Grand Master is running on host node06.local rank # 1 is running on host node06.local rank # 2 is running on host node06.local rank # 3 is running on host node06.local rank # 4 is running on host node06.local rank # 5 is running on host node06.local rank # 6 is running on host node06.local rank # 7 is running on host node06.local rank # 8 is running on host node06.local rank # 9 is running on host node06.local rank # 10 is running on host node06.local rank # 11 is running on host node06.local rank # 12 is running on host node06.local rank # 13 is running on host node06.local rank # 14 is running on host node06.local rank # 15 is running on host node06.local rank # 16 is running on host node06.local rank # 17 is running on host node06.local rank # 18 is running on host node06.local rank # 19 is running on host node06.local rank # 20 is running on host node06.local rank # 21 is running on host node06.local rank # 22 is running on host node07.local rank # 23 is running on host node07.local ****************************************************** * Firefly version 8.1.0, build number 9035 * * Compiled on Wednesday, 20-08-2014, 22:54:52 * *Code development and Intel/AMD specific optimization* * Copyright (c) 1994, 2014 by Alex A. Granovsky, * * Firefly Project, Moscow, Russia. * * Some parts of this program include code due to * * work of Jim Kress, Peter Burger, and Robert Ponec. * ****************************************************** * Firefly Project homepage: * * http://classic.chem.msu.su/gran/firefly/index.html * * e-mail: * * gran@classic.chem.msu.su * *This program is not a free software and is provided * *exclusively to its registered users under the terms * * of Firefly package license agreement * * Unauthorized use of Firefly is strongly prohibited * * This program may not be redistributed without * * the specific, written permission of its developers.* ****************************************************** ****************************************************** * PARTIALLY BASED ON US GAMESS VERSION 6 JUN 1999, * * US GAMESS VERSIONS 6 SEP 2001 AND 12 DEC 2003 * * FROM IOWA STATE UNIVERSITY * * M.W.SCHMIDT, K.K.BALDRIDGE, J.A.BOATZ, S.T.ELBERT, * * M.S.GORDON, J.H.JENSEN, S.KOSEKI, N.MATSUNAGA, * * K.A.NGUYEN, S.J.SU, T.L.WINDUS, * * TOGETHER WITH M.DUPUIS, J.A.MONTGOMERY * * J.COMPUT.CHEM. 14, 1347-1363(1993) * ****************************************************** Core i7 / Linux Firefly version running under Linux. Running on Intel CPU: Brand ID 0, Family 6, Model 45, Stepping 7 CPU Brand String : Intel(R) Xeon(R) CPU E5-2640 0 @ 2.50GHz CPU Features : CMOV, MMX, SSE, SSE2, SSE3, SSSE3, SSE4.1, SSE4.2, AVX, HTT, MWAIT, EM64T Data cache size : L1 32 KB, L2 256 KB, L3 15360 KB max # of cores/package : 16 max # of threads/package : 32 max cache sharing level : 32 actual # of cores/package : 6 actual # of threads/package : 12 actual # of threads/core : 2 Operating System successfully passed SSE support test. Operating System supports AVX/FMA. PARALLEL VERSION (OpenMPI) RUNNING USING 24 PROCESSES (NODES) EXECUTION OF FIREFLY BEGUN 12:26:01 10-APR-2015 ECHO OF THE FIRST FEW INPUT CARDS - INPUT CARD> $CONTRL SCFTYP=mcscf RUNTYP=optimize inttyp=hondo INPUT CARD> NZVAR=1 MAXIT=200 fstint=.t. gencon=.t. INPUT CARD> EXETYP=run d5=.t. icut=11 INPUT CARD> $END INPUT CARD> $moorth nostf=1 nozero=1 tole=0 tolz=0 $end INPUT CARD> $SYSTEM TIMLIM=5000000 mwords=250 INPUT CARD> nojac=1 kdiag=0 $END INPUT CARD> $STATPT NSTEP=3000 METHOD=conic INPUT CARD> hssend=.t. $END INPUT CARD> $zmat auto=.t. dlc=.t. nonvdw(1)=1,2 1,6 $end INPUT CARD> $SCF dirscf=.F. diis=.T. soscf=.F. shift=.F. INPUT CARD> $end INPUT CARD> $BASIS GBASIS=N31 NGAUSS=6 ndfunc=1 $END INPUT CARD> $GUESS GUESS=MOREAD NORB=83 $END INPUT CARD> $MCSCF NUMFO=20 MAXIT=200 CISTEP=GUGA INPUT CARD> soscf=.t. fullnr=.f. istate=1 fors=.t. INPUT CARD> acurcy=5d-8 engtol=5d-13 micit=20 $END INPUT CARD> $p2p p2p=.t. dlb=.t. $END INPUT CARD> $smp csmtx=.t. call64=1 $end INPUT CARD> $DRT group=cs NMCC=17 NDOC=2 NVAL=2 FORS=.t. $END INPUT CARD> $GUGDIA nstate=3 itermx=2200 $END INPUT CARD> $GUGDM2 wstate(1)=1,1,1 $END INPUT CARD> $gugem pack2=.t. $end INPUT CARD> $trans cuttrf=1d-12 mptran=2 dirtrf=.t. aoints=dist altpar=.t. mode=111 $END INPUT CARD> $mcaver jstate=2 conic=2 multiw=.t. $end INPUT CARD> $DATA INPUT CARD> Malondehyde INPUT CARD> Cs INPUT CARD> INPUT CARD> HYDROGEN 1.0 0.0094378691 0.1312863378 0.0000000000 INPUT CARD> OXYGEN 8.0 0.9182968783 -0.2858171281 0.0000000000 INPUT CARD> CARBON 6.0 0.7843705471 -1.6048926022 0.0000000000 INPUT CARD> CARBON 6.0 -0.3786538722 -2.2884123723 0.0000000000 INPUT CARD> CARBON 6.0 -1.6696700234 -1.6077415703 0.0000000000 INPUT CARD> OXYGEN 8.0 -1.8030140159 -0.4121034180 0.0000000000 INPUT CARD> HYDROGEN 1.0 1.7311191930 -2.1121740433 0.0000000000 INPUT CARD> HYDROGEN 1.0 -2.5546973222 -2.2462350779 0.0000000000 INPUT CARD> HYDROGEN 1.0 -0.3600188916 -3.3613403352 0.0000000000 INPUT CARD> $end INPUT CARD>--- OPTIMIZED MCSCF MO-S --- GENERATED AT 9:51:22 2-APR-2015 INPUT CARD>Malondehyde using Symmetry INPUT CARD>E(MCSCF)= -265.6556969488, 0 ITERS, E(NUC)= 164.0800581476 INPUT CARD> $VEC INPUT CARD> 1 1 4.35786096E-04-3.49420015E-04 9.94623709E-01 2.11789027E-02-1.05805067E-03 INPUT CARD> 1 2-8.07634817E-04 0.00000000E+00 4.28912848E-03 6.01098719E-04 2.25237211E-04 INPUT CARD> 1 3 0.00000000E+00-4.11874480E-03-4.12160621E-03-3.97520504E-03 3.38577417E-05 INPUT CARD> 1 4 0.00000000E+00 0.00000000E+00-1.55236265E-05 3.92871897E-04 4.65959723E-05 INPUT CARD> 1 5 3.00316624E-04 0.00000000E+00 6.47228734E-04-9.31093236E-04-4.22650652E-04 INPUT CARD> 1 6 0.00000000E+00-3.20067614E-05-2.27583963E-04-9.50882075E-05-7.12253276E-07 INPUT CARD> 1 7 0.00000000E+00 0.00000000E+00 1.28835965E-05 7.67866234E-05-1.08993128E-06 250000000 WORDS OF MEMORY AVAILABLE This job is executing on 2 unique host(s) Minimum number of processes per host is: 2 Maximum number of processes per host is: 22 On master's host, detected 24 CPU core(s) in aggregate Warning: HTT is enabled, bitmask of physically unique cores is 0x007FF000 SMT aware parts of program will use 2 threads. Creating thread pool to serve up to 128 threads. Activating Call64 option. Using 64-bit DGEMM by default. Loading P2P interface library... loaded successfully (version 2.1). Initializing global P2P interface... topology done. BASIS OPTIONS ------------- GBASIS=N31 IGAUSS= 6 POLAR=POPLE NDFUNC= 1 NFFUNC= 0 DIFFSP= F NPFUNC= 0 DIFFS= F RUN TITLE --------- Malondehyde THE POINT GROUP OF THE MOLECULE IS CS THE ORDER OF THE PRINCIPAL AXIS IS 0 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z HYDROGEN 1.0 0.0178349865 0.2480952044 0.0000000000 OXYGEN 8.0 1.7353294754 -0.5401160547 0.0000000000 CARBON 6.0 1.4822454069 -3.0328072579 0.0000000000 CARBON 6.0 -0.7155520626 -4.3244723306 0.0000000000 CARBON 6.0 -3.1552188341 -3.0381910269 0.0000000000 OXYGEN 8.0 -3.4072024421 -0.7787625386 0.0000000000 HYDROGEN 1.0 3.2713409269 -3.9914301802 0.0000000000 HYDROGEN 1.0 -4.8276779205 -4.2447688012 0.0000000000 HYDROGEN 1.0 -0.6803370555 -6.3520121850 0.0000000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ HYDROGEN OXYGEN CARBON CARBON 1 HYDROGEN 0.0000000 1.0000000 * 1.9012727 * 2.4506238 * 2 OXYGEN 1.0000000 * 0.0000000 1.3258568 * 2.3858896 * 3 CARBON 1.9012727 * 1.3258568 * 0.0000000 1.3490089 * 4 CARBON 2.4506238 * 2.3858896 * 1.3490089 * 0.0000000 5 CARBON 2.4173583 * 2.9060380 * 2.4540422 * 1.4594641 * 6 OXYGEN 1.8921560 * 2.7242396 * 2.8490884 * 2.3557031 * 7 HYDROGEN 2.8279500 * 1.9990647 * 1.0740891 * 2.1171212 * 8 HYDROGEN 3.4967696 3.9880982 3.4001021 2.1764522 * 9 HYDROGEN 3.5121132 3.3306057 2.0963625 * 1.0730898 * CARBON OXYGEN HYDROGEN HYDROGEN 1 HYDROGEN 2.4173583 * 1.8921560 * 2.8279500 * 3.4967696 2 OXYGEN 2.9060380 * 2.7242396 * 1.9990647 * 3.9880982 3 CARBON 2.4540422 * 2.8490884 * 1.0740891 * 3.4001021 4 CARBON 1.4594641 * 2.3557031 * 2.1171212 * 2.1764522 * 5 CARBON 0.0000000 1.2030508 * 3.4379964 1.0913053 * 6 OXYGEN 1.2030508 * 0.0000000 3.9217774 1.9821874 * 7 HYDROGEN 3.4379964 3.9217774 0.0000000 4.2879127 8 HYDROGEN 1.0913053 * 1.9821874 * 4.2879127 0.0000000 9 HYDROGEN 2.1886742 * 3.2833266 2.4358315 * 2.4617216 * HYDROGEN 1 HYDROGEN 3.5121132 2 OXYGEN 3.3306057 3 CARBON 2.0963625 * 4 CARBON 1.0730898 * 5 CARBON 2.1886742 * 6 OXYGEN 3.2833266 7 HYDROGEN 2.4358315 * 8 HYDROGEN 2.4617216 * 9 HYDROGEN 0.0000000 * ... LESS THAN 3.000 ATOMIC BASIS SET ---------------- THE CONTRACTED PRIMITIVE FUNCTIONS HAVE BEEN UNNORMALIZED THE CONTRACTED BASIS FUNCTIONS ARE NOW NORMALIZED TO UNITY SHELL TYPE PRIM EXPONENT CONTRACTION COEFFICIENTS HYDROGEN 1 S 1 18.731137 0.214935 ( 0.033495) 1 S 2 2.825394 0.364571 ( 0.234727) 1 S 3 0.640122 0.415051 ( 0.813757) 2 S 4 0.161278 0.181381 ( 1.000000) OXYGEN 3 S 5 5484.671660 0.831724 ( 0.001831) 3 S 6 825.234946 1.530816 ( 0.013950) 3 S 7 188.046958 2.477149 ( 0.068445) 3 S 8 52.964500 3.256281 ( 0.232714) 3 S 9 16.897570 2.792893 ( 0.470193) 3 S 10 5.799635 0.954938 ( 0.358521) 4 L 11 15.539616 -0.617934 ( -0.110778) 3.116944 ( 0.070874) 4 L 12 3.599934 -0.275721 ( -0.148026) 2.401438 ( 0.339753) 4 L 13 1.013762 0.814208 ( 1.130767) 1.054360 ( 0.727159) 5 L 14 0.270006 0.266956 ( 1.000000) 0.277432 ( 1.000000) 6 D 15 0.800000 1.113825 ( 1.000000) CARBON 7 S 16 3047.524880 0.536345 ( 0.001835) 7 S 17 457.369518 0.989452 ( 0.014037) 7 S 18 103.948685 1.597283 ( 0.068843) 7 S 19 29.210155 2.079187 ( 0.232184) 7 S 20 9.286663 1.774174 ( 0.467941) 7 S 21 3.163927 0.612580 ( 0.362312) 8 L 22 7.868272 -0.399556 ( -0.119332) 1.296082 ( 0.068999) 8 L 23 1.881289 -0.184155 ( -0.160854) 0.993754 ( 0.316424) 8 L 24 0.544249 0.516390 ( 1.143456) 0.495953 ( 0.744308) 9 L 25 0.168714 0.187618 ( 1.000000) 0.154128 ( 1.000000) 10 D 26 0.800000 1.113825 ( 1.000000) CARBON 11 S 27 3047.524880 0.536345 ( 0.001835) 11 S 28 457.369518 0.989452 ( 0.014037) 11 S 29 103.948685 1.597283 ( 0.068843) 11 S 30 29.210155 2.079187 ( 0.232184) 11 S 31 9.286663 1.774174 ( 0.467941) 11 S 32 3.163927 0.612580 ( 0.362312) 12 L 33 7.868272 -0.399556 ( -0.119332) 1.296082 ( 0.068999) 12 L 34 1.881289 -0.184155 ( -0.160854) 0.993754 ( 0.316424) 12 L 35 0.544249 0.516390 ( 1.143456) 0.495953 ( 0.744308) 13 L 36 0.168714 0.187618 ( 1.000000) 0.154128 ( 1.000000) 14 D 37 0.800000 1.113825 ( 1.000000) CARBON 15 S 38 3047.524880 0.536345 ( 0.001835) 15 S 39 457.369518 0.989452 ( 0.014037) 15 S 40 103.948685 1.597283 ( 0.068843) 15 S 41 29.210155 2.079187 ( 0.232184) 15 S 42 9.286663 1.774174 ( 0.467941) 15 S 43 3.163927 0.612580 ( 0.362312) 16 L 44 7.868272 -0.399556 ( -0.119332) 1.296082 ( 0.068999) 16 L 45 1.881289 -0.184155 ( -0.160854) 0.993754 ( 0.316424) 16 L 46 0.544249 0.516390 ( 1.143456) 0.495953 ( 0.744308) 17 L 47 0.168714 0.187618 ( 1.000000) 0.154128 ( 1.000000) 18 D 48 0.800000 1.113825 ( 1.000000) OXYGEN 19 S 49 5484.671660 0.831724 ( 0.001831) 19 S 50 825.234946 1.530816 ( 0.013950) 19 S 51 188.046958 2.477149 ( 0.068445) 19 S 52 52.964500 3.256281 ( 0.232714) 19 S 53 16.897570 2.792893 ( 0.470193) 19 S 54 5.799635 0.954938 ( 0.358521) 20 L 55 15.539616 -0.617934 ( -0.110778) 3.116944 ( 0.070874) 20 L 56 3.599934 -0.275721 ( -0.148026) 2.401438 ( 0.339753) 20 L 57 1.013762 0.814208 ( 1.130767) 1.054360 ( 0.727159) 21 L 58 0.270006 0.266956 ( 1.000000) 0.277432 ( 1.000000) 22 D 59 0.800000 1.113825 ( 1.000000) HYDROGEN 23 S 60 18.731137 0.214935 ( 0.033495) 23 S 61 2.825394 0.364571 ( 0.234727) 23 S 62 0.640122 0.415051 ( 0.813757) 24 S 63 0.161278 0.181381 ( 1.000000) HYDROGEN 25 S 64 18.731137 0.214935 ( 0.033495) 25 S 65 2.825394 0.364571 ( 0.234727) 25 S 66 0.640122 0.415051 ( 0.813757) 26 S 67 0.161278 0.181381 ( 1.000000) HYDROGEN 27 S 68 18.731137 0.214935 ( 0.033495) 27 S 69 2.825394 0.364571 ( 0.234727) 27 S 70 0.640122 0.415051 ( 0.813757) 28 S 71 0.161278 0.181381 ( 1.000000) TOTAL NUMBER OF SHELLS = 28 TOTAL NUMBER OF BASIS FUNCTIONS = 83 NUMBER OF ELECTRONS = 38 CHARGE OF MOLECULE = 0 STATE MULTIPLICITY = 1 NUMBER OF OCCUPIED ORBITALS (ALPHA) = 19 NUMBER OF OCCUPIED ORBITALS (BETA ) = 19 TOTAL NUMBER OF ATOMS = 9 THE NUCLEAR REPULSION ENERGY IS 164.0800581495 TOTAL NUMBER OF CONTAMINANTS DROPPED= 5 $CONTRL OPTIONS --------------- SCFTYP=MCSCF RUNTYP=OPTIMIZE EXETYP=RUN MPLEVL= 0 LOCAL =NONE UNITS =ANGS MULT = 1 ICHARG= 0 MAXIT = 200 NPRINT= 7 IREST = 0 COORD =UNIQUE ECP =NONE NORMF = 0 NORMP = 0 ITOL = 20 ICUT = 11 NZVAR = 1 NOSYM = 0 INTTYP=HONDO GEOM =INPUT PLTORB= F MOLPLT= F RPAC = F AIMPAC= 0 FRIEND= CITYP =NONE DFTTYP=NONE $SYSTEM OPTIONS --------------- KDIAG = 0 MEMORY=250000000 TIMLIM=300000000.0 SEC. COREFL= F PTIME = F XDR = F BALTYP=NXTVAL CBASE = 09001000 FBASE = 053C1030 ---------------- PROPERTIES INPUT ---------------- MOMENTS FIELD POTENTIAL DENSITY IEMOM = 1 IEFLD = 0 IEPOT = 0 IEDEN = 0 WHERE =COMASS WHERE =NUCLEI WHERE =NUCLEI WHERE =NUCLEI OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH IEMINT= 0 IEFINT= 0 IEDINT= 0 MORB = 0 ---------------------- INTEGRAL INPUT OPTIONS ---------------------- NOPK = 1 NORDER= 0 SCHWRZ= T ATTENTION! AO INTEGRALS WILL BE PACKED. THRESHOLD FOR PACKING PKTHR = 0.10000000D-03 ------------------------------- INTEGRAL TRANSFORMATION OPTIONS ------------------------------- NWORD = 0 CUTTRF = 1.0E-12 MPTRAN = 2 DIRTRF = T AOINTS =DIST IREST = 0 ---------------------- MCSCF INPUT PARAMETERS ---------------------- CONVERGER SELECTION: FOCAS = F SOSCF = T FULLNR = F QUD = F SECULAR EQUATION METHOD CISTEP = GUGA --- GENERAL INPUT OPTIONS: MAXIT = 200 MICIT = 20 ACURCY= 5.000E-08 DAMP = 0.000 CANONC= 1 ENGTOL= 5.000E-13 EKT = F NPUNCH= 2 NWORD = 0 --- INPUT FOR SOSCF CONVERGER: FORS = T NUMFO = 20 GENERATING H-BOND 6 1 ----------------------------------------------- STATISTICS ON AUTOMATIC COORDINATE GENERATION ----------------------------------------------- NUMBER OF USER SPECIFIED BONDS 2 NUMBER OF AUTOGENERATED H-BONDS 1 NUMBER OF BONDS 9 NUMBER OF ANGLES KEPT 12 NUMBER OF ANGLES DELETED 0 NUMBER OF TORSIONS KEPT 8 NUMBER OF TORSIONS DELETED 0 NUMBER OF OUT OF PLANE BENDS KEPT 6 NUMBER OF OUT OF PLANE BENDS DELETED 0 NUMBER OF GENERATED PSEUDOBONDS 0 NUMBER OF EXTRA COORD. 0 NUMBER OF EXTRA COORD. FOR CONSTRAINTS 0 NUMBER OF CONSTRAINED COORD. 0 TOTAL NUMBER OF PRIMITIVES 35 ----------------------------------------------- --- ENCODED Z MATRIX --- COORD TYPE I J K L M N 1 1 1 2 2 1 1 6 3 1 2 3 4 1 3 4 5 1 3 7 6 1 4 5 7 1 4 9 8 1 5 6 9 1 5 8 10 2 1 2 3 11 2 1 6 5 12 2 2 1 6 13 2 2 3 4 14 2 2 3 7 15 2 3 4 5 16 2 3 4 9 17 2 4 3 7 18 2 4 5 6 19 2 4 5 8 20 2 5 4 9 21 2 6 5 8 22 3 1 2 3 4 23 3 1 6 5 4 24 3 2 1 6 5 25 3 2 3 4 5 26 3 3 2 1 6 27 3 3 4 5 6 28 3 7 3 4 9 29 3 8 5 4 9 30 4 1 2 3 7 31 4 1 6 5 8 32 4 2 3 4 9 33 4 3 4 5 8 34 4 5 4 3 7 35 4 6 5 4 9 INDEP./SYM. INTERNAL COORDINATES -------------------------------- CRD 1= 0.4180 ( 4) 0.1225 ( 5) 0.4852 ( 6) 0.2038 ( 7) 0.1115 ( 9) 0.1000 ( 11) -0.2788 ( 14) -0.1708 ( 15) 0.3244 ( 17) 0.3776 ( 19) 0.1285 ( 20) -0.3242 ( 21) CRD 2= -0.3908 ( 4) 0.3100 ( 6) 0.2047 ( 14) -0.5174 ( 16) -0.2908 ( 17) -0.1052 ( 18) 0.2558 ( 19) 0.4770 ( 20) -0.1505 ( 21) CRD 3= 0.1879 ( 1) -0.2439 ( 3) 0.3187 ( 5) 0.1686 ( 6) -0.3294 ( 7) -0.1237 ( 8) -0.2668 ( 11) 0.3226 ( 12) -0.3797 ( 13) 0.1536 ( 14) 0.3936 ( 15) -0.1709 ( 16) 0.2261 ( 17) -0.2227 ( 20) CRD 4= 0.3178 ( 2) 0.1979 ( 4) -0.1385 ( 5) -0.1329 ( 6) -0.1605 ( 7) 0.4118 ( 9) -0.2933 ( 10) 0.3159 ( 11) 0.2350 ( 13) -0.1645 ( 14) 0.1729 ( 15) -0.4439 ( 18) 0.2158 ( 19) -0.1090 ( 20) 0.2281 ( 21) CRD 5= -0.3294 ( 1) -0.1985 ( 2) -0.5533 ( 3) -0.2073 ( 4) -0.3409 ( 5) -0.1650 ( 6) -0.1346 ( 7) -0.2405 ( 8) -0.2072 ( 9) -0.1053 ( 10) -0.1390 ( 11) 0.1821 ( 12) -0.3248 ( 14) 0.2307 ( 17) CRD 6= -0.1361 ( 2) 0.2197 ( 3) -0.2300 ( 6) -0.1924 ( 7) -0.5710 ( 8) -0.2014 ( 9) -0.1053 ( 10) 0.2105 ( 11) 0.2228 ( 14) 0.1039 ( 16) -0.1692 ( 17) 0.3934 ( 19) -0.1461 ( 20) -0.3709 ( 21) CRD 7= -0.1259 ( 22) 0.2340 ( 24) 0.3531 ( 25) -0.1787 ( 26) -0.2645 ( 27) 0.3611 ( 28) -0.2610 ( 29) -0.2841 ( 30) 0.2131 ( 31) 0.1390 ( 32) -0.3746 ( 33) 0.4607 ( 34) CRD 8= -0.3105 ( 22) -0.3515 ( 23) 0.2761 ( 24) 0.2283 ( 25) 0.2226 ( 27) 0.2134 ( 28) 0.2599 ( 29) -0.1741 ( 30) -0.5064 ( 31) 0.2827 ( 32) 0.3242 ( 33) CRD 9= -0.2624 ( 1) -0.3620 ( 2) -0.2087 ( 4) 0.2476 ( 5) -0.1273 ( 6) -0.4213 ( 7) 0.1742 ( 8) 0.2759 ( 9) 0.3953 ( 10) 0.1959 ( 11) -0.3447 ( 12) -0.1223 ( 13) 0.1966 ( 17) -0.1093 ( 18) CRD 10= 0.3896 ( 1) 0.4189 ( 2) -0.2831 ( 7) -0.4224 ( 9) -0.3572 ( 12) 0.1022 ( 13) -0.3448 ( 14) -0.1976 ( 16) 0.2426 ( 17) 0.1705 ( 20) CRD 11= 0.1310 ( 23) 0.1276 ( 25) -0.2122 ( 27) -0.3095 ( 29) 0.4205 ( 30) -0.2108 ( 31) 0.4543 ( 32) 0.1050 ( 33) -0.2932 ( 34) -0.5338 ( 35) CRD 12= -0.3835 ( 1) 0.1946 ( 4) 0.5827 ( 5) -0.1894 ( 6) 0.1859 ( 7) -0.3088 ( 9) -0.1448 ( 10) 0.1470 ( 12) -0.2676 ( 16) -0.1176 ( 18) -0.1357 ( 19) 0.2799 ( 20) 0.2533 ( 21) CRD 13= -0.2262 ( 1) 0.3708 ( 3) 0.1875 ( 4) -0.1565 ( 5) -0.5683 ( 7) 0.4075 ( 8) -0.2605 ( 9) -0.1890 ( 10) 0.3364 ( 12) -0.1087 ( 15) CRD 14= 0.5317 ( 1) -0.6187 ( 2) 0.2307 ( 4) -0.1399 ( 5) -0.1397 ( 6) -0.2122 ( 10) 0.1281 ( 11) 0.1256 ( 12) -0.2044 ( 16) -0.1285 ( 19) 0.2150 ( 20) 0.1515 ( 21) CRD 15= 0.2396 ( 1) -0.1357 ( 2) -0.4546 ( 3) 0.1000 ( 4) 0.2898 ( 5) -0.2899 ( 6) 0.5092 ( 8) -0.1334 ( 9) 0.1757 ( 13) 0.1074 ( 16) -0.2392 ( 17) 0.2899 ( 19) -0.2369 ( 21) CRD 16= -0.1090 ( 2) -0.2156 ( 3) 0.2755 ( 4) -0.3393 ( 5) 0.2140 ( 6) -0.4419 ( 9) 0.2957 ( 10) 0.2311 ( 11) -0.1525 ( 12) -0.2217 ( 13) 0.2964 ( 14) 0.1453 ( 15) -0.2979 ( 18) -0.1021 ( 20) 0.2649 ( 21) CRD 17= 0.1010 ( 1) -0.1824 ( 2) 0.2648 ( 3) -0.5168 ( 4) 0.1169 ( 5) 0.1970 ( 6) 0.2270 ( 7) 0.1552 ( 8) -0.2856 ( 9) -0.1884 ( 10) 0.1149 ( 11) -0.2354 ( 14) 0.2007 ( 15) 0.1712 ( 17) -0.2901 ( 18) 0.1711 ( 19) -0.2931 ( 20) 0.1190 ( 21) CRD 18= -0.3025 ( 22) -0.3593 ( 23) 0.2509 ( 24) 0.1927 ( 25) 0.2546 ( 27) -0.3768 ( 28) -0.3285 ( 29) 0.1876 ( 30) 0.2640 ( 31) 0.1335 ( 32) -0.3023 ( 33) -0.2972 ( 34) 0.2331 ( 35) CRD 19= 0.1309 ( 1) -0.2417 ( 3) 0.2708 ( 5) 0.4858 ( 6) -0.3074 ( 7) -0.2429 ( 8) 0.1094 ( 11) 0.2949 ( 13) -0.2800 ( 15) 0.3174 ( 16) -0.2767 ( 17) -0.2022 ( 19) 0.2134 ( 21) CRD 20= 0.1579 ( 22) 0.4355 ( 24) 0.2086 ( 25) -0.5084 ( 26) -0.2791 ( 27) -0.3582 ( 28) 0.3506 ( 29) 0.2797 ( 30) -0.1621 ( 31) -0.1687 ( 32) 0.1125 ( 35) CRD 21= 0.4013 ( 22) -0.2442 ( 23) 0.3510 ( 24) -0.4110 ( 25) -0.3881 ( 26) 0.3667 ( 27) 0.3374 ( 28) -0.2780 ( 29) THE DETERMINANT OF THE G MATRIX IS 10**( -8) -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 1 2 1.8897260 1.0000000 2 STRETCH 1 6 3.5756563 1.8921560 3 STRETCH 2 3 2.5055061 1.3258568 4 STRETCH 3 4 2.5492572 1.3490089 5 STRETCH 3 7 2.0297341 1.0740891 6 STRETCH 4 5 2.7579872 1.4594641 7 STRETCH 4 9 2.0278456 1.0730898 8 STRETCH 5 6 2.2734363 1.2030508 9 STRETCH 5 8 2.0622680 1.0913053 10 BEND 1 2 3 1.8998686 108.8544515 11 BEND 1 6 5 1.7510117 100.3255777 12 BEND 2 1 6 2.4200549 138.6589337 13 BEND 2 3 4 2.2033129 126.2405319 14 BEND 2 3 7 1.9614995 112.3856412 15 BEND 3 4 5 2.1250611 121.7570349 16 BEND 3 4 9 2.0847626 119.4480990 17 BEND 4 3 7 2.1183729 121.3738269 18 BEND 4 5 6 2.1670614 124.1634702 19 BEND 4 5 8 2.0314237 116.3920040 20 BEND 5 4 9 2.0733615 118.7948661 21 BEND 6 5 8 2.0847002 119.4445258 22 TORSION 1 2 3 4 0.0000000 0.0000015 23 TORSION 1 6 5 4 0.0000000 0.0000000 24 TORSION 2 1 6 5 0.0000000 0.0000000 25 TORSION 2 3 4 5 0.0000000 0.0000000 26 TORSION 3 2 1 6 0.0000000 0.0000000 27 TORSION 3 4 5 6 0.0000000 0.0000000 28 TORSION 7 3 4 9 0.0000000 0.0000009 29 TORSION 8 5 4 9 0.0000000 0.0000000 30 PLA.BEND 1 2 3 7 0.0000000 0.0000000 31 PLA.BEND 1 6 5 8 0.0000000 0.0000000 32 PLA.BEND 2 3 4 9 0.0000000 0.0000000 33 PLA.BEND 3 4 5 8 0.0000000 0.0000000 34 PLA.BEND 5 4 3 7 0.0000000 0.0000000 35 PLA.BEND 6 5 4 9 0.0000000 0.0000000 ------------------------------------------ THE POINT GROUP IS CS , NAXIS= 0, ORDER= 2 ------------------------------------------ DIMENSIONS OF THE SYMMETRY SUBSPACES ARE A' = 63 A'' = 20 ..... DONE SETTING UP THE RUN ..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.85 , TOTAL = 1.4 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 1.60 , TOTAL = 1.6 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 52.98%, TOTAL = 86.01% ----------------------------- STATIONARY POINT LOCATION RUN ----------------------------- OBTAINING INITIAL HESSIAN, HESS=GUESS REUSE= F DIAGONAL GUESS HESSIAN IN INTERNAL COORDS IS 1 0.3332 2 0.0588 3 0.4409 4 0.5220 5 0.3572 6 0.4211 7 0.3579 8 0.5598 9 0.3455 10 0.2183 11 0.1811 12 0.1583 13 0.2635 14 0.2264 15 0.2672 16 0.2364 17 0.2363 18 0.2644 19 0.2283 20 0.2294 21 0.2330 22 0.2500 23 0.2500 24 0.2500 25 0.2500 26 0.2500 27 0.2500 28 0.2500 29 0.2500 30 0.2500 31 0.2500 32 0.2500 33 0.2500 34 0.2500 35 0.2500 TRANSFORMING HESSIAN TO SYMMETRY COORDINATES PARAMETERS CONTROLLING GEOMETRY SEARCH ARE METHOD =QA UPHESS =BFGS NNEG = 0 NFRZ = 0 NSTEP = 3000 IFOLOW = 1 HESS =GUESS RESTAR = F IHREP = 0 HSSEND = T NPRT = 0 NPUN = 0 OPTTOL = 1.000E-04 RMIN = 1.500E-03 RMAX = 1.000E-01 RLIM = 7.000E-02 DXMAX = 3.000E-01 PURIFY = F MOVIE = F TRUPD = T TRMAX = 5.000E-01 TRMIN = 5.000E-02 ITBMAT = 100 STPT = F STSTEP = 1.000E-02 PROJCT= T MAXDII = 20 NSKIP = 2 NSERCH= 0 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 0.0094378691 0.1312863378 0.0000000000 OXYGEN 8.0 0.9182968783 -0.2858171281 0.0000000000 CARBON 6.0 0.7843705471 -1.6048926022 0.0000000000 CARBON 6.0 -0.3786538722 -2.2884123723 0.0000000000 CARBON 6.0 -1.6696700234 -1.6077415703 0.0000000000 OXYGEN 8.0 -1.8030140159 -0.4121034180 0.0000000000 HYDROGEN 1.0 1.7311191930 -2.1121740433 0.0000000000 HYDROGEN 1.0 -2.5546973222 -2.2462350779 0.0000000000 HYDROGEN 1.0 -0.3600188916 -3.3613403352 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 0.0094378691 0.1312863378 0.0000000000 OXYGEN 8.0 0.9182968783 -0.2858171281 0.0000000000 CARBON 6.0 0.7843705471 -1.6048926022 0.0000000000 CARBON 6.0 -0.3786538722 -2.2884123723 0.0000000000 CARBON 6.0 -1.6696700234 -1.6077415703 0.0000000000 OXYGEN 8.0 -1.8030140159 -0.4121034180 0.0000000000 HYDROGEN 1.0 1.7311191930 -2.1121740433 0.0000000000 HYDROGEN 1.0 -2.5546973222 -2.2462350779 0.0000000000 HYDROGEN 1.0 -0.3600188916 -3.3613403352 0.0000000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 1 2 1.8897260 1.0000000 2 STRETCH 1 6 3.5756563 1.8921560 3 STRETCH 2 3 2.5055061 1.3258568 4 STRETCH 3 4 2.5492572 1.3490089 5 STRETCH 3 7 2.0297341 1.0740891 6 STRETCH 4 5 2.7579872 1.4594641 7 STRETCH 4 9 2.0278456 1.0730898 8 STRETCH 5 6 2.2734363 1.2030508 9 STRETCH 5 8 2.0622680 1.0913053 10 BEND 1 2 3 1.8998686 108.8544515 11 BEND 1 6 5 1.7510117 100.3255777 12 BEND 2 1 6 2.4200549 138.6589337 13 BEND 2 3 4 2.2033129 126.2405319 14 BEND 2 3 7 1.9614995 112.3856412 15 BEND 3 4 5 2.1250611 121.7570349 16 BEND 3 4 9 2.0847626 119.4480990 17 BEND 4 3 7 2.1183729 121.3738269 18 BEND 4 5 6 2.1670614 124.1634702 19 BEND 4 5 8 2.0314237 116.3920040 20 BEND 5 4 9 2.0733615 118.7948661 21 BEND 6 5 8 2.0847002 119.4445258 22 TORSION 1 2 3 4 0.0000000 0.0000015 23 TORSION 1 6 5 4 0.0000000 0.0000000 24 TORSION 2 1 6 5 0.0000000 0.0000000 25 TORSION 2 3 4 5 0.0000000 0.0000000 26 TORSION 3 2 1 6 0.0000000 0.0000000 27 TORSION 3 4 5 6 0.0000000 0.0000000 28 TORSION 7 3 4 9 0.0000000 0.0000009 29 TORSION 8 5 4 9 0.0000000 0.0000000 30 PLA.BEND 1 2 3 7 0.0000000 0.0000000 31 PLA.BEND 1 6 5 8 0.0000000 0.0000000 32 PLA.BEND 2 3 4 9 0.0000000 0.0000000 33 PLA.BEND 3 4 5 8 0.0000000 0.0000000 34 PLA.BEND 5 4 3 7 0.0000000 0.0000000 35 PLA.BEND 6 5 4 9 0.0000000 0.0000000 ******************** 1 ELECTRON INTEGRALS ******************** TIME TO DO ORDINARY INTEGRALS= 0.09 TIME TO DO DIPOLE INTEGRALS= 0.00 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.16 , TOTAL = 1.5 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.31 , TOTAL = 1.9 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 52.26%, TOTAL = 80.60% ------------- GUESS OPTIONS ------------- GUESS =MOREAD NORB = 83 NORDER= 0 MIX = F PRTMO = F SYMDEN= F TOLZ = 0.0E+00 TOLE = 0.0E+00 INITIAL GUESS ORBITALS GENERATED BY MOREAD ROUTINE. CONDITION NUMBER OF OVERLAP MATRIX IS: 3.24846607E+00 SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BOTH SET(S). 19 ORBITALS ARE OCCUPIED ( 5 CORE ORBITALS). 1=A' 2=A' 3=A' 4=A' 5=A' 6=A' 7=A' 8=A' 9=A' 10=A' 11=A' 12=A' 13=A' 14=A'' 15=A' 16=A'' 17=A' 18=A'' 19=A' 20=A'' 21=A'' 22=A' 23=A' 24=A' 25=A' 26=A' 27=A' 28=A' 29=A' 30=A'' 31=A' 32=A'' 33=A' 34=A' 35=A'' 36=A' 37=A' 38=A' 39=A' 40=A'' 41=A' 42=A' 43=A' 44=A' 45=A'' 46=A' 47=A'' 48=A' 49=A' 50=A' 51=A' 52=A' 53=A'' 54=A'' 55=A' 56=A'' 57=A' 58=A' 59=A'' 60=A' 61=A'' 62=A' 63=A' 64=A' 65=A' 66=A'' 67=A'' 68=A' 69=A' 70=A' 71=A'' 72=A' 73=A' 74=A'' 75=A' 76=A' 77=A' 78=A' 79=A' 80=A' 81=A' 82=A' 83=A' ...... END OF INITIAL ORBITAL SELECTION ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.23 , TOTAL = 1.8 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.45 , TOTAL = 2.4 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 50.90%, TOTAL = 74.92% DIRECT TRANSFORMATION SKIPS AO INTEGRAL STORAGE ON DISK. SCHWARZ INEQUALITY OVERHEAD: 3481 INTEGRALS, CPU TIME= 0.06 ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.06 , TOTAL = 1.8 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.13 , TOTAL = 2.5 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 47.83%, TOTAL = 73.56% ----------------- MCSCF CALCULATION ----------------- ----- NUCLEAR ENERGY ----- = 164.0800581495 ----------------------- ---------------------------- GUGA DISTINCT ROW TABLE WRITTEN BY B.R.BROOKS,P.SAXE ----------------------- ---------------------------- GROUP=CS NPRT= 0 FORS= T INTACT= F FOCI= F MXNINT= 20000 SOCI= F MXNEME= 7500 IEXCIT= 0 NWORD = 180018 -CORE- -INTERNAL- -EXTERNAL- NFZC= 0 NDOC= 2 NEXT= 0 NMCC= 17 NAOS= 0 NFZV= 0 NBOS= 0 NALP= 0 NVAL= 2 THE MAXIMUM ELECTRON EXCITATION WILL BE 4 SYMMETRIES FOR THE 17 CORE, 4 ACTIVE, 0 EXTERNAL MO-S ARE CORE= A' A' A' A' A' A' A' A' A' A' A' A' A' A'' A' A'' A' ACTIVE= A'' A' A'' A'' DOC DOC VAL VAL MOLECULAR CHARGE = 0 NUMBER OF ALPHA ELECTRONS = 19 NUMBER OF BETA ELECTRONS = 19 THE ELECTRONIC STATE IS 1-A' THE DISTINCT ROW TABLE HAS 12 ROWS. THE WAVEFUNCTION CONTAINS 12 WALKS (CSF-S). TOTAL NUMBER OF INTEGRALS = 46 NUMBER OF INTEGRALS/GROUP = 46 NUMBER OF INTEGRAL GROUPS = 1 MAXIMUM RECORD SIZES ARE 8225 FOR UNIT 11 22 FOR UNIT 12 15001 FOR UNIT 15 22501 FOR UNIT 16 ...... END OF -DRT- GENERATION ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.02 , TOTAL = 1.8 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.18 , TOTAL = 2.7 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 11.13%, TOTAL = 69.35% OPENING FILE DAFL30 WITH 81 LOGICAL RECORDS OF 6889 WORDS DAFL30 WILL CONTAIN A MAXIMUM OF 8748 PHYSICAL RECORDS EACH PHYSICAL RECORD WILL CONTAIN 64 WORDS EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION SCHWARZ INEQUALITY OVERHEAD: 3481 INTEGRALS, CPU TIME= 0.05 ------------------------------ CASSCF INTEGRAL TRANSFORMATION ------------------------------ AO INTEGRALS WILL BE CALCULATED IN DIRECT MODE... MEMORY WHICH WOULD BE NEEDED FOR SINGLE PASS TRANSFORMATION = 1253181 ----- CHOOSING TWO STEPS TRANSFORMATION ----- NUMBER OF WORDS USED = 120718 NUMBER OF WORDS AVAILABLE = 249999546 ----- NUCLEAR REPULSION ENERGY = 164.08005815 ----- FROZEN CORE ENERGY = -424.63290255 ... SYMMETRY ... CPU = 0.04 ... (PQ|RS) -> (PQ|KL) ... CPU = 0.15 ... (PQ|KL) -> (IJ|KL) ... CPU = 0.00 NUMBER OF (PQ|KL) INTEGRALS WRITTEN 461 NUMBER OF (IJ|KL) INTEGRALS WRITTEN 34 ..... END OF CAS INTEGRAL TRANSFORMATION ..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.24 , TOTAL = 2.1 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 1.10 , TOTAL = 3.8 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 21.72%, TOTAL = 55.40% ------------------------ GUGA-CI INTEGRAL SORTING ------------------------ 30043 WORDS NEEDED TO SORT 46 GUGA INTEGRALS IN MEMORY 249999546 WORDS ARE AVAILABLE CHOOSING IN-MEMORY SORTING... IN CORE ALGORITHM SORTED 7 NON-ZERO 1E- INTEGRALS IN CORE ALGORITHM SORTED 34 NON-ZERO 2E- INTEGRALS ...... END OF INTEGRAL SORTING ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.04 , TOTAL = 2.1 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 4.1 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 13.96%, TOTAL = 52.48% ------------------------- --------------------------------------- ENERGY MATRIX CALCULATION WRITTEN BY B.R.BROOKS,W.D.LAIDIG,P.SAXE ------------------------- --------------------------------------- COMPUTING THE HAMILTONIAN FOR THE 12 CSF-S... 102 IS THE TOTAL NUMBER OF GENERATED LOOPS 102 WERE CREATED BY THE LOOP-DRIVEN ALGORITHM 0 WERE CREATED IMPLICITLY 102 IS THE TOTAL NUMBER OF PROCESSED LOOPS 35 DIAGONAL LOOPS ARE STORED ON WORK15 IN 1 BUFFERS OF 7500 ELEMENTS. 67 OFF DIAGONAL LOOPS ARE STORED ON WORK16 IN 1 BUFFERS OF 7500 ELEMENTS. ...... END OF ENERGY MATRIX CALCULATION ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.01 , TOTAL = 2.1 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.08 , TOTAL = 4.1 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 12.53%, TOTAL = 51.71% ----------------------------------------- DAVIDSON METHOD CI-MATRIX DIAGONALIZATION PROGRAM WRITTEN BY ALEX A. GRANOVSKY ----------------------------------------- NUMBER OF STATES REQUESTED = 3 MAX. NUMB. OF EXPAN. VEC = 30 MAX. NUMB. IMPROVED STATES = 3 MAX. NUMB. OF ITERATIONS = 2200 CONVERGENCE CRITERION = 1.0E-05 CHOOSING TO SOLVE SECULAR EQUATION IN MEMORY NUMBER OF WORDS AVAILABLE = 249999546 NUMBER OF WORDS USED = 19938 ENERGY MATRIX BUFFER SIZE = 7500 6 LOWEST DIAGONAL ELEMENTS OF HAMILTONIAN ARE -265.6250854 (CSF 1) -265.1945495 (CSF 5) -264.9711885 (CSF 9) -264.6562346 (CSF 2) -264.3873723 (CSF 6) -263.8765398 (CSF 10) SOLUTION FOUND WITH DIRECT METHOD STATE # 1 ENERGY = -265.652514575 CSF COEF OCCUPANCY (IGNORING CORE) --- ---- --------- --------- ----- 1 0.982980 2200 9 -0.177033 0220 STATE # 2 ENERGY = -265.224743016 CSF COEF OCCUPANCY (IGNORING CORE) --- ---- --------- --------- ----- 2 -0.054958 1201 5 -0.959018 1210 9 -0.267726 0220 STATE # 3 ENERGY = -264.936529499 CSF COEF OCCUPANCY (IGNORING CORE) --- ---- --------- --------- ----- 1 -0.167780 2200 2 0.086777 1201 5 0.262770 1210 6 -0.086805 0211 9 -0.940398 0220 ...... END OF CI-MATRIX DIAGONALIZATION ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.02 , TOTAL = 2.2 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.13 , TOTAL = 4.3 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 15.98%, TOTAL = 50.66% ------------------------------ ------------------------------------ APPROXIMATE SECOND-ORDER MCSCF PROGRAM WRITTEN BY ALEX A. GRANOVSKY ------------------------------ ------------------------------------ NUMBER OF WORDS NEEDED = 87589 NUMBER AVAILABLE = 249999546 ----- GAMMA(IJKL)*(PQ|KL) PRODUCTS ----- CPU TIME = 0.000 ----- ORBITAL SYMMETRY ----- CPU TIME = 0.010 ----- FOCK OPERATORS CONSTRUCTION ----- CPU TIME = 0.180 ----- WARNING : CORE-ACTIVE GAP = 0.42575 ----- WARNING : ACTIVE-VIRTUAL GAP = 0.34542 MICIT = 1 ASYMM = 0.133118 ROTMAX = 0.061165 ----- EFFECTIVE FOCK + ROTATE ORBS ----- CPU TIME = 0.020 MICIT = 2 ASYMM = 0.096258 ROTMAX = 0.016777 MICIT = 3 ASYMM = 0.089934 ROTMAX = 0.094447 MICIT = 4 ASYMM = 0.083245 ROTMAX = 0.062258 MICIT = 5 ASYMM = 0.085744 ROTMAX = 0.038148 MICIT = 6 ASYMM = 0.092603 ROTMAX = 0.031165 MICIT = 7 ASYMM = 0.096785 ROTMAX = 0.067893 MICIT = 8 ASYMM = 0.105058 ROTMAX = 0.085198 MICIT = 9 ASYMM = 0.088647 ROTMAX = 0.054575 MICIT = 10 ASYMM = 0.086293 ROTMAX = 0.064146 MICIT = 11 ASYMM = 0.089212 ROTMAX = 0.060960 MICIT = 12 ASYMM = 0.113432 ROTMAX = 0.040201 MICIT = 13 ASYMM = 0.128440 ROTMAX = 0.042682 MICIT = 14 ASYMM = 0.135330 ROTMAX = 0.047076 MICIT = 15 ASYMM = 0.132072 ROTMAX = 0.046559 MICIT = 16 ASYMM = 0.124650 ROTMAX = 0.090611 MICIT = 17 ASYMM = 0.102398 ROTMAX = 0.086098 MICIT = 18 ASYMM = 0.126176 ROTMAX = 0.062791 MICIT = 19 ASYMM = 0.133488 ROTMAX = 0.062465 MICIT = 20 ASYMM = 0.137153 ROTMAX = 0.063901 ..... DONE WITH CASSCF ORBITAL UPDATE ..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 1.86 , TOTAL = 4.0 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 3.82 , TOTAL = 8.1 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 48.72%, TOTAL = 49.74% ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP 1 -265.271262363 -265.271262363 0.133118 6.117E-02 20 0.0000 2 -265.354799670 -0.083537307 0.071499 2.999E-02 20 0.0000 3 -265.384388536 -0.029588866 0.057925 3.247E-02 20 0.0000 4 -265.402252330 -0.017863794 0.031513 3.394E-02 20 0.0000 5 -265.419089384 -0.016837054 0.032056 2.355E-02 20 0.0000 6 -265.430986687 -0.011897303 0.020061 5.298E-02 2 0.0000 7 -265.434190417 -0.003203730 0.010889 8.336E-02 1 0.0000 8 -265.435378344 -0.001187927 0.005176 4.642E-02 1 0.0000 9 -265.435633086 -0.000254742 0.003352 1.941E-02 1 0.0000 10 -265.435682201 -0.000049116 0.003166 4.423E-02 1 0.0000 11 -265.435823592 -0.000141390 0.001817 4.073E-02 1 0.0000 12 -265.435946457 -0.000122866 0.000813 3.303E-02 1 0.0000 13 -265.436023269 -0.000076812 0.000427 3.765E-02 1 0.0000 14 -265.436100448 -0.000077179 0.000412 4.108E-02 1 0.0000 15 -265.436178417 -0.000077969 0.000390 3.411E-02 1 0.0000 16 -265.436238533 -0.000060116 0.000367 5.756E-02 1 0.0000 17 -265.436328209 -0.000089676 0.000320 4.014E-02 1 0.0000 18 -265.436380882 -0.000052673 0.000280 3.788E-02 1 0.0000 19 -265.436422429 -0.000041547 0.000234 1.883E-02 1 0.0000 20 -265.436440620 -0.000018191 0.000208 1.755E-02 1 0.0000 ----------START APPROXIMATE SECOND ORDER MCSCF---------- 21 -265.436456206 -0.000015587 0.000178 2.626E-03 1 0.0000 22 -265.436476624 -0.000020417 0.000102 4.098E-03 1 0.0000 23 -265.436486530 -0.000009906 0.000087 1.857E-04 1 0.0000 24 -265.436487465 -0.000000935 0.000068 1.248E-04 1 0.0000 25 -265.436487823 -0.000000358 0.000015 7.286E-06 1 0.0000 26 -265.436487861 -0.000000039 0.000019 7.542E-06 1 0.0000 27 -265.436487878 -0.000000017 0.000016 2.650E-07 1 0.0000 28 -265.436487880 -0.000000002 0.000007 4.465E-08 1 0.0000 29 -265.436487880 0.000000000 0.000001 4.194E-08 1 0.0000 30 -265.436487880 0.000000000 0.000001 6.195E-09 1 0.0000 31 -265.436487880 0.000000000 0.000001 2.066E-09 1 0.0000 32 -265.436487880 0.000000000 0.000000 1.548E-10 1 0.0000 33 -265.436487880 0.000000000 0.000000 2.403E-11 1 0.0000 34 -265.436487880 0.000000000 0.000000 5.883E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.4364878803 AFTER 34 ITERATIONS -MCCI- BASED ON OPTIMIZED ORBITALS ---------------------------------- STATE # 1 ENERGY = -265.638505785 CSF COEF OCCUPANCY (IGNORING CORE) --- ---- --------- --------- ----- 1 0.968688 2200 2 0.142153 1201 3 -0.064636 0202 4 -0.013514 2002 5 -0.134863 1210 6 0.055724 0211 7 -0.024677 2011 8 -0.006154 1012 9 -0.120773 0220 10 -0.022691 2020 11 -0.003477 1021 12 0.004805 0022 STATE # 2 ENERGY = -265.400227175 CSF COEF OCCUPANCY (IGNORING CORE) --- ---- --------- --------- ----- 1 -0.116042 2200 2 -0.123973 1201 3 -0.026600 0202 4 0.000846 2002 5 -0.959768 1210 6 0.193791 0211 7 -0.009112 2011 8 -0.015527 1012 9 0.104794 0220 10 -0.015762 2020 11 -0.013232 1021 12 0.004116 0022 STATE # 3 ENERGY = -265.270730681 CSF COEF OCCUPANCY (IGNORING CORE) --- ---- --------- --------- ----- 1 0.191230 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73 O 6 YY 0.000000 0.122891 0.084214 0.000000 0.213534 74 O 6 ZZ 0.000000 -0.135413 0.126639 0.000000 -0.116038 75 O 6 XY 0.000000 0.183111 0.424346 0.000000 0.503434 76 O 6 XZ -0.118687 0.000000 0.000000 0.035379 0.000000 77 O 6 YZ 0.558953 0.000000 0.000000 -0.844732 0.000000 78 H 7 S 0.000000 0.311134 0.315691 0.000000 0.022837 79 H 7 S 0.000000 -0.411242 -0.199695 0.000000 0.046182 80 H 8 S 0.000000 0.139853 -0.273136 0.000000 -0.119827 81 H 8 S 0.000000 -0.127594 0.269117 0.000000 0.177127 82 H 9 S 0.000000 -0.287706 -0.074261 0.000000 0.005445 83 H 9 S 0.000000 0.418434 -0.018539 0.000000 -0.098259 76 77 78 0.0000 0.0000 0.0000 A' A' A' 1 H 1 S -0.386390 0.048898 0.097225 2 H 1 S -0.212696 -0.145641 0.307014 3 O 2 S 0.031090 -0.012997 -0.027837 4 O 2 S 0.285602 -0.146259 -0.108949 5 O 2 X 0.102086 0.008167 -0.031831 6 O 2 Y 0.085692 -0.075836 -0.116168 7 O 2 Z 0.000000 0.000000 0.000000 8 O 2 S -1.363874 0.586250 0.846310 9 O 2 X -0.232368 0.006348 0.204086 10 O 2 Y 1.114302 -0.266504 -0.734019 11 O 2 Z 0.000000 0.000000 0.000000 12 O 2 XX 0.584197 -0.139165 -0.325408 13 O 2 YY -0.776494 0.258623 0.478312 14 O 2 ZZ 0.192297 -0.119458 -0.152904 15 O 2 XY -0.525436 -0.025858 -0.098005 16 O 2 XZ 0.000000 0.000000 0.000000 17 O 2 YZ 0.000000 0.000000 0.000000 18 C 3 S 0.019447 0.006341 0.029479 19 C 3 S 0.298684 -0.190423 -0.404734 20 C 3 X 0.433716 -0.008029 0.154999 21 C 3 Y 0.831898 -0.182876 -0.143098 22 C 3 Z 0.000000 0.000000 0.000000 23 C 3 S -0.272542 0.209418 -1.143540 24 C 3 X 0.502136 -0.294266 0.060511 25 C 3 Y 1.211502 -0.306252 -0.488915 26 C 3 Z 0.000000 0.000000 0.000000 27 C 3 XX -0.692699 0.188495 0.275134 28 C 3 YY 0.674628 -0.275943 -0.557787 29 C 3 ZZ 0.018071 0.087448 0.282653 30 C 3 XY -0.475988 -0.172978 -0.635809 31 C 3 XZ 0.000000 0.000000 0.000000 32 C 3 YZ 0.000000 0.000000 0.000000 33 C 4 S -0.011832 -0.006344 -0.043120 34 C 4 S 0.270743 0.107791 0.155001 35 C 4 X 0.412154 -0.022417 0.046442 36 C 4 Y 0.188675 0.025090 0.125691 37 C 4 Z 0.000000 0.000000 0.000000 38 C 4 S 0.374349 -0.311661 0.688247 39 C 4 X 1.182241 -0.496676 -0.045828 40 C 4 Y -0.131294 -0.278016 0.524823 41 C 4 Z 0.000000 0.000000 0.000000 42 C 4 XX 0.257040 0.271281 0.885037 43 C 4 YY -0.117357 -0.204183 -0.644040 44 C 4 ZZ -0.139683 -0.067097 -0.240997 45 C 4 XY 0.744840 -0.148537 -0.000956 46 C 4 XZ 0.000000 0.000000 0.000000 47 C 4 YZ 0.000000 0.000000 0.000000 48 C 5 S -0.003142 0.057504 0.009820 49 C 5 S 0.200291 1.254161 -0.658071 50 C 5 X 0.128813 -0.210328 -0.038180 51 C 5 Y 0.062999 1.285140 -0.457729 52 C 5 Z 0.000000 0.000000 0.000000 53 C 5 S 0.952254 1.203142 -1.315477 54 C 5 X 0.391429 0.085369 0.014414 55 C 5 Y -0.225393 1.199132 -0.445060 56 C 5 Z 0.000000 0.000000 0.000000 57 C 5 XX 0.329885 -0.341399 0.163952 58 C 5 YY -0.248344 0.630874 -0.489265 59 C 5 ZZ -0.081541 -0.289475 0.325313 60 C 5 XY 0.037276 0.294151 0.837400 61 C 5 XZ 0.000000 0.000000 0.000000 62 C 5 YZ 0.000000 0.000000 0.000000 63 O 6 S -0.000682 0.056629 -0.035669 64 O 6 S 0.190628 0.707996 -0.130590 65 O 6 X -0.019180 -0.069490 0.004856 66 O 6 Y -0.155803 0.246386 -0.257003 67 O 6 Z 0.000000 0.000000 0.000000 68 O 6 S -0.269385 -3.095180 1.400112 69 O 6 X -0.021943 -0.292916 -0.185403 70 O 6 Y 0.331239 1.731003 -0.850394 71 O 6 Z 0.000000 0.000000 0.000000 72 O 6 XX 0.078787 0.600510 -0.408329 73 O 6 YY -0.169351 -1.256692 0.673719 74 O 6 ZZ 0.090564 0.656181 -0.265390 75 O 6 XY 0.118408 0.525671 0.290375 76 O 6 XZ 0.000000 0.000000 0.000000 77 O 6 YZ 0.000000 0.000000 0.000000 78 H 7 S 0.032353 -0.088116 -0.194009 79 H 7 S 0.041388 0.104556 0.134364 80 H 8 S -0.129326 -0.104326 -0.203758 81 H 8 S 0.091563 0.239523 0.192115 82 H 9 S 0.033827 0.070131 0.331634 83 H 9 S -0.065262 -0.080019 -0.044168 .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.09 , TOTAL = 48.4 SECONDS ( 0.8 MIN) WALL CLOCK TIME: STEP = 0.23 , TOTAL = 87.4 SECONDS ( 1.5 MIN) CPU UTILIZATION: STEP = 38.39%, TOTAL = 55.39% BEGINNING ONE ELECTRON GRADIENT... ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.09 , TOTAL = 48.5 SECONDS ( 0.8 MIN) WALL CLOCK TIME: STEP = 0.27 , TOTAL = 87.7 SECONDS ( 1.5 MIN) CPU UTILIZATION: STEP = 33.50%, TOTAL = 55.32% -------------------------------- properties for the MCSCF density -------------------------------- ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -687.5527052038 TWO ELECTRON ENERGY = 257.8341412698 NUCLEAR REPULSION ENERGY = 164.0800581495 ------------------ TOTAL ENERGY = -265.6385057845 ELECTRON-ELECTRON POTENTIAL ENERGY = 257.8341412698 NUCLEUS-ELECTRON POTENTIAL ENERGY = -953.1490547297 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 164.0800581495 ------------------ TOTAL POTENTIAL ENERGY = -531.2348553104 TOTAL KINETIC ENERGY = 265.5963495259 VIRIAL RATIO (V/T) = 2.0001587230 --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES --------------------------------------- MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL 1 2 3 4 5 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.000284 0.000021 0.000004 -0.000010 -0.000001 2 1.998381 -0.000002 -0.000001 -0.001034 -0.000006 3 0.001401 0.000031 0.000289 1.999573 0.001452 4 -0.000121 -0.000107 0.016134 0.000843 1.980838 5 0.000020 0.001887 1.984642 0.000117 0.017389 6 -0.000002 1.998098 -0.001089 -0.000001 0.000012 7 0.000038 0.000000 0.000002 0.000538 0.000011 8 0.000000 0.000073 0.000025 0.000001 0.000003 9 -0.000001 -0.000001 -0.000005 -0.000027 0.000302 6 7 8 9 10 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.048684 0.001964 0.016122 0.010469 0.148415 2 1.630099 0.051215 0.171192 0.492847 0.694424 3 0.230400 0.003650 0.772802 0.270955 0.506966 4 0.048938 0.039246 0.854876 0.642050 0.272582 5 0.003643 0.463958 0.048373 0.092324 0.095145 6 0.038958 1.436013 0.016791 0.108034 0.054405 7 -0.001868 0.000084 0.044668 0.052007 0.161237 8 -0.000245 0.002771 0.003726 0.030049 0.005344 9 0.001391 0.001099 0.071451 0.301265 0.061483 11 12 13 14 15 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.088255 0.003696 0.092015 0.000000 0.031213 2 0.554974 0.387250 0.274550 1.518031 0.620305 3 0.502524 0.165609 0.271720 0.335679 0.142658 4 0.353828 0.113910 0.204271 0.065694 0.388040 5 0.204700 0.527819 0.255968 0.037272 0.142003 6 0.098096 0.460917 0.633176 0.043325 0.372304 7 0.154918 0.078161 0.215468 0.000000 0.029427 8 0.016839 0.243251 0.030235 0.000000 0.040578 9 0.025866 0.019386 0.022596 0.000000 0.233472 16 17 18 19 20 2.000000 2.000000 1.177430 1.998098 0.588283 1 0.000000 0.015882 0.000000 0.001447 0.000000 2 0.114652 0.062721 0.100074 0.001391 0.035319 3 0.003324 0.038292 0.163833 -0.001118 0.258351 4 0.076756 0.254815 0.762391 0.179851 0.021012 5 0.605707 0.145995 0.013566 0.863951 0.189448 6 1.199561 1.226785 0.137567 0.681213 0.084153 7 0.000000 0.026795 0.000000 0.002472 0.000000 8 0.000000 0.214747 0.000000 0.264389 0.000000 9 0.000000 0.013968 0.000000 0.004503 0.000000 21 0.236188 1 0.000000 2 0.006303 3 0.063239 4 0.058251 5 0.085553 6 0.022843 7 0.000000 8 0.000000 9 0.000000 WARNING! MCSCF POPULATIONS SHOWN ABOVE ARE FOR THE NATURAL ORBITALS. IGNORE THE ABOVE DATA FOR MCSCF FUNCTIONS WHICH ARE NOT OF -FORS- TYPE. THE FOLLOWING POPULATIONS ARE CORRECT FOR ANY MCSCF WAVEFUNCTION. ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 H 1 S 0.40103 0.38008 2 H 1 S 0.05743 0.21008 3 O 2 S 1.99786 1.97797 4 O 2 S 0.89681 0.70809 5 O 2 X 0.99795 0.95486 6 O 2 Y 0.85433 0.79475 7 O 2 Z 1.03251 1.00215 8 O 2 S 0.99340 0.44356 9 O 2 X 0.66944 0.65730 10 O 2 Y 0.50179 0.53440 11 O 2 Z 0.73468 0.73609 12 O 2 XX 0.00802 0.18420 13 O 2 YY 0.00691 0.18724 14 O 2 ZZ 0.00337 0.15859 15 O 2 XY 0.00842 0.01701 16 O 2 XZ 0.00137 0.00130 17 O 2 YZ 0.00582 0.01137 18 C 3 S 1.99745 1.97862 19 C 3 S 0.69247 0.35911 20 C 3 X 0.79971 0.69862 21 C 3 Y 0.64285 0.57629 22 C 3 Z 0.47103 0.44132 23 C 3 S 0.42437 0.28743 24 C 3 X 0.21908 0.36740 25 C 3 Y 0.06910 0.26424 26 C 3 Z 0.33180 0.38118 27 C 3 XX 0.01248 0.18675 28 C 3 YY 0.01749 0.19642 29 C 3 ZZ 0.00445 0.09669 30 C 3 XY 0.02776 0.05594 31 C 3 XZ 0.00614 0.01216 32 C 3 YZ 0.01546 0.03182 33 C 4 S 1.99768 1.98039 34 C 4 S 0.68835 0.36531 35 C 4 X 0.76145 0.67620 36 C 4 Y 0.75000 0.66923 37 C 4 Z 0.48302 0.46649 38 C 4 S 0.56456 0.30808 39 C 4 X 0.15422 0.33073 40 C 4 Y 0.39924 0.41160 41 C 4 Z 0.49080 0.46476 42 C 4 XX 0.00829 0.17983 43 C 4 YY 0.00895 0.18428 44 C 4 ZZ 0.00333 0.10579 45 C 4 XY 0.01391 0.02341 46 C 4 XZ 0.00777 0.01676 47 C 4 YZ 0.00251 0.00471 48 C 5 S 1.99752 1.97506 49 C 5 S 0.67090 0.34860 50 C 5 X 0.69965 0.60924 51 C 5 Y 0.71335 0.63856 52 C 5 Z 0.51900 0.48149 53 C 5 S 0.41691 0.29706 54 C 5 X 0.18406 0.36693 55 C 5 Y 0.08572 0.28201 56 C 5 Z 0.38853 0.43194 57 C 5 XX 0.01046 0.16616 58 C 5 YY 0.01690 0.20941 59 C 5 ZZ 0.00450 0.09340 60 C 5 XY 0.04797 0.10371 61 C 5 XZ 0.00375 0.00794 62 C 5 YZ 0.02026 0.04145 63 O 6 S 1.99791 1.97811 64 O 6 S 0.89730 0.70493 65 O 6 X 1.10550 1.07071 66 O 6 Y 0.91236 0.85187 67 O 6 Z 0.83757 0.80312 68 O 6 S 0.98007 0.46707 69 O 6 X 0.74272 0.73436 70 O 6 Y 0.46942 0.54620 71 O 6 Z 0.63783 0.64557 72 O 6 XX 0.00246 0.17274 73 O 6 YY 0.00742 0.19430 74 O 6 ZZ 0.00181 0.16847 75 O 6 XY 0.00673 0.01499 76 O 6 XZ 0.00039 0.00046 77 O 6 YZ 0.01166 0.01982 78 H 7 S 0.53004 0.49181 79 H 7 S 0.23392 0.32514 80 H 8 S 0.53543 0.50072 81 H 8 S 0.31635 0.36786 82 H 9 S 0.52007 0.48170 83 H 9 S 0.23668 0.32656 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 5 1 0.2165522 2 0.2193110 8.3003743 3 -0.0202640 0.2787592 4.8300177 4 -0.0107351 -0.0289588 0.2986510 5.6277069 5 -0.0029055 -0.0008853 -0.0485857 0.3105219 4.6900670 6 0.0525357 -0.0223310 0.0099176 -0.0792855 0.4247213 7 0.0028103 -0.0352890 0.4078160 -0.0527770 0.0015004 8 0.0011056 -0.0002045 0.0046457 -0.1013879 0.4189497 9 0.0000500 0.0019098 -0.0293268 0.3703613 -0.0139058 6 7 8 9 6 8.2734896 7 -0.0000482 0.4401540 8 -0.0499059 -0.0000796 0.5770568 9 0.0020639 -0.0001285 0.0016055 0.4241177 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 HYDROGEN 0.458460 0.541540 0.590159 0.409841 2 OXYGEN 8.712686 -0.712686 8.368865 -0.368865 3 CARBON 5.731631 0.268369 5.933976 0.066024 4 CARBON 6.334097 -0.334097 6.187563 -0.187563 5 CARBON 5.779478 0.220522 6.052957 -0.052957 6 OXYGEN 8.611157 -0.611157 8.372697 -0.372697 7 HYDROGEN 0.763958 0.236042 0.816950 0.183050 8 HYDROGEN 0.851785 0.148215 0.868576 0.131424 9 HYDROGEN 0.756747 0.243253 0.808258 0.191742 ------------------------------- BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050 ------------------------------- BOND BOND BOND ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER 1 2 1.000 0.609 1 6 1.892 0.097 2 3 1.326 1.079 3 4 1.349 1.048 3 7 1.074 0.938 4 5 1.459 1.014 4 9 1.073 0.923 5 6 1.203 1.478 5 8 1.091 0.940 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 HYDROGEN 0.713 0.713 0.000 2 OXYGEN 1.830 1.686 0.143 3 CARBON 3.648 3.037 0.611 4 CARBON 3.686 2.926 0.760 5 CARBON 3.841 3.410 0.431 6 OXYGEN 1.863 1.589 0.274 7 HYDROGEN 0.912 0.912 0.000 8 HYDROGEN 0.931 0.930 0.001 9 HYDROGEN 0.916 0.916 0.000 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE -0.800320 -2.225643 0.000000 0.00 (A.U.) DX DY DZ /D/ (DEBYE) 2.151421 -3.156803 0.000000 3.820212 ...... END OF PROPERTY EVALUATION ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.05 , TOTAL = 48.6 SECONDS ( 0.8 MIN) WALL CLOCK TIME: STEP = 0.16 , TOTAL = 87.9 SECONDS ( 1.5 MIN) CPU UTILIZATION: STEP = 31.04%, TOTAL = 55.28% ......END OF NBO ANALYSIS...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.03 , TOTAL = 48.6 SECONDS ( 0.8 MIN) WALL CLOCK TIME: STEP = 0.08 , TOTAL = 87.9 SECONDS ( 1.5 MIN) CPU UTILIZATION: STEP = 39.43%, TOTAL = 55.26% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.10 , TOTAL = 48.7 SECONDS ( 0.8 MIN) WALL CLOCK TIME: STEP = 0.28 , TOTAL = 88.2 SECONDS ( 1.5 MIN) CPU UTILIZATION: STEP = 36.11%, TOTAL = 55.20% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.436639280 -265.436639280 0.000019 5.750E-09 1 0.0000 2 -265.436639285 -0.000000004 0.000009 1.285E-09 1 0.0000 3 -265.436639285 0.000000000 0.000002 9.164E-10 1 0.0000 4 -265.436639285 0.000000000 0.000001 3.232E-10 1 0.0000 5 -265.436639285 0.000000000 0.000000 1.116E-10 1 0.0000 6 -265.436639285 0.000000000 0.000000 1.183E-10 1 0.0000 7 -265.436639285 0.000000000 0.000000 2.612E-11 1 0.0000 8 -265.436639285 0.000000000 0.000000 1.374E-11 1 0.0000 9 -265.436639285 0.000000000 0.000000 7.699E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.4366392851 AFTER 9 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 9.31 , TOTAL = 58.0 SECONDS ( 1.0 MIN) WALL CLOCK TIME: STEP = 19.42 , TOTAL = 107.6 SECONDS ( 1.8 MIN) CPU UTILIZATION: STEP = 47.93%, TOTAL = 53.89% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.18 , TOTAL = 58.2 SECONDS ( 1.0 MIN) WALL CLOCK TIME: STEP = 0.35 , TOTAL = 108.0 SECONDS ( 1.8 MIN) CPU UTILIZATION: STEP = 52.15%, TOTAL = 53.89% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.18 , TOTAL = 58.4 SECONDS ( 1.0 MIN) WALL CLOCK TIME: STEP = 0.34 , TOTAL = 108.3 SECONDS ( 1.8 MIN) CPU UTILIZATION: STEP = 53.56%, TOTAL = 53.88% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.436790468 -265.436790468 0.000019 5.656E-09 1 0.0000 2 -265.436790472 -0.000000004 0.000009 1.250E-09 1 0.0000 3 -265.436790473 0.000000000 0.000002 8.793E-10 1 0.0000 4 -265.436790473 0.000000000 0.000001 3.053E-10 1 0.0000 5 -265.436790473 0.000000000 0.000000 1.037E-10 1 0.0000 6 -265.436790473 0.000000000 0.000000 1.113E-10 1 0.0000 7 -265.436790473 0.000000000 0.000000 2.480E-11 1 0.0000 8 -265.436790473 0.000000000 0.000000 1.320E-11 1 0.0000 9 -265.436790473 0.000000000 0.000000 7.593E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.4367904729 AFTER 9 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 8.53 , TOTAL = 66.9 SECONDS ( 1.1 MIN) WALL CLOCK TIME: STEP = 19.36 , TOTAL = 127.7 SECONDS ( 2.1 MIN) CPU UTILIZATION: STEP = 44.05%, TOTAL = 52.39% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.28 , TOTAL = 67.2 SECONDS ( 1.1 MIN) WALL CLOCK TIME: STEP = 0.28 , TOTAL = 128.0 SECONDS ( 2.1 MIN) CPU UTILIZATION: STEP = 101.77%, TOTAL = 52.50% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.35 , TOTAL = 67.5 SECONDS ( 1.1 MIN) WALL CLOCK TIME: STEP = 0.35 , TOTAL = 128.3 SECONDS ( 2.1 MIN) CPU UTILIZATION: STEP = 101.12%, TOTAL = 52.63% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.436515083 -265.436515083 0.000039 2.175E-08 1 0.0000 2 -265.436515100 -0.000000016 0.000016 4.815E-09 1 0.0000 3 -265.436515102 -0.000000002 0.000004 2.644E-09 1 0.0000 4 -265.436515102 0.000000000 0.000002 1.019E-09 1 0.0000 5 -265.436515102 0.000000000 0.000002 7.112E-10 1 0.0000 6 -265.436515102 0.000000000 0.000000 5.245E-10 1 0.0000 7 -265.436515102 0.000000000 0.000000 1.746E-10 1 0.0000 8 -265.436515102 0.000000000 0.000000 1.018E-10 1 0.0000 9 -265.436515102 0.000000000 0.000000 6.897E-12 1 0.0000 10 -265.436515102 0.000000000 0.000000 6.311E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.4365151021 AFTER 10 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 9.89 , TOTAL = 77.4 SECONDS ( 1.3 MIN) WALL CLOCK TIME: STEP = 20.62 , TOTAL = 148.9 SECONDS ( 2.5 MIN) CPU UTILIZATION: STEP = 47.95%, TOTAL = 51.98% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.14 , TOTAL = 77.6 SECONDS ( 1.3 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 149.2 SECONDS ( 2.5 MIN) CPU UTILIZATION: STEP = 48.62%, TOTAL = 51.98% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.15 , TOTAL = 77.7 SECONDS ( 1.3 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 149.5 SECONDS ( 2.5 MIN) CPU UTILIZATION: STEP = 52.06%, TOTAL = 51.98% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.436542371 -265.436542371 0.000022 8.533E-09 1 0.0000 2 -265.436542375 -0.000000005 0.000010 5.270E-09 1 0.0000 3 -265.436542376 -0.000000001 0.000006 7.832E-10 1 0.0000 4 -265.436542376 0.000000000 0.000002 2.622E-10 1 0.0000 5 -265.436542376 0.000000000 0.000001 1.488E-10 1 0.0000 6 -265.436542376 0.000000000 0.000000 1.566E-10 1 0.0000 7 -265.436542376 0.000000000 0.000000 5.997E-11 1 0.0000 8 -265.436542376 0.000000000 0.000000 2.681E-11 1 0.0000 9 -265.436542376 0.000000000 0.000000 4.479E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.4365423765 AFTER 9 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 10.78 , TOTAL = 88.5 SECONDS ( 1.5 MIN) WALL CLOCK TIME: STEP = 18.80 , TOTAL = 168.3 SECONDS ( 2.8 MIN) CPU UTILIZATION: STEP = 57.35%, TOTAL = 52.58% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.16 , TOTAL = 88.6 SECONDS ( 1.5 MIN) WALL CLOCK TIME: STEP = 0.31 , TOTAL = 168.6 SECONDS ( 2.8 MIN) CPU UTILIZATION: STEP = 51.45%, TOTAL = 52.57% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.16 , TOTAL = 88.8 SECONDS ( 1.5 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 168.9 SECONDS ( 2.8 MIN) CPU UTILIZATION: STEP = 55.54%, TOTAL = 52.58% Norm(a2) = 0.0586389433 Norm(b2) = 0.2066252892 Norm(a1) = 0.0000000000 Norm(b1) = 0.0000000000 Alpha(a2,b2) = 0.4330220409 Alpha(a1,b1) = 0.0000000000 Alpha(a1,a2) = 0.0000000000 Alpha(b1,b2) = 0.0000000000 Alpha(a1,b2) = 0.0000000000 Alpha(a2,b1) = 0.0000000000 Lambda 1 = 6.1323003831 Lambda 2 = 5.5051540322 Lambda sc = 0.0000000000 Lambda = 3.0000000000 DELTA ENERGY IS 0.238278609267 NSERCH= 0 ENERGY= -264.8045307 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 HYDROGEN 1.0 0.0399532 0.0044664 0.0000000 2 OXYGEN 8.0 0.0398448 0.1409002 0.0000000 3 CARBON 6.0 -0.3658982 -0.2515007 0.0000000 4 CARBON 6.0 0.2045345 0.1515581 0.0000000 5 CARBON 6.0 0.1656020 0.2353104 0.0000000 6 OXYGEN 8.0 -0.0539851 -0.2850677 0.0000000 7 HYDROGEN 1.0 -0.0007842 -0.0077838 0.0000000 8 HYDROGEN 1.0 -0.0186756 0.0135742 0.0000000 9 HYDROGEN 1.0 -0.0105915 -0.0014571 0.0000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 SYM.CRD. 1.7525386 -0.1959502 2 SYM.CRD. -0.2298331 0.0746483 3 SYM.CRD. 0.3953630 -0.0789456 4 SYM.CRD. 0.6253673 -0.0746879 5 SYM.CRD. -2.9572871 0.0812666 6 SYM.CRD. -1.3353734 0.2136558 7 SYM.CRD. 0.0000000 0.0000000 8 SYM.CRD. 0.0000000 0.0000000 9 SYM.CRD. -0.9073711 0.0115433 10 SYM.CRD. 0.1513327 0.0234150 11 SYM.CRD. 0.0000000 0.0000000 12 SYM.CRD. 0.0985572 -0.0332190 13 SYM.CRD. 0.1993036 -0.1225690 14 SYM.CRD. -0.5400854 -0.0699372 15 SYM.CRD. -0.2088057 -0.1792805 16 SYM.CRD. -0.3236743 -0.2295063 17 SYM.CRD. -0.0040382 0.1107071 18 SYM.CRD. 0.0000000 0.0000000 19 SYM.CRD. -0.0992445 0.0184684 20 SYM.CRD. 0.0000000 0.0000000 21 SYM.CRD. 0.0000000 0.0000000 MAXIMUM GRADIENT = 0.2295063 RMS GRADIENT = 0.1040018 FORCE CONSTANT MATRIX NOT UPDATED --- TAKING FIRST STEP RADIUS OF STEP TAKEN= 0.07130 CURRENT TRUST RADIUS= 0.42426 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00011880 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00002892 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00072141 TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.06 , TOTAL = 88.9 SECONDS ( 1.5 MIN) WALL CLOCK TIME: STEP = 0.12 , TOTAL = 169.0 SECONDS ( 2.8 MIN) CPU UTILIZATION: STEP = 49.75%, TOTAL = 52.58% NSERCH= 1 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 0.0014122630 0.1236878750 0.0000000000 OXYGEN 8.0 0.9142830645 -0.2891937796 0.0000000000 CARBON 6.0 0.8007251304 -1.5996151559 0.0000000000 CARBON 6.0 -0.3801108851 -2.2947031329 0.0000000000 CARBON 6.0 -1.6819060763 -1.6151435073 0.0000000000 OXYGEN 8.0 -1.8014095918 -0.4019293198 0.0000000000 HYDROGEN 1.0 1.7520397108 -2.0976781787 0.0000000000 HYDROGEN 1.0 -2.5652627807 -2.2547559228 0.0000000000 HYDROGEN 1.0 -0.3557998246 -3.3673983176 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 0.0014122630 0.1236878750 0.0000000000 OXYGEN 8.0 0.9142830645 -0.2891937796 0.0000000000 CARBON 6.0 0.8007251304 -1.5996151559 0.0000000000 CARBON 6.0 -0.3801108851 -2.2947031329 0.0000000000 CARBON 6.0 -1.6819060763 -1.6151435073 0.0000000000 OXYGEN 8.0 -1.8014095918 -0.4019293198 0.0000000000 HYDROGEN 1.0 1.7520397108 -2.0976781787 0.0000000000 HYDROGEN 1.0 -2.5652627807 -2.2547559228 0.0000000000 HYDROGEN 1.0 -0.3557998246 -3.3673983176 0.0000000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 1 2 1.8933172 1.0019004 2 STRETCH 1 6 3.5486820 1.8778818 3 STRETCH 2 3 2.4856180 1.3153325 4 STRETCH 3 4 2.5893529 1.3702266 5 STRETCH 3 7 2.0292052 1.0738092 6 STRETCH 4 5 2.7750496 1.4684931 7 STRETCH 4 9 2.0276205 1.0729706 8 STRETCH 5 6 2.3037378 1.2190856 9 STRETCH 5 8 2.0609479 1.0906068 10 BEND 1 2 3 1.9091107 109.3839882 11 BEND 1 6 5 1.7563004 100.6285979 12 BEND 2 1 6 2.4331477 139.4090962 13 BEND 2 3 4 2.1892631 125.4355331 14 BEND 2 3 7 1.9666662 112.6816732 15 BEND 3 4 5 2.1284616 121.9518687 16 BEND 3 4 9 2.0801618 119.1844904 17 BEND 4 3 7 2.1272561 121.8827937 18 BEND 4 5 6 2.1500871 123.1909159 19 BEND 4 5 8 2.0337882 116.5274780 20 BEND 5 4 9 2.0745619 118.8636408 21 BEND 6 5 8 2.0993101 120.2816061 22 TORSION 1 2 3 4 0.0000000 0.0000000 23 TORSION 1 6 5 4 0.0000000 0.0000000 24 TORSION 2 1 6 5 0.0000000 0.0000015 25 TORSION 2 3 4 5 0.0000000 0.0000000 26 TORSION 3 2 1 6 0.0000000 0.0000015 27 TORSION 3 4 5 6 0.0000000 0.0000000 28 TORSION 7 3 4 9 0.0000000 0.0000009 29 TORSION 8 5 4 9 0.0000000 0.0000000 30 PLA.BEND 1 2 3 7 0.0000000 0.0000000 31 PLA.BEND 1 6 5 8 0.0000000 0.0000000 32 PLA.BEND 2 3 4 9 0.0000000 0.0000000 33 PLA.BEND 3 4 5 8 0.0000000 0.0000000 34 PLA.BEND 5 4 3 7 0.0000000 0.0000000 35 PLA.BEND 6 5 4 9 0.0000000 0.0000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ HYDROGEN OXYGEN CARBON CARBON 1 HYDROGEN 0.0000000 1.0019004 * 1.8996511 * 2.4483004 * 2 OXYGEN 1.0019004 * 0.0000000 1.3153325 * 2.3869486 * 3 CARBON 1.8996511 * 1.3153325 * 0.0000000 1.3702266 * 4 CARBON 2.4483004 * 2.3869486 * 1.3702266 * 0.0000000 5 CARBON 2.4201436 * 2.9151914 * 2.4826798 * 1.4684931 * 6 OXYGEN 1.8778818 * 2.7180316 * 2.8645343 * 2.3669987 * 7 HYDROGEN 2.8282793 * 1.9931011 * 1.0738092 * 2.1412345 * 8 HYDROGEN 3.4992593 3.9963325 3.4291521 2.1855170 * 9 HYDROGEN 3.5093138 3.3299330 2.1124884 * 1.0729706 * CARBON OXYGEN HYDROGEN HYDROGEN 1 HYDROGEN 2.4201436 * 1.8778818 * 2.8282793 * 3.4992593 2 OXYGEN 2.9151914 * 2.7180316 * 1.9931011 * 3.9963325 3 CARBON 2.4826798 * 2.8645343 * 1.0738092 * 3.4291521 4 CARBON 1.4684931 * 2.3669987 * 2.1412345 * 2.1855170 * 5 CARBON 0.0000000 1.2190856 * 3.4676827 1.0906068 * 6 OXYGEN 1.2190856 * 0.0000000 3.9373298 2.0041053 * 7 HYDROGEN 3.4676827 3.9373298 0.0000000 4.3201591 8 HYDROGEN 1.0906068 * 2.0041053 * 4.3201591 0.0000000 9 HYDROGEN 2.1974883 * 3.2990596 2.4607269 * 2.4738027 * HYDROGEN 1 HYDROGEN 3.5093138 2 OXYGEN 3.3299330 3 CARBON 2.1124884 * 4 CARBON 1.0729706 * 5 CARBON 2.1974883 * 6 OXYGEN 3.2990596 7 HYDROGEN 2.4607269 * 8 HYDROGEN 2.4738027 * 9 HYDROGEN 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.10 , TOTAL = 89.0 SECONDS ( 1.5 MIN) WALL CLOCK TIME: STEP = 0.21 , TOTAL = 169.2 SECONDS ( 2.8 MIN) CPU UTILIZATION: STEP = 47.97%, TOTAL = 52.57% CONDITION NUMBER OF OVERLAP MATRIX IS: 3.22577590E+00 ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.25 , TOTAL = 89.2 SECONDS ( 1.5 MIN) WALL CLOCK TIME: STEP = 0.49 , TOTAL = 169.7 SECONDS ( 2.8 MIN) CPU UTILIZATION: STEP = 50.51%, TOTAL = 52.57% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.441838858 -265.441838858 0.007183 2.026E-04 1 0.0000 2 -265.442386003 -0.000547145 0.001675 6.076E-05 1 0.0000 3 -265.442430868 -0.000044865 0.001026 9.020E-06 1 0.0000 4 -265.442434961 -0.000004093 0.000409 4.686E-06 1 0.0000 5 -265.442435533 -0.000000572 0.000082 4.843E-06 1 0.0000 6 -265.442435642 -0.000000110 0.000033 5.927E-06 1 0.0000 7 -265.442435680 -0.000000038 0.000031 1.257E-06 1 0.0000 8 -265.442435687 -0.000000007 0.000014 4.090E-07 1 0.0000 9 -265.442435690 -0.000000003 0.000005 7.665E-08 1 0.0000 10 -265.442435691 -0.000000001 0.000002 2.509E-08 1 0.0000 11 -265.442435691 0.000000000 0.000001 3.359E-09 1 0.0000 12 -265.442435691 0.000000000 0.000000 4.007E-10 1 0.0000 13 -265.442435691 0.000000000 0.000000 1.668E-10 1 0.0000 14 -265.442435691 0.000000000 0.000000 8.085E-11 1 0.0000 15 -265.442435691 0.000000000 0.000000 1.497E-11 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.4424356908 AFTER 15 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 17.21 , TOTAL = 106.4 SECONDS ( 1.8 MIN) WALL CLOCK TIME: STEP = 29.08 , TOTAL = 198.8 SECONDS ( 3.3 MIN) CPU UTILIZATION: STEP = 59.19%, TOTAL = 53.53% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.14 , TOTAL = 106.6 SECONDS ( 1.8 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 199.1 SECONDS ( 3.3 MIN) CPU UTILIZATION: STEP = 48.83%, TOTAL = 53.53% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.16 , TOTAL = 106.7 SECONDS ( 1.8 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 199.4 SECONDS ( 3.3 MIN) CPU UTILIZATION: STEP = 55.54%, TOTAL = 53.53% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.442581964 -265.442581964 0.000019 5.645E-09 1 0.0000 2 -265.442581968 -0.000000004 0.000008 1.233E-09 1 0.0000 3 -265.442581968 0.000000000 0.000002 8.535E-10 1 0.0000 4 -265.442581968 0.000000000 0.000001 2.709E-10 1 0.0000 5 -265.442581968 0.000000000 0.000000 1.031E-10 1 0.0000 6 -265.442581968 0.000000000 0.000000 1.258E-10 1 0.0000 7 -265.442581968 0.000000000 0.000000 2.626E-11 1 0.0000 8 -265.442581968 0.000000000 0.000000 1.037E-11 1 0.0000 9 -265.442581968 0.000000000 0.000000 6.992E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.4425819683 AFTER 9 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 8.36 , TOTAL = 115.1 SECONDS ( 1.9 MIN) WALL CLOCK TIME: STEP = 17.44 , TOTAL = 216.8 SECONDS ( 3.6 MIN) CPU UTILIZATION: STEP = 47.95%, TOTAL = 53.08% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.15 , TOTAL = 115.2 SECONDS ( 1.9 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 217.1 SECONDS ( 3.6 MIN) CPU UTILIZATION: STEP = 51.20%, TOTAL = 53.08% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.15 , TOTAL = 115.4 SECONDS ( 1.9 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 217.4 SECONDS ( 3.6 MIN) CPU UTILIZATION: STEP = 52.45%, TOTAL = 53.08% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.442728032 -265.442728032 0.000019 5.602E-09 1 0.0000 2 -265.442728036 -0.000000004 0.000008 1.218E-09 1 0.0000 3 -265.442728036 0.000000000 0.000002 8.401E-10 1 0.0000 4 -265.442728036 0.000000000 0.000001 2.638E-10 1 0.0000 5 -265.442728036 0.000000000 0.000000 9.940E-11 1 0.0000 6 -265.442728036 0.000000000 0.000000 1.215E-10 1 0.0000 7 -265.442728036 0.000000000 0.000000 2.519E-11 1 0.0000 8 -265.442728036 0.000000000 0.000000 9.802E-12 1 0.0000 9 -265.442728036 0.000000000 0.000000 6.982E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.4427280363 AFTER 9 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 10.43 , TOTAL = 125.8 SECONDS ( 2.1 MIN) WALL CLOCK TIME: STEP = 18.08 , TOTAL = 235.5 SECONDS ( 3.9 MIN) CPU UTILIZATION: STEP = 57.68%, TOTAL = 53.43% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.10 , TOTAL = 125.9 SECONDS ( 2.1 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 235.8 SECONDS ( 3.9 MIN) CPU UTILIZATION: STEP = 34.65%, TOTAL = 53.41% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.10 , TOTAL = 126.0 SECONDS ( 2.1 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 236.1 SECONDS ( 3.9 MIN) CPU UTILIZATION: STEP = 34.71%, TOTAL = 53.39% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.442461495 -265.442461495 0.000039 2.242E-08 1 0.0000 2 -265.442461511 -0.000000017 0.000016 5.088E-09 1 0.0000 3 -265.442461513 -0.000000002 0.000004 2.635E-09 1 0.0000 4 -265.442461514 0.000000000 0.000002 9.596E-10 1 0.0000 5 -265.442461514 0.000000000 0.000002 7.152E-10 1 0.0000 6 -265.442461514 0.000000000 0.000000 4.733E-10 1 0.0000 7 -265.442461514 0.000000000 0.000000 1.710E-10 1 0.0000 8 -265.442461514 0.000000000 0.000000 9.647E-11 1 0.0000 9 -265.442461514 0.000000000 0.000000 8.727E-12 1 0.0000 10 -265.442461514 0.000000000 0.000000 6.389E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.4424615137 AFTER 10 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 10.18 , TOTAL = 136.2 SECONDS ( 2.3 MIN) WALL CLOCK TIME: STEP = 18.90 , TOTAL = 255.0 SECONDS ( 4.2 MIN) CPU UTILIZATION: STEP = 53.88%, TOTAL = 53.42% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.11 , TOTAL = 136.3 SECONDS ( 2.3 MIN) WALL CLOCK TIME: STEP = 0.31 , TOTAL = 255.3 SECONDS ( 4.3 MIN) CPU UTILIZATION: STEP = 35.09%, TOTAL = 53.40% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.12 , TOTAL = 136.4 SECONDS ( 2.3 MIN) WALL CLOCK TIME: STEP = 0.32 , TOTAL = 255.6 SECONDS ( 4.3 MIN) CPU UTILIZATION: STEP = 37.48%, TOTAL = 53.38% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.442487381 -265.442487381 0.000022 8.465E-09 1 0.0000 2 -265.442487386 -0.000000005 0.000011 5.419E-09 1 0.0000 3 -265.442487387 -0.000000001 0.000006 7.777E-10 1 0.0000 4 -265.442487387 0.000000000 0.000002 2.603E-10 1 0.0000 5 -265.442487387 0.000000000 0.000001 1.593E-10 1 0.0000 6 -265.442487387 0.000000000 0.000000 1.576E-10 1 0.0000 7 -265.442487387 0.000000000 0.000000 5.835E-11 1 0.0000 8 -265.442487387 0.000000000 0.000000 2.468E-11 1 0.0000 9 -265.442487387 0.000000000 0.000000 6.849E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.4424873874 AFTER 9 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 7.97 , TOTAL = 144.4 SECONDS ( 2.4 MIN) WALL CLOCK TIME: STEP = 17.43 , TOTAL = 273.0 SECONDS ( 4.6 MIN) CPU UTILIZATION: STEP = 45.73%, TOTAL = 52.89% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.28 , TOTAL = 144.7 SECONDS ( 2.4 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 273.3 SECONDS ( 4.6 MIN) CPU UTILIZATION: STEP = 97.05%, TOTAL = 52.94% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.33 , TOTAL = 145.0 SECONDS ( 2.4 MIN) WALL CLOCK TIME: STEP = 0.32 , TOTAL = 273.6 SECONDS ( 4.6 MIN) CPU UTILIZATION: STEP = 103.09%, TOTAL = 53.00% Norm(a2) = 0.0662451836 Norm(b2) = 0.1557385560 Norm(a1) = 0.0586389433 Norm(b1) = 0.2066252892 Alpha(a2,b2) = -0.2701933510 Alpha(a1,b1) = 0.4330220409 Alpha(a1,a2) = 0.6894250666 Alpha(b1,b2) = 0.9932951672 Alpha(a1,b2) = 0.4712065287 Alpha(a2,b1) = -0.3333066747 Lambda 1 = 6.4159231993 Lambda 2 = 5.8754249706 Lambda sc = 5.6096518733 Lambda = 3.0000000000 DELTA ENERGY IS 0.229573440250 NSERCH= 1 ENERGY= -264.8341052 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 HYDROGEN 1.0 0.0414556 0.0052527 0.0000000 2 OXYGEN 8.0 0.0345144 0.1331288 0.0000000 3 CARBON 6.0 -0.3358110 -0.2378886 0.0000000 4 CARBON 6.0 0.1843443 0.1448542 0.0000000 5 CARBON 6.0 0.1623434 0.1954780 0.0000000 6 OXYGEN 8.0 -0.0572139 -0.2446859 0.0000000 7 HYDROGEN 1.0 -0.0001017 -0.0061525 0.0000000 8 HYDROGEN 1.0 -0.0185660 0.0112048 0.0000000 9 HYDROGEN 1.0 -0.0109650 -0.0011915 0.0000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 SYM.CRD. 1.7672996 -0.1836596 2 SYM.CRD. -0.2338951 0.0656639 3 SYM.CRD. 0.4040799 -0.0748940 4 SYM.CRD. 0.6277279 -0.0660032 5 SYM.CRD. -2.9594744 0.0695597 6 SYM.CRD. -1.3489364 0.1871109 7 SYM.CRD. 0.0000000 0.0000000 8 SYM.CRD. 0.0000000 0.0000000 9 SYM.CRD. -0.9027747 0.0148386 10 SYM.CRD. 0.1431042 0.0221314 11 SYM.CRD. 0.0000000 0.0000000 12 SYM.CRD. 0.1025873 -0.0322910 13 SYM.CRD. 0.2065601 -0.1057434 14 SYM.CRD. -0.5263311 -0.0676869 15 SYM.CRD. -0.1979630 -0.1566190 16 SYM.CRD. -0.3025824 -0.2128526 17 SYM.CRD. -0.0071308 0.1045105 18 SYM.CRD. 0.0000000 0.0000000 19 SYM.CRD. -0.0996105 0.0080268 20 SYM.CRD. 0.0000000 0.0000000 21 SYM.CRD. 0.0000000 0.0000000 MAXIMUM GRADIENT = 0.2128526 RMS GRADIENT = 0.0941619 HESSIAN UPDATED USING THE BFGS FORMULA RADIUS OF STEP TAKEN= 0.08844 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00015266 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 5 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 6 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00016879 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00279694 TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.19 , TOTAL = 145.2 SECONDS ( 2.4 MIN) WALL CLOCK TIME: STEP = 0.19 , TOTAL = 273.8 SECONDS ( 4.6 MIN) CPU UTILIZATION: STEP = 98.37%, TOTAL = 53.03% NSERCH= 2 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -0.0173931616 0.1097844447 0.0000000000 OXYGEN 8.0 0.9034612452 -0.2934788232 0.0000000000 CARBON 6.0 0.8154644706 -1.5931729049 0.0000000000 CARBON 6.0 -0.3804313630 -2.3023640682 0.0000000000 CARBON 6.0 -1.6934037248 -1.6152333830 0.0000000000 OXYGEN 8.0 -1.7925436935 -0.3965887696 0.0000000000 HYDROGEN 1.0 1.7711037657 -2.0822617147 0.0000000000 HYDROGEN 1.0 -2.5771150580 -2.2498747228 0.0000000000 HYDROGEN 1.0 -0.3479466952 -3.3749634016 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -0.0173931616 0.1097844447 0.0000000000 OXYGEN 8.0 0.9034612452 -0.2934788232 0.0000000000 CARBON 6.0 0.8154644706 -1.5931729049 0.0000000000 CARBON 6.0 -0.3804313630 -2.3023640682 0.0000000000 CARBON 6.0 -1.6934037248 -1.6152333830 0.0000000000 OXYGEN 8.0 -1.7925436935 -0.3965887696 0.0000000000 HYDROGEN 1.0 1.7711037657 -2.0822617147 0.0000000000 HYDROGEN 1.0 -2.5771150580 -2.2498747228 0.0000000000 HYDROGEN 1.0 -0.3479466952 -3.3749634016 0.0000000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 1 2 1.8997096 1.0052831 2 STRETCH 1 6 3.4883611 1.8459613 3 STRETCH 2 3 2.4616886 1.3026696 4 STRETCH 3 4 2.6274117 1.3903665 5 STRETCH 3 7 2.0286667 1.0735243 6 STRETCH 4 5 2.8003960 1.4819059 7 STRETCH 4 9 2.0278482 1.0730911 8 STRETCH 5 6 2.3105124 1.2226706 9 STRETCH 5 8 2.0559970 1.0879868 10 BEND 1 2 3 1.9159591 109.7763712 11 BEND 1 6 5 1.7674988 101.2702217 12 BEND 2 1 6 2.4509509 140.4291430 13 BEND 2 3 4 2.1736709 124.5421676 14 BEND 2 3 7 1.9762306 113.2296730 15 BEND 3 4 5 2.1241761 121.7063231 16 BEND 3 4 9 2.0757916 118.9340990 17 BEND 4 3 7 2.1332838 122.2281595 18 BEND 4 5 6 2.1341148 122.2757735 19 BEND 4 5 8 2.0366414 116.6909571 20 BEND 5 4 9 2.0832176 119.3595780 21 BEND 6 5 8 2.1124291 121.0332694 22 TORSION 1 2 3 4 0.0000000 0.0000000 23 TORSION 1 6 5 4 0.0000000 0.0000000 24 TORSION 2 1 6 5 0.0000000 0.0000000 25 TORSION 2 3 4 5 0.0000000 0.0000000 26 TORSION 3 2 1 6 0.0000000 0.0000000 27 TORSION 3 4 5 6 0.0000000 0.0000000 28 TORSION 7 3 4 9 0.0000000 0.0000000 29 TORSION 8 5 4 9 0.0000000 0.0000000 30 PLA.BEND 1 2 3 7 0.0000000 0.0000000 31 PLA.BEND 1 6 5 8 0.0000000 0.0000000 32 PLA.BEND 2 3 4 9 0.0000000 0.0000000 33 PLA.BEND 3 4 5 8 0.0000000 0.0000000 34 PLA.BEND 5 4 3 7 0.0000000 0.0000000 35 PLA.BEND 6 5 4 9 0.0000000 0.0000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ HYDROGEN OXYGEN CARBON CARBON 1 HYDROGEN 0.0000000 1.0052831 * 1.8957098 * 2.4393149 * 2 OXYGEN 1.0052831 * 0.0000000 1.3026696 * 2.3841141 * 3 CARBON 1.8957098 * 1.3026696 * 0.0000000 1.3903665 * 4 CARBON 2.4393149 * 2.3841141 * 1.3903665 * 0.0000000 5 CARBON 2.4051399 * 2.9138879 * 2.5089652 * 1.4819059 * 6 OXYGEN 1.8459613 * 2.6979760 * 2.8694111 * 2.3719276 * 7 HYDROGEN 2.8290966 * 1.9881016 * 1.0735243 * 2.1627641 * 8 HYDROGEN 3.4814031 3.9927304 3.4555540 2.1973107 * 9 HYDROGEN 3.5003904 3.3258937 2.1279809 * 1.0730911 * CARBON OXYGEN HYDROGEN HYDROGEN 1 HYDROGEN 2.4051399 * 1.8459613 * 2.8290966 * 3.4814031 2 OXYGEN 2.9138879 * 2.6979760 * 1.9881016 * 3.9927304 3 CARBON 2.5089652 * 2.8694111 * 1.0735243 * 3.4555540 4 CARBON 1.4819059 * 2.3719276 * 2.1627641 * 2.1973107 * 5 CARBON 0.0000000 1.2226706 * 3.4958443 1.0879868 * 6 OXYGEN 1.2226706 * 0.0000000 3.9422172 2.0125161 * 7 HYDROGEN 3.4958443 3.9422172 0.0000000 4.3514482 8 HYDROGEN 1.0879868 * 2.0125161 * 4.3514482 0.0000000 9 HYDROGEN 2.2151533 * 3.3102229 2.4822273 * 2.4970014 * HYDROGEN 1 HYDROGEN 3.5003904 2 OXYGEN 3.3258937 3 CARBON 2.1279809 * 4 CARBON 1.0730911 * 5 CARBON 2.2151533 * 6 OXYGEN 3.3102229 7 HYDROGEN 2.4822273 * 8 HYDROGEN 2.4970014 * 9 HYDROGEN 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.20 , TOTAL = 145.4 SECONDS ( 2.4 MIN) WALL CLOCK TIME: STEP = 0.20 , TOTAL = 274.0 SECONDS ( 4.6 MIN) CPU UTILIZATION: STEP = 99.98%, TOTAL = 53.06% CONDITION NUMBER OF OVERLAP MATRIX IS: 3.20535857E+00 ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.46 , TOTAL = 145.9 SECONDS ( 2.4 MIN) WALL CLOCK TIME: STEP = 0.46 , TOTAL = 274.5 SECONDS ( 4.6 MIN) CPU UTILIZATION: STEP = 99.82%, TOTAL = 53.14% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.444860316 -265.444860316 0.007789 2.129E-04 1 0.0000 2 -265.445437529 -0.000577213 0.002176 6.056E-05 1 0.0000 3 -265.445486468 -0.000048939 0.000886 1.412E-05 1 0.0000 4 -265.445490933 -0.000004465 0.000410 9.417E-06 1 0.0000 5 -265.445492034 -0.000001101 0.000144 1.742E-05 1 0.0000 6 -265.445492388 -0.000000354 0.000041 5.076E-06 1 0.0000 7 -265.445492436 -0.000000048 0.000032 2.760E-06 1 0.0000 8 -265.445492450 -0.000000014 0.000017 6.100E-07 1 0.0000 9 -265.445492454 -0.000000004 0.000006 2.096E-07 1 0.0000 10 -265.445492455 -0.000000001 0.000003 2.377E-08 1 0.0000 11 -265.445492455 0.000000000 0.000001 2.237E-09 1 0.0000 12 -265.445492455 0.000000000 0.000000 5.991E-10 1 0.0000 13 -265.445492456 0.000000000 0.000000 2.551E-10 1 0.0000 14 -265.445492456 0.000000000 0.000000 9.999E-11 1 0.0000 15 -265.445492456 0.000000000 0.000000 2.154E-11 1 0.0000 16 -265.445492456 0.000000000 0.000000 3.538E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.4454924555 AFTER 16 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 15.54 , TOTAL = 161.4 SECONDS ( 2.7 MIN) WALL CLOCK TIME: STEP = 30.37 , TOTAL = 304.9 SECONDS ( 5.1 MIN) CPU UTILIZATION: STEP = 51.16%, TOTAL = 52.94% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.34 , TOTAL = 161.7 SECONDS ( 2.7 MIN) WALL CLOCK TIME: STEP = 0.35 , TOTAL = 305.2 SECONDS ( 5.1 MIN) CPU UTILIZATION: STEP = 96.73%, TOTAL = 52.99% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.34 , TOTAL = 162.1 SECONDS ( 2.7 MIN) WALL CLOCK TIME: STEP = 0.33 , TOTAL = 305.5 SECONDS ( 5.1 MIN) CPU UTILIZATION: STEP = 104.27%, TOTAL = 53.05% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.445634654 -265.445634654 0.000019 5.482E-09 1 0.0000 2 -265.445634658 -0.000000004 0.000008 1.123E-09 1 0.0000 3 -265.445634659 0.000000000 0.000002 7.122E-10 1 0.0000 4 -265.445634659 0.000000000 0.000001 1.927E-10 1 0.0000 5 -265.445634659 0.000000000 0.000000 7.004E-11 1 0.0000 6 -265.445634659 0.000000000 0.000000 8.994E-11 1 0.0000 7 -265.445634659 0.000000000 0.000000 1.924E-11 1 0.0000 8 -265.445634659 0.000000000 0.000000 6.293E-12 1 0.0000 9 -265.445634659 0.000000000 0.000000 7.633E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.4456346587 AFTER 9 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 10.27 , TOTAL = 172.3 SECONDS ( 2.9 MIN) WALL CLOCK TIME: STEP = 18.84 , TOTAL = 324.4 SECONDS ( 5.4 MIN) CPU UTILIZATION: STEP = 54.50%, TOTAL = 53.13% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.29 , TOTAL = 172.6 SECONDS ( 2.9 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 324.7 SECONDS ( 5.4 MIN) CPU UTILIZATION: STEP = 100.16%, TOTAL = 53.18% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.34 , TOTAL = 173.0 SECONDS ( 2.9 MIN) WALL CLOCK TIME: STEP = 0.33 , TOTAL = 325.0 SECONDS ( 5.4 MIN) CPU UTILIZATION: STEP = 103.00%, TOTAL = 53.23% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.445776654 -265.445776654 0.000019 5.448E-09 1 0.0000 2 -265.445776658 -0.000000004 0.000008 1.113E-09 1 0.0000 3 -265.445776658 0.000000000 0.000002 7.053E-10 1 0.0000 4 -265.445776658 0.000000000 0.000001 1.911E-10 1 0.0000 5 -265.445776658 0.000000000 0.000000 6.960E-11 1 0.0000 6 -265.445776658 0.000000000 0.000000 9.014E-11 1 0.0000 7 -265.445776658 0.000000000 0.000000 1.915E-11 1 0.0000 8 -265.445776658 0.000000000 0.000000 6.172E-12 1 0.0000 9 -265.445776658 0.000000000 0.000000 7.348E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.4457766585 AFTER 9 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 9.16 , TOTAL = 182.1 SECONDS ( 3.0 MIN) WALL CLOCK TIME: STEP = 18.81 , TOTAL = 343.8 SECONDS ( 5.7 MIN) CPU UTILIZATION: STEP = 48.70%, TOTAL = 52.98% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.11 , TOTAL = 182.3 SECONDS ( 3.0 MIN) WALL CLOCK TIME: STEP = 0.32 , TOTAL = 344.1 SECONDS ( 5.7 MIN) CPU UTILIZATION: STEP = 34.76%, TOTAL = 52.96% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.10 , TOTAL = 182.3 SECONDS ( 3.0 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 344.4 SECONDS ( 5.7 MIN) CPU UTILIZATION: STEP = 34.71%, TOTAL = 52.95% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.445516697 -265.445516697 0.000039 2.238E-08 1 0.0000 2 -265.445516713 -0.000000017 0.000017 5.059E-09 1 0.0000 3 -265.445516715 -0.000000002 0.000004 2.110E-09 1 0.0000 4 -265.445516716 0.000000000 0.000002 6.472E-10 1 0.0000 5 -265.445516716 0.000000000 0.000001 4.743E-10 1 0.0000 6 -265.445516716 0.000000000 0.000000 3.424E-10 1 0.0000 7 -265.445516716 0.000000000 0.000000 1.105E-10 1 0.0000 8 -265.445516716 0.000000000 0.000000 6.530E-11 1 0.0000 9 -265.445516716 0.000000000 0.000000 7.770E-12 1 0.0000 10 -265.445516716 0.000000000 0.000000 5.179E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.4455167157 AFTER 10 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 9.96 , TOTAL = 192.3 SECONDS ( 3.2 MIN) WALL CLOCK TIME: STEP = 19.54 , TOTAL = 363.9 SECONDS ( 6.1 MIN) CPU UTILIZATION: STEP = 50.96%, TOTAL = 52.84% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.17 , TOTAL = 192.5 SECONDS ( 3.2 MIN) WALL CLOCK TIME: STEP = 0.31 , TOTAL = 364.3 SECONDS ( 6.1 MIN) CPU UTILIZATION: STEP = 55.29%, TOTAL = 52.84% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.17 , TOTAL = 192.6 SECONDS ( 3.2 MIN) WALL CLOCK TIME: STEP = 0.32 , TOTAL = 364.6 SECONDS ( 6.1 MIN) CPU UTILIZATION: STEP = 53.11%, TOTAL = 52.84% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.445541018 -265.445541018 0.000022 7.697E-09 1 0.0000 2 -265.445541023 -0.000000004 0.000010 4.679E-09 1 0.0000 3 -265.445541024 -0.000000001 0.000006 6.728E-10 1 0.0000 4 -265.445541024 0.000000000 0.000002 2.032E-10 1 0.0000 5 -265.445541024 0.000000000 0.000001 1.189E-10 1 0.0000 6 -265.445541024 0.000000000 0.000000 1.166E-10 1 0.0000 7 -265.445541024 0.000000000 0.000000 3.783E-11 1 0.0000 8 -265.445541024 0.000000000 0.000000 1.676E-11 1 0.0000 9 -265.445541024 0.000000000 0.000000 6.579E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.4455410239 AFTER 9 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 9.30 , TOTAL = 201.9 SECONDS ( 3.4 MIN) WALL CLOCK TIME: STEP = 17.85 , TOTAL = 382.4 SECONDS ( 6.4 MIN) CPU UTILIZATION: STEP = 52.09%, TOTAL = 52.81% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.11 , TOTAL = 202.1 SECONDS ( 3.4 MIN) WALL CLOCK TIME: STEP = 0.31 , TOTAL = 382.7 SECONDS ( 6.4 MIN) CPU UTILIZATION: STEP = 35.99%, TOTAL = 52.79% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.12 , TOTAL = 202.2 SECONDS ( 3.4 MIN) WALL CLOCK TIME: STEP = 0.32 , TOTAL = 383.1 SECONDS ( 6.4 MIN) CPU UTILIZATION: STEP = 37.61%, TOTAL = 52.78% Norm(a2) = 0.0884063394 Norm(b2) = 0.1243578850 Norm(a1) = 0.0662451836 Norm(b1) = 0.1557385560 Alpha(a2,b2) = -0.4865269078 Alpha(a1,b1) = -0.2701933510 Alpha(a1,a2) = 0.9332503271 Alpha(b1,b2) = 0.9924645474 Alpha(a1,b2) = -0.2133117208 Alpha(a2,b1) = -0.5555215807 Lambda 1 = 6.4196942028 Lambda 2 = 4.8852108130 Lambda sc = 4.7506101351 Lambda = 3.0000000000 DELTA ENERGY IS 0.222055171385 NSERCH= 2 ENERGY= -264.8580394 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 HYDROGEN 1.0 0.0433891 0.0058968 0.0000000 2 OXYGEN 8.0 0.0286893 0.1233635 0.0000000 3 CARBON 6.0 -0.3107224 -0.2230667 0.0000000 4 CARBON 6.0 0.1740128 0.1374700 0.0000000 5 CARBON 6.0 0.1514175 0.1886855 0.0000000 6 OXYGEN 8.0 -0.0585026 -0.2365026 0.0000000 7 HYDROGEN 1.0 0.0000312 -0.0052587 0.0000000 8 HYDROGEN 1.0 -0.0175682 0.0107158 0.0000000 9 HYDROGEN 1.0 -0.0107467 -0.0013037 0.0000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 SYM.CRD. 1.7859050 -0.1700000 2 SYM.CRD. -0.2338894 0.0612788 3 SYM.CRD. 0.4116189 -0.0676881 4 SYM.CRD. 0.6224392 -0.0595238 5 SYM.CRD. -2.9551974 0.0675389 6 SYM.CRD. -1.3531002 0.1780603 7 SYM.CRD. 0.0000000 0.0000000 8 SYM.CRD. 0.0000000 0.0000000 9 SYM.CRD. -0.8963806 0.0118760 10 SYM.CRD. 0.1274660 0.0215121 11 SYM.CRD. 0.0000000 0.0000000 12 SYM.CRD. 0.1086766 -0.0295532 13 SYM.CRD. 0.2100116 -0.1024780 14 SYM.CRD. -0.4998722 -0.0660283 15 SYM.CRD. -0.1907764 -0.1505298 16 SYM.CRD. -0.2788732 -0.1978304 17 SYM.CRD. -0.0095100 0.0963782 18 SYM.CRD. 0.0000000 0.0000000 19 SYM.CRD. -0.0912599 0.0098702 20 SYM.CRD. 0.0000000 0.0000000 21 SYM.CRD. 0.0000000 0.0000000 MAXIMUM GRADIENT = 0.1978304 RMS GRADIENT = 0.0885244 HESSIAN UPDATED USING THE BFGS FORMULA RADIUS OF STEP TAKEN= 0.07551 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00008541 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 5 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 6 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 7 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 8 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 9 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 10 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 11 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 12 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 13 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 14 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 15 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 16 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 17 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 18 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 19 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 20 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 21 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 22 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 23 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 24 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 25 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 26 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 27 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 28 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 29 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 30 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 31 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 32 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 33 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 34 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 35 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00025665 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00403524 TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.47 , TOTAL = 202.6 SECONDS ( 3.4 MIN) WALL CLOCK TIME: STEP = 1.43 , TOTAL = 384.5 SECONDS ( 6.4 MIN) CPU UTILIZATION: STEP = 32.77%, TOTAL = 52.71% NSERCH= 3 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -0.0377124698 0.0995748543 0.0000000000 OXYGEN 8.0 0.8910764727 -0.2954420837 0.0000000000 CARBON 6.0 0.8224450554 -1.5900380782 0.0000000000 CARBON 6.0 -0.3802923529 -2.3100072146 0.0000000000 CARBON 6.0 -1.6967971253 -1.6157236166 0.0000000000 OXYGEN 8.0 -1.7824679056 -0.3906112430 0.0000000000 HYDROGEN 1.0 1.7813892355 -2.0725395236 0.0000000000 HYDROGEN 1.0 -2.5813259792 -2.2461441368 0.0000000000 HYDROGEN 1.0 -0.3414238410 -3.3823989690 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -0.0377124698 0.0995748543 0.0000000000 OXYGEN 8.0 0.8910764727 -0.2954420837 0.0000000000 CARBON 6.0 0.8224450554 -1.5900380782 0.0000000000 CARBON 6.0 -0.3802923529 -2.3100072146 0.0000000000 CARBON 6.0 -1.6967971253 -1.6157236166 0.0000000000 OXYGEN 8.0 -1.7824679056 -0.3906112430 0.0000000000 HYDROGEN 1.0 1.7813892355 -2.0725395236 0.0000000000 HYDROGEN 1.0 -2.5813259792 -2.2461441368 0.0000000000 HYDROGEN 1.0 -0.3414238410 -3.3823989690 0.0000000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 1 2 1.9073012 1.0093004 2 STRETCH 1 6 3.4247622 1.8123062 3 STRETCH 2 3 2.4498671 1.2964139 4 STRETCH 3 4 2.6489435 1.4017606 5 STRETCH 3 7 2.0286027 1.0734904 6 STRETCH 4 5 2.8125920 1.4883597 7 STRETCH 4 9 2.0278572 1.0730959 8 STRETCH 5 6 2.3207803 1.2281042 9 STRETCH 5 8 2.0526124 1.0861958 10 BEND 1 2 3 1.9199596 110.0055816 11 BEND 1 6 5 1.7748689 101.6924983 12 BEND 2 1 6 2.4655773 141.2671755 13 BEND 2 3 4 2.1631564 123.9397329 14 BEND 2 3 7 1.9840038 113.6750438 15 BEND 3 4 5 2.1168946 121.2891241 16 BEND 3 4 9 2.0739634 118.8293488 17 BEND 4 3 7 2.1360251 122.3852233 18 BEND 4 5 6 2.1259138 121.8058876 19 BEND 4 5 8 2.0370792 116.7160384 20 BEND 5 4 9 2.0923274 119.8815270 21 BEND 6 5 8 2.1201924 121.4780740 22 TORSION 1 2 3 4 0.0000000 0.0000009 23 TORSION 1 6 5 4 0.0000000 0.0000012 24 TORSION 2 1 6 5 0.0000000 0.0000000 25 TORSION 2 3 4 5 0.0000000 0.0000009 26 TORSION 3 2 1 6 0.0000000 0.0000000 27 TORSION 3 4 5 6 0.0000000 0.0000015 28 TORSION 7 3 4 9 0.0000000 0.0000000 29 TORSION 8 5 4 9 0.0000000 0.0000000 30 PLA.BEND 1 2 3 7 0.0000000 0.0000000 31 PLA.BEND 1 6 5 8 0.0000000 0.0000000 32 PLA.BEND 2 3 4 9 0.0000000 0.0000000 33 PLA.BEND 3 4 5 8 0.0000000 0.0000000 34 PLA.BEND 5 4 3 7 0.0000000 0.0000000 35 PLA.BEND 6 5 4 9 0.0000000 0.0000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ HYDROGEN OXYGEN CARBON CARBON 1 HYDROGEN 0.0000000 1.0093004 * 1.8959596 * 2.4338132 * 2 OXYGEN 1.0093004 * 0.0000000 1.2964139 * 2.3821947 * 3 CARBON 1.8959596 * 1.2964139 * 0.0000000 1.4017606 * 4 CARBON 2.4338132 * 2.3821947 * 1.4017606 * 0.0000000 5 CARBON 2.3863803 * 2.9052079 * 2.5193731 * 1.4883597 * 6 OXYGEN 1.8123062 * 2.6752377 * 2.8677860 * 2.3770101 * 7 HYDROGEN 2.8332335 * 1.9876449 * 1.0734904 * 2.1746858 * 8 HYDROGEN 3.4601109 3.9828152 3.4664293 2.2019599 * 9 HYDROGEN 3.4951942 3.3239073 2.1370888 * 1.0730959 * CARBON OXYGEN HYDROGEN HYDROGEN 1 HYDROGEN 2.3863803 * 1.8123062 * 2.8332335 * 3.4601109 2 OXYGEN 2.9052079 * 2.6752377 * 1.9876449 * 3.9828152 3 CARBON 2.5193731 * 2.8677860 * 1.0734904 * 3.4664293 4 CARBON 1.4883597 * 2.3770101 * 2.1746858 * 2.2019599 * 5 CARBON 0.0000000 1.2281042 * 3.5080566 1.0861958 * 6 OXYGEN 1.2281042 * 0.0000000 3.9408071 2.0201922 * 7 HYDROGEN 3.5080566 3.9408071 0.0000000 4.3661680 8 HYDROGEN 1.0861958 * 2.0201922 * 4.3661680 0.0000000 9 HYDROGEN 2.2266968 * 3.3207532 2.4944072 * 2.5116203 * HYDROGEN 1 HYDROGEN 3.4951942 2 OXYGEN 3.3239073 3 CARBON 2.1370888 * 4 CARBON 1.0730959 * 5 CARBON 2.2266968 * 6 OXYGEN 3.3207532 7 HYDROGEN 2.4944072 * 8 HYDROGEN 2.5116203 * 9 HYDROGEN 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.10 , TOTAL = 202.8 SECONDS ( 3.4 MIN) WALL CLOCK TIME: STEP = 0.27 , TOTAL = 384.8 SECONDS ( 6.4 MIN) CPU UTILIZATION: STEP = 36.51%, TOTAL = 52.69% CONDITION NUMBER OF OVERLAP MATRIX IS: 3.19462023E+00 ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.18 , TOTAL = 202.9 SECONDS ( 3.4 MIN) WALL CLOCK TIME: STEP = 0.54 , TOTAL = 385.3 SECONDS ( 6.4 MIN) CPU UTILIZATION: STEP = 33.53%, TOTAL = 52.67% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.446454830 -265.446454830 0.005727 9.104E-05 1 0.0000 2 -265.446739297 -0.000284467 0.001354 2.818E-05 1 0.0000 3 -265.446763808 -0.000024511 0.000417 6.832E-06 1 0.0000 4 -265.446765171 -0.000001363 0.000218 5.770E-06 1 0.0000 5 -265.446765644 -0.000000473 0.000076 7.292E-06 1 0.0000 6 -265.446765774 -0.000000130 0.000028 1.895E-06 1 0.0000 7 -265.446765792 -0.000000018 0.000015 1.142E-06 1 0.0000 8 -265.446765798 -0.000000006 0.000012 2.281E-07 1 0.0000 9 -265.446765799 -0.000000001 0.000005 8.129E-08 1 0.0000 10 -265.446765800 0.000000000 0.000001 5.543E-09 1 0.0000 11 -265.446765800 0.000000000 0.000001 5.844E-10 1 0.0000 12 -265.446765800 0.000000000 0.000000 2.172E-10 1 0.0000 13 -265.446765800 0.000000000 0.000000 7.064E-11 1 0.0000 14 -265.446765800 0.000000000 0.000000 2.555E-11 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.4467657999 AFTER 14 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 14.93 , TOTAL = 217.9 SECONDS ( 3.6 MIN) WALL CLOCK TIME: STEP = 27.76 , TOTAL = 413.1 SECONDS ( 6.9 MIN) CPU UTILIZATION: STEP = 53.79%, TOTAL = 52.74% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.34 , TOTAL = 218.2 SECONDS ( 3.6 MIN) WALL CLOCK TIME: STEP = 0.35 , TOTAL = 413.4 SECONDS ( 6.9 MIN) CPU UTILIZATION: STEP = 97.78%, TOTAL = 52.78% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.32 , TOTAL = 218.5 SECONDS ( 3.6 MIN) WALL CLOCK TIME: STEP = 0.31 , TOTAL = 413.7 SECONDS ( 6.9 MIN) CPU UTILIZATION: STEP = 104.19%, TOTAL = 52.82% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.446905405 -265.446905405 0.000019 5.449E-09 1 0.0000 2 -265.446905410 -0.000000004 0.000008 1.108E-09 1 0.0000 3 -265.446905410 0.000000000 0.000002 6.815E-10 1 0.0000 4 -265.446905410 0.000000000 0.000001 1.695E-10 1 0.0000 5 -265.446905410 0.000000000 0.000000 6.652E-11 1 0.0000 6 -265.446905410 0.000000000 0.000000 8.850E-11 1 0.0000 7 -265.446905410 0.000000000 0.000000 1.857E-11 1 0.0000 8 -265.446905410 0.000000000 0.000000 5.255E-12 1 0.0000 9 -265.446905410 0.000000000 0.000000 8.289E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.4469054102 AFTER 9 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 9.90 , TOTAL = 228.4 SECONDS ( 3.8 MIN) WALL CLOCK TIME: STEP = 17.19 , TOTAL = 430.9 SECONDS ( 7.2 MIN) CPU UTILIZATION: STEP = 57.58%, TOTAL = 53.01% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.29 , TOTAL = 228.7 SECONDS ( 3.8 MIN) WALL CLOCK TIME: STEP = 0.28 , TOTAL = 431.2 SECONDS ( 7.2 MIN) CPU UTILIZATION: STEP = 103.70%, TOTAL = 53.04% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.33 , TOTAL = 229.0 SECONDS ( 3.8 MIN) WALL CLOCK TIME: STEP = 0.32 , TOTAL = 431.5 SECONDS ( 7.2 MIN) CPU UTILIZATION: STEP = 103.07%, TOTAL = 53.08% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.447044816 -265.447044816 0.000019 5.389E-09 1 0.0000 2 -265.447044820 -0.000000004 0.000008 1.082E-09 1 0.0000 3 -265.447044821 0.000000000 0.000002 6.563E-10 1 0.0000 4 -265.447044821 0.000000000 0.000001 1.592E-10 1 0.0000 5 -265.447044821 0.000000000 0.000000 6.057E-11 1 0.0000 6 -265.447044821 0.000000000 0.000000 7.935E-11 1 0.0000 7 -265.447044821 0.000000000 0.000000 1.664E-11 1 0.0000 8 -265.447044821 0.000000000 0.000000 4.622E-12 1 0.0000 9 -265.447044821 0.000000000 0.000000 8.070E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.4470448208 AFTER 9 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 9.13 , TOTAL = 238.2 SECONDS ( 4.0 MIN) WALL CLOCK TIME: STEP = 17.68 , TOTAL = 449.2 SECONDS ( 7.5 MIN) CPU UTILIZATION: STEP = 51.64%, TOTAL = 53.02% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.28 , TOTAL = 238.4 SECONDS ( 4.0 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 449.5 SECONDS ( 7.5 MIN) CPU UTILIZATION: STEP = 97.67%, TOTAL = 53.05% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.30 , TOTAL = 238.8 SECONDS ( 4.0 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 449.8 SECONDS ( 7.5 MIN) CPU UTILIZATION: STEP = 104.49%, TOTAL = 53.08% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.446788962 -265.446788962 0.000039 2.244E-08 1 0.0000 2 -265.446788979 -0.000000017 0.000017 5.155E-09 1 0.0000 3 -265.446788981 -0.000000002 0.000004 1.912E-09 1 0.0000 4 -265.446788982 0.000000000 0.000002 5.220E-10 1 0.0000 5 -265.446788982 0.000000000 0.000001 3.755E-10 1 0.0000 6 -265.446788982 0.000000000 0.000000 2.951E-10 1 0.0000 7 -265.446788982 0.000000000 0.000000 8.642E-11 1 0.0000 8 -265.446788982 0.000000000 0.000000 5.259E-11 1 0.0000 9 -265.446788982 0.000000000 0.000000 6.969E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.4467889816 AFTER 9 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 9.47 , TOTAL = 248.2 SECONDS ( 4.1 MIN) WALL CLOCK TIME: STEP = 17.70 , TOTAL = 467.5 SECONDS ( 7.8 MIN) CPU UTILIZATION: STEP = 53.49%, TOTAL = 53.10% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.15 , TOTAL = 248.4 SECONDS ( 4.1 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 467.8 SECONDS ( 7.8 MIN) CPU UTILIZATION: STEP = 52.33%, TOTAL = 53.10% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.16 , TOTAL = 248.5 SECONDS ( 4.1 MIN) WALL CLOCK TIME: STEP = 0.32 , TOTAL = 468.1 SECONDS ( 7.8 MIN) CPU UTILIZATION: STEP = 50.61%, TOTAL = 53.10% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.446812204 -265.446812204 0.000022 7.350E-09 1 0.0000 2 -265.446812208 -0.000000004 0.000010 4.354E-09 1 0.0000 3 -265.446812209 -0.000000001 0.000005 6.218E-10 1 0.0000 4 -265.446812209 0.000000000 0.000002 1.864E-10 1 0.0000 5 -265.446812209 0.000000000 0.000001 1.086E-10 1 0.0000 6 -265.446812209 0.000000000 0.000000 1.029E-10 1 0.0000 7 -265.446812209 0.000000000 0.000000 3.154E-11 1 0.0000 8 -265.446812209 0.000000000 0.000000 1.375E-11 1 0.0000 9 -265.446812209 0.000000000 0.000000 6.781E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.4468122094 AFTER 9 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 9.83 , TOTAL = 258.4 SECONDS ( 4.3 MIN) WALL CLOCK TIME: STEP = 17.33 , TOTAL = 485.4 SECONDS ( 8.1 MIN) CPU UTILIZATION: STEP = 56.71%, TOTAL = 53.23% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.28 , TOTAL = 258.6 SECONDS ( 4.3 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 485.7 SECONDS ( 8.1 MIN) CPU UTILIZATION: STEP = 97.03%, TOTAL = 53.25% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.30 , TOTAL = 258.9 SECONDS ( 4.3 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 486.0 SECONDS ( 8.1 MIN) CPU UTILIZATION: STEP = 103.77%, TOTAL = 53.28% Norm(a2) = 0.1051211959 Norm(b2) = 0.1049539013 Norm(a1) = 0.0884063394 Norm(b1) = 0.1243578850 Alpha(a2,b2) = -0.5174460416 Alpha(a1,b1) = -0.4865269078 Alpha(a1,a2) = 0.9938941188 Alpha(b1,b2) = 0.9972989460 Alpha(a1,b2) = -0.4257120257 Alpha(a2,b1) = -0.5753080758 Lambda 1 = 6.4830553814 Lambda 2 = 3.9356545645 Lambda sc = 3.7474240793 Lambda = 3.0000000000 DELTA ENERGY IS 0.217158635925 NSERCH= 3 ENERGY= -264.8729909 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 HYDROGEN 1.0 0.0453434 0.0069046 0.0000000 2 OXYGEN 8.0 0.0237262 0.1171355 0.0000000 3 CARBON 6.0 -0.2967447 -0.2147382 0.0000000 4 CARBON 6.0 0.1652631 0.1336427 0.0000000 5 CARBON 6.0 0.1489937 0.1775428 0.0000000 6 OXYGEN 8.0 -0.0598922 -0.2244289 0.0000000 7 HYDROGEN 1.0 0.0001586 -0.0047348 0.0000000 8 HYDROGEN 1.0 -0.0166348 0.0099309 0.0000000 9 HYDROGEN 1.0 -0.0102134 -0.0012546 0.0000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 SYM.CRD. 1.7971443 -0.1640953 2 SYM.CRD. -0.2333889 0.0583271 3 SYM.CRD. 0.4134236 -0.0662152 4 SYM.CRD. 0.6130516 -0.0566900 5 SYM.CRD. -2.9515037 0.0656313 6 SYM.CRD. -1.3551623 0.1684201 7 SYM.CRD. 0.0000000 0.0000000 8 SYM.CRD. 0.0000000 0.0000000 9 SYM.CRD. -0.8876122 0.0128268 10 SYM.CRD. 0.1118712 0.0211560 11 SYM.CRD. 0.0000000 0.0000000 12 SYM.CRD. 0.1125479 -0.0278650 13 SYM.CRD. 0.2145785 -0.0980085 14 SYM.CRD. -0.4734133 -0.0656397 15 SYM.CRD. -0.1828152 -0.1428843 16 SYM.CRD. -0.2643708 -0.1897962 17 SYM.CRD. -0.0086403 0.0914538 18 SYM.CRD. 0.0000000 0.0000000 19 SYM.CRD. -0.0857693 0.0084314 20 SYM.CRD. 0.0000000 0.0000000 21 SYM.CRD. 0.0000000 0.0000000 MAXIMUM GRADIENT = 0.1897962 RMS GRADIENT = 0.0847339 HESSIAN UPDATED USING THE BFGS FORMULA RADIUS OF STEP TAKEN= 0.07163 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00006901 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 5 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 6 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 7 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 8 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00036249 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00582794 TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.29 , TOTAL = 259.2 SECONDS ( 4.3 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 486.3 SECONDS ( 8.1 MIN) CPU UTILIZATION: STEP = 100.60%, TOTAL = 53.31% NSERCH= 4 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -0.0584438515 0.0886291209 0.0000000000 OXYGEN 8.0 0.8803899776 -0.2963336372 0.0000000000 CARBON 6.0 0.8285372246 -1.5881757890 0.0000000000 CARBON 6.0 -0.3800638633 -2.3159540872 0.0000000000 CARBON 6.0 -1.7000961458 -1.6154246122 0.0000000000 OXYGEN 8.0 -1.7732059932 -0.3865944112 0.0000000000 HYDROGEN 1.0 1.7899024453 -2.0659008323 0.0000000000 HYDROGEN 1.0 -2.5867118611 -2.2405193943 0.0000000000 HYDROGEN 1.0 -0.3371887629 -3.3882428494 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -0.0584438515 0.0886291209 0.0000000000 OXYGEN 8.0 0.8803899776 -0.2963336372 0.0000000000 CARBON 6.0 0.8285372246 -1.5881757890 0.0000000000 CARBON 6.0 -0.3800638633 -2.3159540872 0.0000000000 CARBON 6.0 -1.7000961458 -1.6154246122 0.0000000000 OXYGEN 8.0 -1.7732059932 -0.3865944112 0.0000000000 HYDROGEN 1.0 1.7899024453 -2.0659008323 0.0000000000 HYDROGEN 1.0 -2.5867118611 -2.2405193943 0.0000000000 HYDROGEN 1.0 -0.3371887629 -3.3882428494 0.0000000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 1 2 1.9174949 1.0146947 2 STRETCH 1 6 3.3625690 1.7793950 3 STRETCH 2 3 2.4431934 1.2928824 4 STRETCH 3 4 2.6660396 1.4108075 5 STRETCH 3 7 2.0286579 1.0735196 6 STRETCH 4 5 2.8240036 1.4943985 7 STRETCH 4 9 2.0279511 1.0731456 8 STRETCH 5 6 2.3262586 1.2310031 9 STRETCH 5 8 2.0500095 1.0848184 10 BEND 1 2 3 1.9198138 109.9972261 11 BEND 1 6 5 1.7817225 102.0851793 12 BEND 2 1 6 2.4821065 142.2142288 13 BEND 2 3 4 2.1529239 123.3534542 14 BEND 2 3 7 1.9918627 114.1253255 15 BEND 3 4 5 2.1116841 120.9905877 16 BEND 3 4 9 2.0728435 118.7651824 17 BEND 4 3 7 2.1383987 122.5212203 18 BEND 4 5 6 2.1181198 121.3593240 19 BEND 4 5 8 2.0395977 116.8603406 20 BEND 5 4 9 2.0986577 120.2442299 21 BEND 6 5 8 2.1254678 121.7803354 22 TORSION 1 2 3 4 0.0000000 0.0000000 23 TORSION 1 6 5 4 0.0000000 0.0000000 24 TORSION 2 1 6 5 0.0000000 0.0000000 25 TORSION 2 3 4 5 0.0000000 0.0000000 26 TORSION 3 2 1 6 0.0000000 0.0000000 27 TORSION 3 4 5 6 0.0000000 0.0000000 28 TORSION 7 3 4 9 0.0000000 0.0000000 29 TORSION 8 5 4 9 0.0000000 0.0000000 30 PLA.BEND 1 2 3 7 0.0000000 0.0000000 31 PLA.BEND 1 6 5 8 0.0000000 0.0000000 32 PLA.BEND 2 3 4 9 0.0000000 0.0000000 33 PLA.BEND 3 4 5 8 0.0000000 0.0000000 34 PLA.BEND 5 4 3 7 0.0000000 0.0000000 35 PLA.BEND 6 5 4 9 0.0000000 0.0000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ HYDROGEN OXYGEN CARBON CARBON 1 HYDROGEN 0.0000000 1.0146947 * 1.8969476 * 2.4259967 * 2 OXYGEN 1.0146947 * 0.0000000 1.2928824 * 2.3806744 * 3 CARBON 1.8969476 * 1.2928824 * 0.0000000 1.4108075 * 4 CARBON 2.4259967 * 2.3806744 * 1.4108075 * 0.0000000 5 CARBON 2.3661829 * 2.8980872 * 2.5287802 * 1.4943985 * 6 OXYGEN 1.7793950 * 2.6551306 * 2.8658098 * 2.3797634 * 7 HYDROGEN 2.8387292 * 1.9896183 * 1.0735196 * 2.1843261 * 8 HYDROGEN 3.4375968 3.9750036 3.4769927 2.2079370 * 9 HYDROGEN 3.4880277 3.3230108 2.1445649 * 1.0731456 * CARBON OXYGEN HYDROGEN HYDROGEN 1 HYDROGEN 2.3661829 * 1.7793950 * 2.8387292 * 3.4375968 2 OXYGEN 2.8980872 * 2.6551306 * 1.9896183 * 3.9750036 3 CARBON 2.5287802 * 2.8658098 * 1.0735196 * 3.4769927 4 CARBON 1.4943985 * 2.3797634 * 2.1843261 * 2.2079370 * 5 CARBON 0.0000000 1.2310031 * 3.5189514 1.0848184 * 6 OXYGEN 1.2310031 * 0.0000000 3.9390115 2.0245567 * 7 HYDROGEN 3.5189514 3.9390115 0.0000000 4.3800964 8 HYDROGEN 1.0848184 * 2.0245567 * 4.3800964 0.0000000 9 HYDROGEN 2.2361577 * 3.3274673 2.5046168 * 2.5253957 * HYDROGEN 1 HYDROGEN 3.4880277 2 OXYGEN 3.3230108 3 CARBON 2.1445649 * 4 CARBON 1.0731456 * 5 CARBON 2.2361577 * 6 OXYGEN 3.3274673 7 HYDROGEN 2.5046168 * 8 HYDROGEN 2.5253957 * 9 HYDROGEN 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.20 , TOTAL = 259.4 SECONDS ( 4.3 MIN) WALL CLOCK TIME: STEP = 0.21 , TOTAL = 486.5 SECONDS ( 8.1 MIN) CPU UTILIZATION: STEP = 95.77%, TOTAL = 53.33% CONDITION NUMBER OF OVERLAP MATRIX IS: 3.18648714E+00 ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.53 , TOTAL = 260.0 SECONDS ( 4.3 MIN) WALL CLOCK TIME: STEP = 0.52 , TOTAL = 487.0 SECONDS ( 8.1 MIN) CPU UTILIZATION: STEP = 101.55%, TOTAL = 53.38% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.447037580 -265.447037580 0.005041 6.963E-05 1 0.0000 2 -265.447254285 -0.000216705 0.001369 2.121E-05 1 0.0000 3 -265.447273030 -0.000018745 0.000637 5.943E-06 1 0.0000 4 -265.447274419 -0.000001390 0.000240 3.140E-06 1 0.0000 5 -265.447274887 -0.000000468 0.000070 6.049E-06 1 0.0000 6 -265.447275020 -0.000000133 0.000040 1.991E-06 1 0.0000 7 -265.447275039 -0.000000019 0.000014 9.051E-07 1 0.0000 8 -265.447275044 -0.000000005 0.000006 2.585E-07 1 0.0000 9 -265.447275045 -0.000000001 0.000004 7.308E-08 1 0.0000 10 -265.447275046 0.000000000 0.000002 3.616E-09 1 0.0000 11 -265.447275046 0.000000000 0.000001 2.871E-10 1 0.0000 12 -265.447275046 0.000000000 0.000000 5.800E-11 1 0.0000 13 -265.447275046 0.000000000 0.000000 4.343E-11 1 0.0000 14 -265.447275046 0.000000000 0.000000 1.980E-11 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.4472750456 AFTER 14 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 14.10 , TOTAL = 274.1 SECONDS ( 4.6 MIN) WALL CLOCK TIME: STEP = 28.05 , TOTAL = 515.1 SECONDS ( 8.6 MIN) CPU UTILIZATION: STEP = 50.26%, TOTAL = 53.21% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.32 , TOTAL = 274.4 SECONDS ( 4.6 MIN) WALL CLOCK TIME: STEP = 0.31 , TOTAL = 515.4 SECONDS ( 8.6 MIN) CPU UTILIZATION: STEP = 102.06%, TOTAL = 53.24% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.30 , TOTAL = 274.7 SECONDS ( 4.6 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 515.7 SECONDS ( 8.6 MIN) CPU UTILIZATION: STEP = 103.78%, TOTAL = 53.27% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.447412617 -265.447412617 0.000019 5.410E-09 1 0.0000 2 -265.447412621 -0.000000004 0.000008 1.085E-09 1 0.0000 3 -265.447412622 0.000000000 0.000002 6.410E-10 1 0.0000 4 -265.447412622 0.000000000 0.000001 1.453E-10 1 0.0000 5 -265.447412622 0.000000000 0.000000 5.864E-11 1 0.0000 6 -265.447412622 0.000000000 0.000000 7.688E-11 1 0.0000 7 -265.447412622 0.000000000 0.000000 1.596E-11 1 0.0000 8 -265.447412622 0.000000000 0.000000 4.149E-12 1 0.0000 9 -265.447412622 0.000000000 0.000000 8.379E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.4474126218 AFTER 9 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 10.16 , TOTAL = 284.8 SECONDS ( 4.7 MIN) WALL CLOCK TIME: STEP = 18.01 , TOTAL = 533.7 SECONDS ( 8.9 MIN) CPU UTILIZATION: STEP = 56.42%, TOTAL = 53.37% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.10 , TOTAL = 284.9 SECONDS ( 4.7 MIN) WALL CLOCK TIME: STEP = 0.31 , TOTAL = 534.0 SECONDS ( 8.9 MIN) CPU UTILIZATION: STEP = 32.19%, TOTAL = 53.36% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.12 , TOTAL = 285.1 SECONDS ( 4.8 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 534.3 SECONDS ( 8.9 MIN) CPU UTILIZATION: STEP = 41.66%, TOTAL = 53.36% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.447549997 -265.447549997 0.000019 5.338E-09 1 0.0000 2 -265.447550001 -0.000000004 0.000008 1.053E-09 1 0.0000 3 -265.447550001 0.000000000 0.000002 6.102E-10 1 0.0000 4 -265.447550001 0.000000000 0.000001 1.341E-10 1 0.0000 5 -265.447550001 0.000000000 0.000000 5.194E-11 1 0.0000 6 -265.447550001 0.000000000 0.000000 6.711E-11 1 0.0000 7 -265.447550001 0.000000000 0.000000 1.408E-11 1 0.0000 8 -265.447550001 0.000000000 0.000000 3.628E-12 1 0.0000 9 -265.447550001 0.000000000 0.000000 8.072E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.4475500014 AFTER 9 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 8.07 , TOTAL = 293.1 SECONDS ( 4.9 MIN) WALL CLOCK TIME: STEP = 17.78 , TOTAL = 552.0 SECONDS ( 9.2 MIN) CPU UTILIZATION: STEP = 45.38%, TOTAL = 53.10% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.19 , TOTAL = 293.3 SECONDS ( 4.9 MIN) WALL CLOCK TIME: STEP = 0.38 , TOTAL = 552.4 SECONDS ( 9.2 MIN) CPU UTILIZATION: STEP = 50.17%, TOTAL = 53.10% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.15 , TOTAL = 293.5 SECONDS ( 4.9 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 552.7 SECONDS ( 9.2 MIN) CPU UTILIZATION: STEP = 51.00%, TOTAL = 53.10% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.447297305 -265.447297305 0.000038 2.240E-08 1 0.0000 2 -265.447297322 -0.000000017 0.000017 5.197E-09 1 0.0000 3 -265.447297324 -0.000000002 0.000004 1.714E-09 1 0.0000 4 -265.447297324 0.000000000 0.000002 4.118E-10 1 0.0000 5 -265.447297324 0.000000000 0.000001 2.863E-10 1 0.0000 6 -265.447297324 0.000000000 0.000000 2.531E-10 1 0.0000 7 -265.447297324 0.000000000 0.000000 6.683E-11 1 0.0000 8 -265.447297324 0.000000000 0.000000 4.334E-11 1 0.0000 9 -265.447297324 0.000000000 0.000000 5.722E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.4472973243 AFTER 9 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 9.33 , TOTAL = 302.8 SECONDS ( 5.0 MIN) WALL CLOCK TIME: STEP = 17.37 , TOTAL = 570.1 SECONDS ( 9.5 MIN) CPU UTILIZATION: STEP = 53.71%, TOTAL = 53.11% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.29 , TOTAL = 303.1 SECONDS ( 5.1 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 570.4 SECONDS ( 9.5 MIN) CPU UTILIZATION: STEP = 100.46%, TOTAL = 53.14% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.30 , TOTAL = 303.4 SECONDS ( 5.1 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 570.7 SECONDS ( 9.5 MIN) CPU UTILIZATION: STEP = 104.13%, TOTAL = 53.16% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.447319642 -265.447319642 0.000023 7.070E-09 1 0.0000 2 -265.447319646 -0.000000004 0.000010 4.081E-09 1 0.0000 3 -265.447319647 -0.000000001 0.000005 5.784E-10 1 0.0000 4 -265.447319647 0.000000000 0.000002 1.685E-10 1 0.0000 5 -265.447319647 0.000000000 0.000001 9.482E-11 1 0.0000 6 -265.447319647 0.000000000 0.000000 8.849E-11 1 0.0000 7 -265.447319647 0.000000000 0.000000 2.535E-11 1 0.0000 8 -265.447319647 0.000000000 0.000000 1.103E-11 1 0.0000 9 -265.447319647 0.000000000 0.000000 6.504E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.4473196475 AFTER 9 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 10.39 , TOTAL = 313.8 SECONDS ( 5.2 MIN) WALL CLOCK TIME: STEP = 17.41 , TOTAL = 588.1 SECONDS ( 9.8 MIN) CPU UTILIZATION: STEP = 59.69%, TOTAL = 53.36% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.32 , TOTAL = 314.1 SECONDS ( 5.2 MIN) WALL CLOCK TIME: STEP = 0.32 , TOTAL = 588.4 SECONDS ( 9.8 MIN) CPU UTILIZATION: STEP = 100.73%, TOTAL = 53.38% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.32 , TOTAL = 314.4 SECONDS ( 5.2 MIN) WALL CLOCK TIME: STEP = 0.31 , TOTAL = 588.7 SECONDS ( 9.8 MIN) CPU UTILIZATION: STEP = 104.22%, TOTAL = 53.41% Norm(a2) = 0.1175004174 Norm(b2) = 0.0935278098 Norm(a1) = 0.1051211959 Norm(b1) = 0.1049539013 Alpha(a2,b2) = -0.4790550476 Alpha(a1,b1) = -0.5174460416 Alpha(a1,a2) = 0.9988185631 Alpha(b1,b2) = 0.9964855419 Alpha(a1,b2) = -0.4499645498 Alpha(a2,b1) = -0.5462151252 Lambda 1 = 6.5190910686 Lambda 2 = 3.3544795895 Lambda sc = 3.2642655225 Lambda = 3.0000000000 DELTA ENERGY IS 0.213241670714 NSERCH= 4 ENERGY= -264.8844955 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 HYDROGEN 1.0 0.0463077 0.0077927 0.0000000 2 OXYGEN 8.0 0.0205836 0.1134276 0.0000000 3 CARBON 6.0 -0.2852827 -0.2088333 0.0000000 4 CARBON 6.0 0.1588332 0.1305671 0.0000000 5 CARBON 6.0 0.1464566 0.1716933 0.0000000 6 OXYGEN 8.0 -0.0611739 -0.2183302 0.0000000 7 HYDROGEN 1.0 0.0001875 -0.0046270 0.0000000 8 HYDROGEN 1.0 -0.0160309 0.0096099 0.0000000 9 HYDROGEN 1.0 -0.0098811 -0.0013001 0.0000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 SYM.CRD. 1.8072866 -0.1591187 2 SYM.CRD. -0.2325522 0.0560640 3 SYM.CRD. 0.4161541 -0.0642765 4 SYM.CRD. 0.6041020 -0.0542535 5 SYM.CRD. -2.9484527 0.0636528 6 SYM.CRD. -1.3540030 0.1633657 7 SYM.CRD. 0.0000000 0.0000000 8 SYM.CRD. 0.0000000 0.0000000 9 SYM.CRD. -0.8806347 0.0122417 10 SYM.CRD. 0.0961804 0.0210083 11 SYM.CRD. 0.0000000 0.0000000 12 SYM.CRD. 0.1151211 -0.0264632 13 SYM.CRD. 0.2189270 -0.0953771 14 SYM.CRD. -0.4469545 -0.0647693 15 SYM.CRD. -0.1763918 -0.1388739 16 SYM.CRD. -0.2526698 -0.1836994 17 SYM.CRD. -0.0053064 0.0875801 18 SYM.CRD. 0.0000000 0.0000000 19 SYM.CRD. -0.0807420 0.0079252 20 SYM.CRD. 0.0000000 0.0000000 21 SYM.CRD. 0.0000000 0.0000000 MAXIMUM GRADIENT = 0.1836994 RMS GRADIENT = 0.0821221 HESSIAN UPDATED USING THE BFGS FORMULA RADIUS OF STEP TAKEN= 0.07109 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00006218 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 5 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 6 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 7 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 8 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 9 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 10 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 11 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 12 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 13 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 14 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 15 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 16 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 17 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 18 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 19 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 20 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 21 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 22 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 23 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 24 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 25 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 26 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 27 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 28 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 29 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 30 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 31 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 32 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 33 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 34 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 35 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 36 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00046511 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00729346 TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 1.33 , TOTAL = 315.8 SECONDS ( 5.3 MIN) WALL CLOCK TIME: STEP = 1.34 , TOTAL = 590.0 SECONDS ( 9.8 MIN) CPU UTILIZATION: STEP = 99.07%, TOTAL = 53.51% NSERCH= 5 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -0.0796107996 0.0775012025 0.0000000000 OXYGEN 8.0 0.8691816858 -0.2971734869 0.0000000000 CARBON 6.0 0.8328688552 -1.5868626068 0.0000000000 CARBON 6.0 -0.3793001329 -2.3214492575 0.0000000000 CARBON 6.0 -1.7019550847 -1.6149442265 0.0000000000 OXYGEN 8.0 -1.7635018222 -0.3827219895 0.0000000000 HYDROGEN 1.0 1.7967821043 -2.0593914579 0.0000000000 HYDROGEN 1.0 -2.5910227386 -2.2346075068 0.0000000000 HYDROGEN 1.0 -0.3332546393 -3.3935909511 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -0.0796107996 0.0775012025 0.0000000000 OXYGEN 8.0 0.8691816858 -0.2971734869 0.0000000000 CARBON 6.0 0.8328688552 -1.5868626068 0.0000000000 CARBON 6.0 -0.3793001329 -2.3214492575 0.0000000000 CARBON 6.0 -1.7019550847 -1.6149442265 0.0000000000 OXYGEN 8.0 -1.7635018222 -0.3827219895 0.0000000000 HYDROGEN 1.0 1.7967821043 -2.0593914579 0.0000000000 HYDROGEN 1.0 -2.5910227386 -2.2346075068 0.0000000000 HYDROGEN 1.0 -0.3332546393 -3.3935909511 0.0000000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 1 2 1.9276949 1.0200923 2 STRETCH 1 6 3.2988004 1.7456501 3 STRETCH 2 3 2.4381249 1.2902002 4 STRETCH 3 4 2.6784632 1.4173818 5 STRETCH 3 7 2.0286297 1.0735047 6 STRETCH 4 5 2.8336852 1.4995218 7 STRETCH 4 9 2.0279217 1.0731300 8 STRETCH 5 6 2.3314652 1.2337583 9 STRETCH 5 8 2.0479119 1.0837084 10 BEND 1 2 3 1.9187464 109.9360734 11 BEND 1 6 5 1.7876838 102.4267374 12 BEND 2 1 6 2.4986999 143.1649607 13 BEND 2 3 4 2.1437721 122.8290955 14 BEND 2 3 7 1.9984400 114.5021749 15 BEND 3 4 5 2.1061675 120.6745101 16 BEND 3 4 9 2.0727025 118.7571037 17 BEND 4 3 7 2.1409732 122.6687296 18 BEND 4 5 6 2.1113008 120.9686230 19 BEND 4 5 8 2.0422976 117.0150315 20 BEND 5 4 9 2.1043153 120.5683862 21 BEND 6 5 8 2.1295870 122.0163456 22 TORSION 1 2 3 4 0.0000000 0.0000000 23 TORSION 1 6 5 4 0.0000000 0.0000000 24 TORSION 2 1 6 5 0.0000000 0.0000000 25 TORSION 2 3 4 5 0.0000000 0.0000000 26 TORSION 3 2 1 6 0.0000000 0.0000000 27 TORSION 3 4 5 6 0.0000000 0.0000000 28 TORSION 7 3 4 9 0.0000000 0.0000000 29 TORSION 8 5 4 9 0.0000000 0.0000000 30 PLA.BEND 1 2 3 7 0.0000000 0.0000000 31 PLA.BEND 1 6 5 8 0.0000000 0.0000000 32 PLA.BEND 2 3 4 9 0.0000000 0.0000000 33 PLA.BEND 3 4 5 8 0.0000000 0.0000000 34 PLA.BEND 5 4 3 7 0.0000000 0.0000000 35 PLA.BEND 6 5 4 9 0.0000000 0.0000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ HYDROGEN OXYGEN CARBON CARBON 1 HYDROGEN 0.0000000 1.0200923 * 1.8980848 * 2.4175974 * 2 OXYGEN 1.0200923 * 0.0000000 1.2902002 * 2.3783186 * 3 CARBON 1.8980848 * 1.2902002 * 0.0000000 1.4173818 * 4 CARBON 2.4175974 * 2.3783186 * 1.4173818 * 0.0000000 5 CARBON 2.3444344 * 2.8891632 * 2.5349795 * 1.4995218 * 6 OXYGEN 1.7456501 * 2.6340731 * 2.8620090 * 2.3821582 * 7 HYDROGEN 2.8437933 * 1.9914454 * 1.0735047 * 2.1918048 * 8 HYDROGEN 3.4136544 3.9656860 3.4846244 2.2134268 * 9 HYDROGEN 3.4803471 3.3216945 2.1503747 * 1.0731300 * CARBON OXYGEN HYDROGEN HYDROGEN 1 HYDROGEN 2.3444344 * 1.7456501 * 2.8437933 * 3.4136544 2 OXYGEN 2.8891632 * 2.6340731 * 1.9914454 * 3.9656860 3 CARBON 2.5349795 * 2.8620090 * 1.0735047 * 3.4846244 4 CARBON 1.4995218 * 2.3821582 * 2.1918048 * 2.2134268 * 5 CARBON 0.0000000 1.2337583 * 3.5268535 1.0837084 * 6 OXYGEN 1.2337583 * 0.0000000 3.9353325 2.0283665 * 7 HYDROGEN 3.5268535 3.9353325 0.0000000 4.3913019 8 HYDROGEN 1.0837084 * 2.0283665 * 4.3913019 0.0000000 9 HYDROGEN 2.2443095 * 3.3333075 2.5133931 * 2.5378651 * HYDROGEN 1 HYDROGEN 3.4803471 2 OXYGEN 3.3216945 3 CARBON 2.1503747 * 4 CARBON 1.0731300 * 5 CARBON 2.2443095 * 6 OXYGEN 3.3333075 7 HYDROGEN 2.5133931 * 8 HYDROGEN 2.5378651 * 9 HYDROGEN 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.21 , TOTAL = 316.0 SECONDS ( 5.3 MIN) WALL CLOCK TIME: STEP = 0.21 , TOTAL = 590.3 SECONDS ( 9.8 MIN) CPU UTILIZATION: STEP = 100.65%, TOTAL = 53.53% CONDITION NUMBER OF OVERLAP MATRIX IS: 3.18123569E+00 ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.50 , TOTAL = 316.5 SECONDS ( 5.3 MIN) WALL CLOCK TIME: STEP = 0.49 , TOTAL = 590.7 SECONDS ( 9.8 MIN) CPU UTILIZATION: STEP = 101.04%, TOTAL = 53.57% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.447214774 -265.447214774 0.004824 5.986E-05 1 0.0000 2 -265.447405357 -0.000190583 0.001293 1.917E-05 1 0.0000 3 -265.447422201 -0.000016844 0.000646 5.423E-06 1 0.0000 4 -265.447423752 -0.000001551 0.000223 2.670E-06 1 0.0000 5 -265.447424201 -0.000000449 0.000066 5.469E-06 1 0.0000 6 -265.447424330 -0.000000129 0.000037 1.786E-06 1 0.0000 7 -265.447424348 -0.000000018 0.000015 8.068E-07 1 0.0000 8 -265.447424352 -0.000000004 0.000006 2.299E-07 1 0.0000 9 -265.447424354 -0.000000001 0.000007 5.310E-08 1 0.0000 10 -265.447424354 0.000000000 0.000002 3.889E-09 1 0.0000 11 -265.447424354 0.000000000 0.000001 3.503E-10 1 0.0000 12 -265.447424354 0.000000000 0.000000 1.003E-10 1 0.0000 13 -265.447424354 0.000000000 0.000000 2.592E-11 1 0.0000 14 -265.447424354 0.000000000 0.000000 8.839E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.4474243539 AFTER 14 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 13.69 , TOTAL = 330.1 SECONDS ( 5.5 MIN) WALL CLOCK TIME: STEP = 26.86 , TOTAL = 617.6 SECONDS ( 10.3 MIN) CPU UTILIZATION: STEP = 50.97%, TOTAL = 53.46% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.31 , TOTAL = 330.5 SECONDS ( 5.5 MIN) WALL CLOCK TIME: STEP = 0.31 , TOTAL = 617.9 SECONDS ( 10.3 MIN) CPU UTILIZATION: STEP = 99.15%, TOTAL = 53.48% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.29 , TOTAL = 330.8 SECONDS ( 5.5 MIN) WALL CLOCK TIME: STEP = 0.28 , TOTAL = 618.2 SECONDS ( 10.3 MIN) CPU UTILIZATION: STEP = 103.53%, TOTAL = 53.50% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.447560266 -265.447560266 0.000019 5.340E-09 1 0.0000 2 -265.447560270 -0.000000004 0.000008 1.051E-09 1 0.0000 3 -265.447560271 0.000000000 0.000002 5.908E-10 1 0.0000 4 -265.447560271 0.000000000 0.000001 1.206E-10 1 0.0000 5 -265.447560271 0.000000000 0.000000 4.914E-11 1 0.0000 6 -265.447560271 0.000000000 0.000000 6.277E-11 1 0.0000 7 -265.447560271 0.000000000 0.000000 1.307E-11 1 0.0000 8 -265.447560271 0.000000000 0.000000 3.213E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.4475602706 AFTER 8 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 7.65 , TOTAL = 338.4 SECONDS ( 5.6 MIN) WALL CLOCK TIME: STEP = 20.28 , TOTAL = 638.5 SECONDS ( 10.6 MIN) CPU UTILIZATION: STEP = 37.72%, TOTAL = 53.00% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.29 , TOTAL = 338.7 SECONDS ( 5.6 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 638.8 SECONDS ( 10.6 MIN) CPU UTILIZATION: STEP = 100.54%, TOTAL = 53.02% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.34 , TOTAL = 339.0 SECONDS ( 5.7 MIN) WALL CLOCK TIME: STEP = 0.32 , TOTAL = 639.1 SECONDS ( 10.7 MIN) CPU UTILIZATION: STEP = 105.89%, TOTAL = 53.05% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.447695988 -265.447695988 0.000019 5.332E-09 1 0.0000 2 -265.447695993 -0.000000004 0.000008 1.047E-09 1 0.0000 3 -265.447695993 0.000000000 0.000002 5.860E-10 1 0.0000 4 -265.447695993 0.000000000 0.000001 1.186E-10 1 0.0000 5 -265.447695993 0.000000000 0.000000 4.782E-11 1 0.0000 6 -265.447695993 0.000000000 0.000000 6.067E-11 1 0.0000 7 -265.447695993 0.000000000 0.000000 1.258E-11 1 0.0000 8 -265.447695993 0.000000000 0.000000 3.025E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.4476959930 AFTER 8 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 8.62 , TOTAL = 347.6 SECONDS ( 5.8 MIN) WALL CLOCK TIME: STEP = 15.32 , TOTAL = 654.4 SECONDS ( 10.9 MIN) CPU UTILIZATION: STEP = 56.26%, TOTAL = 53.12% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.28 , TOTAL = 347.9 SECONDS ( 5.8 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 654.7 SECONDS ( 10.9 MIN) CPU UTILIZATION: STEP = 97.04%, TOTAL = 53.14% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.29 , TOTAL = 348.2 SECONDS ( 5.8 MIN) WALL CLOCK TIME: STEP = 0.28 , TOTAL = 655.0 SECONDS ( 10.9 MIN) CPU UTILIZATION: STEP = 104.27%, TOTAL = 53.17% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.447445795 -265.447445795 0.000037 2.228E-08 1 0.0000 2 -265.447445812 -0.000000017 0.000018 5.218E-09 1 0.0000 3 -265.447445814 -0.000000002 0.000003 1.537E-09 1 0.0000 4 -265.447445814 0.000000000 0.000002 3.213E-10 1 0.0000 5 -265.447445814 0.000000000 0.000001 2.171E-10 1 0.0000 6 -265.447445814 0.000000000 0.000000 2.133E-10 1 0.0000 7 -265.447445814 0.000000000 0.000000 5.193E-11 1 0.0000 8 -265.447445814 0.000000000 0.000000 3.623E-11 1 0.0000 9 -265.447445814 0.000000000 0.000000 4.947E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.4474458145 AFTER 9 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 8.74 , TOTAL = 357.0 SECONDS ( 5.9 MIN) WALL CLOCK TIME: STEP = 17.50 , TOTAL = 672.5 SECONDS ( 11.2 MIN) CPU UTILIZATION: STEP = 49.93%, TOTAL = 53.08% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.14 , TOTAL = 357.1 SECONDS ( 6.0 MIN) WALL CLOCK TIME: STEP = 0.28 , TOTAL = 672.8 SECONDS ( 11.2 MIN) CPU UTILIZATION: STEP = 49.35%, TOTAL = 53.08% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.17 , TOTAL = 357.3 SECONDS ( 6.0 MIN) WALL CLOCK TIME: STEP = 0.30 , TOTAL = 673.1 SECONDS ( 11.2 MIN) CPU UTILIZATION: STEP = 56.46%, TOTAL = 53.08% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.447467313 -265.447467313 0.000023 6.867E-09 1 0.0000 2 -265.447467317 -0.000000004 0.000009 3.869E-09 1 0.0000 3 -265.447467318 -0.000000001 0.000005 5.454E-10 1 0.0000 4 -265.447467318 0.000000000 0.000002 1.557E-10 1 0.0000 5 -265.447467318 0.000000000 0.000001 8.435E-11 1 0.0000 6 -265.447467318 0.000000000 0.000000 7.703E-11 1 0.0000 7 -265.447467318 0.000000000 0.000000 2.084E-11 1 0.0000 8 -265.447467318 0.000000000 0.000000 8.973E-12 1 0.0000 9 -265.447467318 0.000000000 0.000000 6.149E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.4474673180 AFTER 9 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 9.62 , TOTAL = 366.9 SECONDS ( 6.1 MIN) WALL CLOCK TIME: STEP = 17.91 , TOTAL = 691.0 SECONDS ( 11.5 MIN) CPU UTILIZATION: STEP = 53.70%, TOTAL = 53.10% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.11 , TOTAL = 367.0 SECONDS ( 6.1 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 691.3 SECONDS ( 11.5 MIN) CPU UTILIZATION: STEP = 38.11%, TOTAL = 53.09% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.10 , TOTAL = 367.1 SECONDS ( 6.1 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 691.6 SECONDS ( 11.5 MIN) CPU UTILIZATION: STEP = 34.71%, TOTAL = 53.08% Norm(a2) = 0.1269764477 Norm(b2) = 0.0853567868 Norm(a1) = 0.1175004174 Norm(b1) = 0.0935278098 Alpha(a2,b2) = -0.4273309761 Alpha(a1,b1) = -0.4790550476 Alpha(a1,a2) = 0.9996093653 Alpha(b1,b2) = 0.9971560790 Alpha(a1,b2) = -0.4150531039 Alpha(a2,b1) = -0.4913115607 Lambda 1 = 6.5578079952 Lambda 2 = 2.4469379424 Lambda sc = 2.6563106207 Lambda = 2.6563106207 DELTA ENERGY IS 0.209937318872 NSERCH= 5 ENERGY= -264.9661489 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 HYDROGEN 1.0 0.0392432 0.0094698 0.0000000 2 OXYGEN 8.0 0.0183769 0.0957978 0.0000000 3 CARBON 6.0 -0.2429263 -0.1803789 0.0000000 4 CARBON 6.0 0.1367443 0.1124261 0.0000000 5 CARBON 6.0 0.1257642 0.1479640 0.0000000 6 OXYGEN 8.0 -0.0554289 -0.1882502 0.0000000 7 HYDROGEN 1.0 0.0003502 -0.0038971 0.0000000 8 HYDROGEN 1.0 -0.0136934 0.0080932 0.0000000 9 HYDROGEN 1.0 -0.0084301 -0.0012246 0.0000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 SYM.CRD. 1.8163257 -0.1360941 2 SYM.CRD. -0.2315572 0.0482398 3 SYM.CRD. 0.4181685 -0.0542808 4 SYM.CRD. 0.5944345 -0.0465123 5 SYM.CRD. -2.9445795 0.0530161 6 SYM.CRD. -1.3522618 0.1396147 7 SYM.CRD. 0.0000000 0.0000000 8 SYM.CRD. 0.0000000 0.0000000 9 SYM.CRD. -0.8730405 0.0095418 10 SYM.CRD. 0.0801699 0.0200233 11 SYM.CRD. 0.0000000 0.0000000 12 SYM.CRD. 0.1168948 -0.0239293 13 SYM.CRD. 0.2232116 -0.0830246 14 SYM.CRD. -0.4204956 -0.0554491 15 SYM.CRD. -0.1700340 -0.1195230 16 SYM.CRD. -0.2429699 -0.1572794 17 SYM.CRD. -0.0004472 0.0749473 18 SYM.CRD. 0.0000000 0.0000000 19 SYM.CRD. -0.0759179 0.0076593 20 SYM.CRD. 0.0000000 0.0000000 21 SYM.CRD. 0.0000000 0.0000000 MAXIMUM GRADIENT = 0.1572794 RMS GRADIENT = 0.0703705 HESSIAN UPDATED USING THE BFGS FORMULA RADIUS OF STEP TAKEN= 0.07055 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00005885 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 5 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 6 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 7 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 8 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 9 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 10 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 11 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 12 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 13 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 14 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 15 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 16 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 17 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 18 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 19 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 20 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 21 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 22 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 23 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 24 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 25 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 26 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 27 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 28 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 29 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 30 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 31 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 32 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 33 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 34 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 35 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 36 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 37 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 38 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 39 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 40 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 41 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 42 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 43 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 44 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 45 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 46 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 47 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 48 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 49 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00057164 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00896508 TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.62 , TOTAL = 367.7 SECONDS ( 6.1 MIN) WALL CLOCK TIME: STEP = 1.84 , TOTAL = 693.4 SECONDS ( 11.6 MIN) CPU UTILIZATION: STEP = 33.72%, TOTAL = 53.03% NSERCH= 6 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -0.1011180923 0.0662880814 0.0000000000 OXYGEN 8.0 0.8583685913 -0.2979025568 0.0000000000 CARBON 6.0 0.8365117975 -1.5859968223 0.0000000000 CARBON 6.0 -0.3780759355 -2.3262945705 0.0000000000 CARBON 6.0 -1.7036222087 -1.6144289200 0.0000000000 OXYGEN 8.0 -1.7540620511 -0.3791390089 0.0000000000 HYDROGEN 1.0 1.8026671403 -2.0536396407 0.0000000000 HYDROGEN 1.0 -2.5953266346 -2.2284746858 0.0000000000 HYDROGEN 1.0 -0.3296348933 -3.3983081919 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -0.1011180923 0.0662880814 0.0000000000 OXYGEN 8.0 0.8583685913 -0.2979025568 0.0000000000 CARBON 6.0 0.8365117975 -1.5859968223 0.0000000000 CARBON 6.0 -0.3780759355 -2.3262945705 0.0000000000 CARBON 6.0 -1.7036222087 -1.6144289200 0.0000000000 OXYGEN 8.0 -1.7540620511 -0.3791390089 0.0000000000 HYDROGEN 1.0 1.8026671403 -2.0536396407 0.0000000000 HYDROGEN 1.0 -2.5953266346 -2.2284746858 0.0000000000 HYDROGEN 1.0 -0.3296348933 -3.3983081919 0.0000000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 1 2 1.9393870 1.0262795 2 STRETCH 1 6 3.2350370 1.7119080 3 STRETCH 2 3 2.4344956 1.2882797 4 STRETCH 3 4 2.6879744 1.4224149 5 STRETCH 3 7 2.0283952 1.0733806 6 STRETCH 4 5 2.8432845 1.5046015 7 STRETCH 4 9 2.0278792 1.0731075 8 STRETCH 5 6 2.3363047 1.2363193 9 STRETCH 5 8 2.0459624 1.0826768 10 BEND 1 2 3 1.9165993 109.8130498 11 BEND 1 6 5 1.7932091 102.7433107 12 BEND 2 1 6 2.5156006 144.1332949 13 BEND 2 3 4 2.1351425 122.3346517 14 BEND 2 3 7 2.0046153 114.8559978 15 BEND 3 4 5 2.1013779 120.4000826 16 BEND 3 4 9 2.0730195 118.7752696 17 BEND 4 3 7 2.1434275 122.8093504 18 BEND 4 5 6 2.1044414 120.5756102 19 BEND 4 5 8 2.0457096 117.2105277 20 BEND 5 4 9 2.1087879 120.8246478 21 BEND 6 5 8 2.1330343 122.2138621 22 TORSION 1 2 3 4 0.0000000 0.0000000 23 TORSION 1 6 5 4 0.0000000 0.0000000 24 TORSION 2 1 6 5 0.0000000 0.0000000 25 TORSION 2 3 4 5 0.0000000 0.0000000 26 TORSION 3 2 1 6 0.0000000 0.0000000 27 TORSION 3 4 5 6 0.0000000 0.0000000 28 TORSION 7 3 4 9 0.0000000 0.0000000 29 TORSION 8 5 4 9 0.0000000 0.0000000 30 PLA.BEND 1 2 3 7 0.0000000 0.0000000 31 PLA.BEND 1 6 5 8 0.0000000 0.0000000 32 PLA.BEND 2 3 4 9 0.0000000 0.0000000 33 PLA.BEND 3 4 5 8 0.0000000 0.0000000 34 PLA.BEND 5 4 3 7 0.0000000 0.0000000 35 PLA.BEND 6 5 4 9 0.0000000 0.0000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ HYDROGEN OXYGEN CARBON CARBON 1 HYDROGEN 0.0000000 1.0262795 * 1.8997882 * 2.4085592 * 2 OXYGEN 1.0262795 * 0.0000000 1.2882797 * 2.3755356 * 3 CARBON 1.8997882 * 1.2882797 * 0.0000000 1.4224149 * 4 CARBON 2.4085592 * 2.3755356 * 1.4224149 * 0.0000000 5 CARBON 2.3222466 * 2.8804580 * 2.5402931 * 1.5046015 * 6 OXYGEN 1.7119080 * 2.6136934 * 2.8578976 * 2.3842719 * 7 HYDROGEN 2.8492967 * 1.9935678 * 1.0733806 * 2.1977218 * 8 HYDROGEN 3.3892495 3.9566551 3.4914600 2.2194074 * 9 HYDROGEN 3.4721243 3.3202210 2.1550802 * 1.0731075 * CARBON OXYGEN HYDROGEN HYDROGEN 1 HYDROGEN 2.3222466 * 1.7119080 * 2.8492967 * 3.3892495 2 OXYGEN 2.8804580 * 2.6136934 * 1.9935678 * 3.9566551 3 CARBON 2.5402931 * 2.8578976 * 1.0733806 * 3.4914600 4 CARBON 1.5046015 * 2.3842719 * 2.1977218 * 2.2194074 * 5 CARBON 0.0000000 1.2363193 * 3.5336909 1.0826768 * 6 OXYGEN 1.2363193 * 0.0000000 3.9311926 2.0316911 * 7 HYDROGEN 3.5336909 3.9311926 0.0000000 4.4014675 8 HYDROGEN 1.0826768 * 2.0316911 * 4.4014675 0.0000000 9 HYDROGEN 2.2516808 * 3.3383192 2.5208819 * 2.5498764 * HYDROGEN 1 HYDROGEN 3.4721243 2 OXYGEN 3.3202210 3 CARBON 2.1550802 * 4 CARBON 1.0731075 * 5 CARBON 2.2516808 * 6 OXYGEN 3.3383192 7 HYDROGEN 2.5208819 * 8 HYDROGEN 2.5498764 * 9 HYDROGEN 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.07 , TOTAL = 367.8 SECONDS ( 6.1 MIN) WALL CLOCK TIME: STEP = 0.21 , TOTAL = 693.6 SECONDS ( 11.6 MIN) CPU UTILIZATION: STEP = 33.57%, TOTAL = 53.03% CONDITION NUMBER OF OVERLAP MATRIX IS: 3.17737008E+00 ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.15 , TOTAL = 367.9 SECONDS ( 6.1 MIN) WALL CLOCK TIME: STEP = 0.45 , TOTAL = 694.1 SECONDS ( 11.6 MIN) CPU UTILIZATION: STEP = 32.98%, TOTAL = 53.01% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.447077607 -265.447077607 0.004778 5.688E-05 1 0.0000 2 -265.447256833 -0.000179226 0.001332 1.888E-05 1 0.0000 3 -265.447272890 -0.000016057 0.000675 5.201E-06 1 0.0000 4 -265.447274896 -0.000002006 0.000198 2.692E-06 1 0.0000 5 -265.447275328 -0.000000432 0.000066 5.610E-06 1 0.0000 6 -265.447275462 -0.000000135 0.000031 1.631E-06 1 0.0000 7 -265.447275479 -0.000000017 0.000018 7.309E-07 1 0.0000 8 -265.447275484 -0.000000004 0.000007 1.681E-07 1 0.0000 9 -265.447275485 -0.000000001 0.000003 6.527E-08 1 0.0000 10 -265.447275485 0.000000000 0.000001 5.930E-09 1 0.0000 11 -265.447275485 0.000000000 0.000001 4.996E-10 1 0.0000 12 -265.447275485 0.000000000 0.000000 5.599E-11 1 0.0000 13 -265.447275485 0.000000000 0.000000 1.707E-11 1 0.0000 14 -265.447275485 0.000000000 0.000000 4.468E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.4472754851 AFTER 14 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 15.03 , TOTAL = 383.0 SECONDS ( 6.4 MIN) WALL CLOCK TIME: STEP = 28.50 , TOTAL = 722.6 SECONDS ( 12.0 MIN) CPU UTILIZATION: STEP = 52.74%, TOTAL = 53.00% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.19 , TOTAL = 383.2 SECONDS ( 6.4 MIN) WALL CLOCK TIME: STEP = 0.35 , TOTAL = 722.9 SECONDS ( 12.0 MIN) CPU UTILIZATION: STEP = 54.49%, TOTAL = 53.00% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.16 , TOTAL = 383.3 SECONDS ( 6.4 MIN) WALL CLOCK TIME: STEP = 0.30 , TOTAL = 723.2 SECONDS ( 12.1 MIN) CPU UTILIZATION: STEP = 52.96%, TOTAL = 53.00% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.447409935 -265.447409935 0.000018 5.302E-09 1 0.0000 2 -265.447409939 -0.000000004 0.000008 1.033E-09 1 0.0000 3 -265.447409939 0.000000000 0.000002 5.549E-10 1 0.0000 4 -265.447409939 0.000000000 0.000001 1.025E-10 1 0.0000 5 -265.447409939 0.000000000 0.000000 4.270E-11 1 0.0000 6 -265.447409939 0.000000000 0.000000 5.255E-11 1 0.0000 7 -265.447409939 0.000000000 0.000000 1.081E-11 1 0.0000 8 -265.447409939 0.000000000 0.000000 2.499E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.4474099393 AFTER 8 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 8.33 , TOTAL = 391.6 SECONDS ( 6.5 MIN) WALL CLOCK TIME: STEP = 15.84 , TOTAL = 739.0 SECONDS ( 12.3 MIN) CPU UTILIZATION: STEP = 52.60%, TOTAL = 52.99% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.14 , TOTAL = 391.8 SECONDS ( 6.5 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 739.3 SECONDS ( 12.3 MIN) CPU UTILIZATION: STEP = 48.52%, TOTAL = 52.99% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.16 , TOTAL = 391.9 SECONDS ( 6.5 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 739.6 SECONDS ( 12.3 MIN) CPU UTILIZATION: STEP = 55.42%, TOTAL = 52.99% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.447544197 -265.447544197 0.000018 5.301E-09 1 0.0000 2 -265.447544201 -0.000000004 0.000008 1.032E-09 1 0.0000 3 -265.447544201 0.000000000 0.000002 5.532E-10 1 0.0000 4 -265.447544201 0.000000000 0.000001 1.017E-10 1 0.0000 5 -265.447544201 0.000000000 0.000000 4.207E-11 1 0.0000 6 -265.447544201 0.000000000 0.000000 5.162E-11 1 0.0000 7 -265.447544201 0.000000000 0.000000 1.059E-11 1 0.0000 8 -265.447544201 0.000000000 0.000000 2.408E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.4475442013 AFTER 8 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 8.42 , TOTAL = 400.4 SECONDS ( 6.7 MIN) WALL CLOCK TIME: STEP = 15.90 , TOTAL = 755.5 SECONDS ( 12.6 MIN) CPU UTILIZATION: STEP = 52.94%, TOTAL = 52.99% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.28 , TOTAL = 400.6 SECONDS ( 6.7 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 755.8 SECONDS ( 12.6 MIN) CPU UTILIZATION: STEP = 98.03%, TOTAL = 53.01% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.33 , TOTAL = 401.0 SECONDS ( 6.7 MIN) WALL CLOCK TIME: STEP = 0.32 , TOTAL = 756.1 SECONDS ( 12.6 MIN) CPU UTILIZATION: STEP = 103.08%, TOTAL = 53.03% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.447296148 -265.447296148 0.000037 2.215E-08 1 0.0000 2 -265.447296165 -0.000000017 0.000018 5.247E-09 1 0.0000 3 -265.447296167 -0.000000002 0.000003 1.390E-09 1 0.0000 4 -265.447296167 0.000000000 0.000002 2.502E-10 1 0.0000 5 -265.447296167 0.000000000 0.000001 1.658E-10 1 0.0000 6 -265.447296167 0.000000000 0.000000 1.777E-10 1 0.0000 7 -265.447296167 0.000000000 0.000000 4.068E-11 1 0.0000 8 -265.447296167 0.000000000 0.000000 2.960E-11 1 0.0000 9 -265.447296167 0.000000000 0.000000 4.022E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.4472961675 AFTER 9 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 9.41 , TOTAL = 410.4 SECONDS ( 6.8 MIN) WALL CLOCK TIME: STEP = 17.62 , TOTAL = 773.8 SECONDS ( 12.9 MIN) CPU UTILIZATION: STEP = 53.39%, TOTAL = 53.04% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.16 , TOTAL = 410.5 SECONDS ( 6.8 MIN) WALL CLOCK TIME: STEP = 0.30 , TOTAL = 774.1 SECONDS ( 12.9 MIN) CPU UTILIZATION: STEP = 52.69%, TOTAL = 53.04% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.17 , TOTAL = 410.7 SECONDS ( 6.8 MIN) WALL CLOCK TIME: STEP = 0.32 , TOTAL = 774.4 SECONDS ( 12.9 MIN) CPU UTILIZATION: STEP = 53.11%, TOTAL = 53.04% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.447316886 -265.447316886 0.000023 6.706E-09 1 0.0000 2 -265.447316890 -0.000000004 0.000009 3.683E-09 1 0.0000 3 -265.447316891 -0.000000001 0.000005 5.188E-10 1 0.0000 4 -265.447316891 0.000000000 0.000001 1.453E-10 1 0.0000 5 -265.447316891 0.000000000 0.000001 7.563E-11 1 0.0000 6 -265.447316891 0.000000000 0.000000 6.724E-11 1 0.0000 7 -265.447316891 0.000000000 0.000000 1.726E-11 1 0.0000 8 -265.447316891 0.000000000 0.000000 7.298E-12 1 0.0000 9 -265.447316891 0.000000000 0.000000 5.708E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.4473168915 AFTER 9 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 9.01 , TOTAL = 419.7 SECONDS ( 7.0 MIN) WALL CLOCK TIME: STEP = 19.37 , TOTAL = 793.8 SECONDS ( 13.2 MIN) CPU UTILIZATION: STEP = 46.51%, TOTAL = 52.88% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.12 , TOTAL = 419.8 SECONDS ( 7.0 MIN) WALL CLOCK TIME: STEP = 0.31 , TOTAL = 794.1 SECONDS ( 13.2 MIN) CPU UTILIZATION: STEP = 38.29%, TOTAL = 52.87% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.10 , TOTAL = 419.9 SECONDS ( 7.0 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 794.4 SECONDS ( 13.2 MIN) CPU UTILIZATION: STEP = 34.71%, TOTAL = 52.87% Norm(a2) = 0.1348192515 Norm(b2) = 0.0795518326 Norm(a1) = 0.1269764477 Norm(b1) = 0.0853567868 Alpha(a2,b2) = -0.3595868715 Alpha(a1,b1) = -0.4273309761 Alpha(a1,a2) = 0.9997015911 Alpha(b1,b2) = 0.9970127479 Alpha(a1,b2) = -0.3597190593 Alpha(a2,b1) = -0.4276233595 Lambda 1 = 6.6041761290 Lambda 2 = 2.0968777558 Lambda sc = 2.3466682027 Lambda = 2.3466682027 DELTA ENERGY IS 0.206949136806 NSERCH= 6 ENERGY= -265.0375604 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 HYDROGEN 1.0 0.0321403 0.0109620 0.0000000 2 OXYGEN 8.0 0.0172476 0.0803217 0.0000000 3 CARBON 6.0 -0.2054350 -0.1553461 0.0000000 4 CARBON 6.0 0.1174068 0.0961253 0.0000000 5 CARBON 6.0 0.1069941 0.1272438 0.0000000 6 OXYGEN 8.0 -0.0498748 -0.1618027 0.0000000 7 HYDROGEN 1.0 0.0003433 -0.0032010 0.0000000 8 HYDROGEN 1.0 -0.0116793 0.0068297 0.0000000 9 HYDROGEN 1.0 -0.0071430 -0.0011327 0.0000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 SYM.CRD. 1.8246996 -0.1156065 2 SYM.CRD. -0.2302429 0.0414117 3 SYM.CRD. 0.4203184 -0.0452569 4 SYM.CRD. 0.5847253 -0.0398057 5 SYM.CRD. -2.9408007 0.0432865 6 SYM.CRD. -1.3499486 0.1188331 7 SYM.CRD. 0.0000000 0.0000000 8 SYM.CRD. 0.0000000 0.0000000 9 SYM.CRD. -0.8657354 0.0069489 10 SYM.CRD. 0.0642416 0.0192834 11 SYM.CRD. 0.0000000 0.0000000 12 SYM.CRD. 0.1177291 -0.0220635 13 SYM.CRD. 0.2274008 -0.0721104 14 SYM.CRD. -0.3940367 -0.0467243 15 SYM.CRD. -0.1637656 -0.1025405 16 SYM.CRD. -0.2342591 -0.1338515 17 SYM.CRD. 0.0058799 0.0639599 18 SYM.CRD. 0.0000000 0.0000000 19 SYM.CRD. -0.0711390 0.0074228 20 SYM.CRD. 0.0000000 0.0000000 21 SYM.CRD. 0.0000000 0.0000000 MAXIMUM GRADIENT = 0.1338515 RMS GRADIENT = 0.0599898 HESSIAN UPDATED USING THE BFGS FORMULA RADIUS OF STEP TAKEN= 0.07096 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00005817 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 5 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 6 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 7 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 8 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 9 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 10 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 11 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 12 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00068693 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.01066743 TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.16 , TOTAL = 420.1 SECONDS ( 7.0 MIN) WALL CLOCK TIME: STEP = 0.48 , TOTAL = 794.8 SECONDS ( 13.2 MIN) CPU UTILIZATION: STEP = 33.31%, TOTAL = 52.86% NSERCH= 7 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -0.1228346147 0.0547225665 0.0000000000 OXYGEN 8.0 0.8475550907 -0.2986426523 0.0000000000 CARBON 6.0 0.8395452282 -1.5853386226 0.0000000000 CARBON 6.0 -0.3763937712 -2.3307780970 0.0000000000 CARBON 6.0 -1.7052074904 -1.6138822206 0.0000000000 OXYGEN 8.0 -1.7445273473 -0.3756621854 0.0000000000 HYDROGEN 1.0 1.8079282602 -2.0482825072 0.0000000000 HYDROGEN 1.0 -2.5995387346 -2.2222712017 0.0000000000 HYDROGEN 1.0 -0.3259440693 -3.4026990876 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -0.1228346147 0.0547225665 0.0000000000 OXYGEN 8.0 0.8475550907 -0.2986426523 0.0000000000 CARBON 6.0 0.8395452282 -1.5853386226 0.0000000000 CARBON 6.0 -0.3763937712 -2.3307780970 0.0000000000 CARBON 6.0 -1.7052074904 -1.6138822206 0.0000000000 OXYGEN 8.0 -1.7445273473 -0.3756621854 0.0000000000 HYDROGEN 1.0 1.8079282602 -2.0482825072 0.0000000000 HYDROGEN 1.0 -2.5995387346 -2.2222712017 0.0000000000 HYDROGEN 1.0 -0.3259440693 -3.4026990876 0.0000000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 1 2 1.9515693 1.0327261 2 STRETCH 1 6 3.1706417 1.6778314 3 STRETCH 2 3 2.4315499 1.2867209 4 STRETCH 3 4 2.6952208 1.4262495 5 STRETCH 3 7 2.0283396 1.0733512 6 STRETCH 4 5 2.8532269 1.5098628 7 STRETCH 4 9 2.0278792 1.0731075 8 STRETCH 5 6 2.3410760 1.2388442 9 STRETCH 5 8 2.0440211 1.0816494 10 BEND 1 2 3 1.9137939 109.6523105 11 BEND 1 6 5 1.7984641 103.0444023 12 BEND 2 1 6 2.5329578 145.1277930 13 BEND 2 3 4 2.1269861 121.8673255 14 BEND 2 3 7 2.0105122 115.1938653 15 BEND 3 4 5 2.0968814 120.1424534 16 BEND 3 4 9 2.0737310 118.8160323 17 BEND 4 3 7 2.1456870 122.9388092 18 BEND 4 5 6 2.0972874 120.1657153 19 BEND 4 5 8 2.0494831 117.4267308 20 BEND 5 4 9 2.1125730 121.0415143 21 BEND 6 5 8 2.1364148 122.4075538 22 TORSION 1 2 3 4 0.0000000 0.0000000 23 TORSION 1 6 5 4 0.0000000 0.0000000 24 TORSION 2 1 6 5 0.0000000 0.0000000 25 TORSION 2 3 4 5 0.0000000 0.0000000 26 TORSION 3 2 1 6 0.0000000 0.0000000 27 TORSION 3 4 5 6 0.0000000 0.0000000 28 TORSION 7 3 4 9 0.0000000 0.0000000 29 TORSION 8 5 4 9 0.0000000 0.0000000 30 PLA.BEND 1 2 3 7 0.0000000 0.0000000 31 PLA.BEND 1 6 5 8 0.0000000 0.0000000 32 PLA.BEND 2 3 4 9 0.0000000 0.0000000 33 PLA.BEND 3 4 5 8 0.0000000 0.0000000 34 PLA.BEND 5 4 3 7 0.0000000 0.0000000 35 PLA.BEND 6 5 4 9 0.0000000 0.0000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ HYDROGEN OXYGEN CARBON CARBON 1 HYDROGEN 0.0000000 1.0327261 * 1.9015719 * 2.3989384 * 2 OXYGEN 1.0327261 * 0.0000000 1.2867209 * 2.3722616 * 3 CARBON 1.9015719 * 1.2867209 * 0.0000000 1.4262495 * 4 CARBON 2.3989384 * 2.3722616 * 1.4262495 * 0.0000000 5 CARBON 2.2995969 * 2.8716636 * 2.5449128 * 1.5098628 * 6 OXYGEN 1.6778314 * 2.5932264 * 2.8531996 * 2.3862665 * 7 HYDROGEN 2.8549038 * 1.9958848 * 1.0733512 * 2.2025137 * 8 HYDROGEN 3.3643371 3.9475059 3.4975680 2.2257914 * 9 HYDROGEN 3.4633824 3.3184735 2.1589730 * 1.0731075 * CARBON OXYGEN HYDROGEN HYDROGEN 1 HYDROGEN 2.2995969 * 1.6778314 * 2.8549038 * 3.3643371 2 OXYGEN 2.8716636 * 2.5932264 * 1.9958848 * 3.9475059 3 CARBON 2.5449128 * 2.8531996 * 1.0733512 * 3.4975680 4 CARBON 1.5098628 * 2.3862665 * 2.2025137 * 2.2257914 * 5 CARBON 0.0000000 1.2388442 * 3.5398907 1.0816494 * 6 OXYGEN 1.2388442 * 0.0000000 3.9265251 2.0349470 * 7 HYDROGEN 3.5398907 3.9265251 0.0000000 4.4108998 8 HYDROGEN 1.0816494 * 2.0349470 * 4.4108998 0.0000000 9 HYDROGEN 2.2588124 * 3.3429524 2.5274207 * 2.5617655 * HYDROGEN 1 HYDROGEN 3.4633824 2 OXYGEN 3.3184735 3 CARBON 2.1589730 * 4 CARBON 1.0731075 * 5 CARBON 2.2588124 * 6 OXYGEN 3.3429524 7 HYDROGEN 2.5274207 * 8 HYDROGEN 2.5617655 * 9 HYDROGEN 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.07 , TOTAL = 420.2 SECONDS ( 7.0 MIN) WALL CLOCK TIME: STEP = 0.20 , TOTAL = 795.0 SECONDS ( 13.3 MIN) CPU UTILIZATION: STEP = 35.75%, TOTAL = 52.85% CONDITION NUMBER OF OVERLAP MATRIX IS: 3.17449269E+00 ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.15 , TOTAL = 420.3 SECONDS ( 7.0 MIN) WALL CLOCK TIME: STEP = 0.46 , TOTAL = 795.5 SECONDS ( 13.3 MIN) CPU UTILIZATION: STEP = 32.41%, TOTAL = 52.84% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.446714036 -265.446714036 0.005017 5.779E-05 1 0.0000 2 -265.446893732 -0.000179695 0.001403 1.981E-05 1 0.0000 3 -265.446910175 -0.000016443 0.000709 5.297E-06 1 0.0000 4 -265.446912586 -0.000002411 0.000187 2.940E-06 1 0.0000 5 -265.446913031 -0.000000445 0.000068 6.041E-06 1 0.0000 6 -265.446913176 -0.000000145 0.000033 1.462E-06 1 0.0000 7 -265.446913192 -0.000000016 0.000019 6.825E-07 1 0.0000 8 -265.446913196 -0.000000005 0.000006 1.684E-07 1 0.0000 9 -265.446913198 -0.000000001 0.000003 6.842E-08 1 0.0000 10 -265.446913198 0.000000000 0.000002 5.528E-09 1 0.0000 11 -265.446913198 0.000000000 0.000001 4.476E-10 1 0.0000 12 -265.446913198 0.000000000 0.000000 4.089E-11 1 0.0000 13 -265.446913198 0.000000000 0.000000 1.098E-11 1 0.0000 14 -265.446913198 0.000000000 0.000000 2.123E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.4469131980 AFTER 14 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 13.84 , TOTAL = 434.2 SECONDS ( 7.2 MIN) WALL CLOCK TIME: STEP = 26.92 , TOTAL = 822.4 SECONDS ( 13.7 MIN) CPU UTILIZATION: STEP = 51.41%, TOTAL = 52.79% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.31 , TOTAL = 434.5 SECONDS ( 7.2 MIN) WALL CLOCK TIME: STEP = 0.31 , TOTAL = 822.7 SECONDS ( 13.7 MIN) CPU UTILIZATION: STEP = 98.81%, TOTAL = 52.81% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.34 , TOTAL = 434.8 SECONDS ( 7.2 MIN) WALL CLOCK TIME: STEP = 0.33 , TOTAL = 823.1 SECONDS ( 13.7 MIN) CPU UTILIZATION: STEP = 104.59%, TOTAL = 52.83% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.447046309 -265.447046309 0.000018 5.266E-09 1 0.0000 2 -265.447046313 -0.000000004 0.000008 1.017E-09 1 0.0000 3 -265.447046314 0.000000000 0.000003 5.208E-10 1 0.0000 4 -265.447046314 0.000000000 0.000001 8.673E-11 1 0.0000 5 -265.447046314 0.000000000 0.000000 3.685E-11 1 0.0000 6 -265.447046314 0.000000000 0.000000 4.343E-11 1 0.0000 7 -265.447046314 0.000000000 0.000000 8.790E-12 1 0.0000 8 -265.447046314 0.000000000 0.000000 1.908E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.4470463136 AFTER 8 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 10.15 , TOTAL = 445.0 SECONDS ( 7.4 MIN) WALL CLOCK TIME: STEP = 18.95 , TOTAL = 842.0 SECONDS ( 14.0 MIN) CPU UTILIZATION: STEP = 53.56%, TOTAL = 52.85% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.29 , TOTAL = 445.3 SECONDS ( 7.4 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 842.3 SECONDS ( 14.0 MIN) CPU UTILIZATION: STEP = 100.54%, TOTAL = 52.86% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.33 , TOTAL = 445.6 SECONDS ( 7.4 MIN) WALL CLOCK TIME: STEP = 0.32 , TOTAL = 842.6 SECONDS ( 14.0 MIN) CPU UTILIZATION: STEP = 103.07%, TOTAL = 52.88% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.447179234 -265.447179234 0.000018 5.277E-09 1 0.0000 2 -265.447179239 -0.000000004 0.000008 1.021E-09 1 0.0000 3 -265.447179239 0.000000000 0.000002 5.235E-10 1 0.0000 4 -265.447179239 0.000000000 0.000001 8.717E-11 1 0.0000 5 -265.447179239 0.000000000 0.000000 3.703E-11 1 0.0000 6 -265.447179239 0.000000000 0.000000 4.372E-11 1 0.0000 7 -265.447179239 0.000000000 0.000000 8.848E-12 1 0.0000 8 -265.447179239 0.000000000 0.000000 1.900E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.4471792391 AFTER 8 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 6.15 , TOTAL = 451.7 SECONDS ( 7.5 MIN) WALL CLOCK TIME: STEP = 17.07 , TOTAL = 859.7 SECONDS ( 14.3 MIN) CPU UTILIZATION: STEP = 36.04%, TOTAL = 52.55% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.16 , TOTAL = 451.9 SECONDS ( 7.5 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 860.0 SECONDS ( 14.3 MIN) CPU UTILIZATION: STEP = 55.43%, TOTAL = 52.55% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.17 , TOTAL = 452.1 SECONDS ( 7.5 MIN) WALL CLOCK TIME: STEP = 0.33 , TOTAL = 860.3 SECONDS ( 14.3 MIN) CPU UTILIZATION: STEP = 50.88%, TOTAL = 52.55% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.446933094 -265.446933094 0.000036 2.197E-08 1 0.0000 2 -265.446933110 -0.000000017 0.000018 5.266E-09 1 0.0000 3 -265.446933112 -0.000000002 0.000003 1.253E-09 1 0.0000 4 -265.446933113 0.000000000 0.000002 1.904E-10 1 0.0000 5 -265.446933113 0.000000000 0.000001 1.251E-10 1 0.0000 6 -265.446933113 0.000000000 0.000000 1.429E-10 1 0.0000 7 -265.446933113 0.000000000 0.000000 3.147E-11 1 0.0000 8 -265.446933113 0.000000000 0.000000 2.318E-11 1 0.0000 9 -265.446933113 0.000000000 0.000000 3.271E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.4469331126 AFTER 9 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 9.04 , TOTAL = 461.1 SECONDS ( 7.7 MIN) WALL CLOCK TIME: STEP = 18.49 , TOTAL = 878.8 SECONDS ( 14.6 MIN) CPU UTILIZATION: STEP = 48.90%, TOTAL = 52.47% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.34 , TOTAL = 461.4 SECONDS ( 7.7 MIN) WALL CLOCK TIME: STEP = 0.35 , TOTAL = 879.1 SECONDS ( 14.7 MIN) CPU UTILIZATION: STEP = 97.51%, TOTAL = 52.49% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.34 , TOTAL = 461.8 SECONDS ( 7.7 MIN) WALL CLOCK TIME: STEP = 0.34 , TOTAL = 879.5 SECONDS ( 14.7 MIN) CPU UTILIZATION: STEP = 101.15%, TOTAL = 52.51% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.446953062 -265.446953062 0.000024 6.576E-09 1 0.0000 2 -265.446953067 -0.000000004 0.000009 3.516E-09 1 0.0000 3 -265.446953067 -0.000000001 0.000005 4.970E-10 1 0.0000 4 -265.446953068 0.000000000 0.000001 1.367E-10 1 0.0000 5 -265.446953068 0.000000000 0.000001 6.832E-11 1 0.0000 6 -265.446953068 0.000000000 0.000000 5.873E-11 1 0.0000 7 -265.446953068 0.000000000 0.000000 1.437E-11 1 0.0000 8 -265.446953068 0.000000000 0.000000 5.920E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.4469530676 AFTER 8 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 8.11 , TOTAL = 469.9 SECONDS ( 7.8 MIN) WALL CLOCK TIME: STEP = 15.74 , TOTAL = 895.2 SECONDS ( 14.9 MIN) CPU UTILIZATION: STEP = 51.52%, TOTAL = 52.49% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.19 , TOTAL = 470.1 SECONDS ( 7.8 MIN) WALL CLOCK TIME: STEP = 0.36 , TOTAL = 895.6 SECONDS ( 14.9 MIN) CPU UTILIZATION: STEP = 53.14%, TOTAL = 52.49% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.16 , TOTAL = 470.3 SECONDS ( 7.8 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 895.9 SECONDS ( 14.9 MIN) CPU UTILIZATION: STEP = 54.40%, TOTAL = 52.49% Norm(a2) = 0.1414434833 Norm(b2) = 0.0750878862 Norm(a1) = 0.1348192515 Norm(b1) = 0.0795518326 Alpha(a2,b2) = -0.2860112108 Alpha(a1,b1) = -0.3595868715 Alpha(a1,a2) = 0.9995967867 Alpha(b1,b2) = 0.9971062020 Alpha(a1,b2) = -0.2923701673 Alpha(a2,b1) = -0.3539684118 Lambda 1 = 6.6590880452 Lambda 2 = 1.8054349080 Lambda sc = 2.0781444152 Lambda = 2.0781444152 DELTA ENERGY IS 0.204140398587 NSERCH= 7 ENERGY= -265.0982242 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 HYDROGEN 1.0 0.0258069 0.0120672 0.0000000 2 OXYGEN 8.0 0.0163507 0.0671344 0.0000000 3 CARBON 6.0 -0.1731572 -0.1337620 0.0000000 4 CARBON 6.0 0.1008703 0.0819322 0.0000000 5 CARBON 6.0 0.0903933 0.1095514 0.0000000 6 OXYGEN 8.0 -0.0446914 -0.1390171 0.0000000 7 HYDROGEN 1.0 0.0003595 -0.0026199 0.0000000 8 HYDROGEN 1.0 -0.0099219 0.0057680 0.0000000 9 HYDROGEN 1.0 -0.0060102 -0.0010540 0.0000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 SYM.CRD. 1.8326713 -0.0978012 2 SYM.CRD. -0.2286029 0.0355881 3 SYM.CRD. 0.4225191 -0.0373918 4 SYM.CRD. 0.5748895 -0.0341585 5 SYM.CRD. -2.9369175 0.0348249 6 SYM.CRD. -1.3474317 0.1009774 7 SYM.CRD. 0.0000000 0.0000000 8 SYM.CRD. 0.0000000 0.0000000 9 SYM.CRD. -0.8584172 0.0047860 10 SYM.CRD. 0.0480509 0.0185445 11 SYM.CRD. 0.0000000 0.0000000 12 SYM.CRD. 0.1181755 -0.0204312 13 SYM.CRD. 0.2315765 -0.0626476 14 SYM.CRD. -0.3675779 -0.0391171 15 SYM.CRD. -0.1575173 -0.0880258 16 SYM.CRD. -0.2261025 -0.1135298 17 SYM.CRD. 0.0133915 0.0545939 18 SYM.CRD. 0.0000000 0.0000000 19 SYM.CRD. -0.0661051 0.0072322 20 SYM.CRD. 0.0000000 0.0000000 21 SYM.CRD. 0.0000000 0.0000000 MAXIMUM GRADIENT = 0.1135298 RMS GRADIENT = 0.0510440 HESSIAN UPDATED USING THE BFGS FORMULA RADIUS OF STEP TAKEN= 0.07107 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00005741 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 5 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 6 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 7 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 8 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 9 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 10 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 11 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 12 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 13 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 14 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 15 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 16 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00080245 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.01245333 TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.32 , TOTAL = 470.6 SECONDS ( 7.8 MIN) WALL CLOCK TIME: STEP = 0.64 , TOTAL = 896.5 SECONDS ( 14.9 MIN) CPU UTILIZATION: STEP = 49.65%, TOTAL = 52.49% NSERCH= 8 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -0.1446854044 0.0429944520 0.0000000000 OXYGEN 8.0 0.8369970263 -0.2994026570 0.0000000000 CARBON 6.0 0.8421400594 -1.5847951071 0.0000000000 CARBON 6.0 -0.3743080870 -2.3349630596 0.0000000000 CARBON 6.0 -1.7069106268 -1.6133540488 0.0000000000 OXYGEN 8.0 -1.7350987651 -0.3722672110 0.0000000000 HYDROGEN 1.0 1.8126264867 -2.0433027945 0.0000000000 HYDROGEN 1.0 -2.6037834778 -2.2161573563 0.0000000000 HYDROGEN 1.0 -0.3220722085 -3.4068141654 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -0.1446854044 0.0429944520 0.0000000000 OXYGEN 8.0 0.8369970263 -0.2994026570 0.0000000000 CARBON 6.0 0.8421400594 -1.5847951071 0.0000000000 CARBON 6.0 -0.3743080870 -2.3349630596 0.0000000000 CARBON 6.0 -1.7069106268 -1.6133540488 0.0000000000 OXYGEN 8.0 -1.7350987651 -0.3722672110 0.0000000000 HYDROGEN 1.0 1.8126264867 -2.0433027945 0.0000000000 HYDROGEN 1.0 -2.6037834778 -2.2161573563 0.0000000000 HYDROGEN 1.0 -0.3220722085 -3.4068141654 0.0000000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 1 2 1.9647118 1.0396808 2 STRETCH 1 6 3.1062042 1.6437326 3 STRETCH 2 3 2.4290590 1.2854027 4 STRETCH 3 4 2.7007206 1.4291599 5 STRETCH 3 7 2.0283312 1.0733467 6 STRETCH 4 5 2.8637606 1.5154369 7 STRETCH 4 9 2.0279088 1.0731232 8 STRETCH 5 6 2.3459189 1.2414069 9 STRETCH 5 8 2.0420872 1.0806261 10 BEND 1 2 3 1.9103904 109.4573048 11 BEND 1 6 5 1.8034887 103.3322901 12 BEND 2 1 6 2.5505988 146.1385477 13 BEND 2 3 4 2.1193944 121.4323546 14 BEND 2 3 7 2.0161643 115.5177059 15 BEND 3 4 5 2.0926968 119.9026958 16 BEND 3 4 9 2.0746998 118.8715414 17 BEND 4 3 7 2.1476266 123.0499395 18 BEND 4 5 6 2.0898015 119.7368070 19 BEND 4 5 8 2.0535297 117.6585869 20 BEND 5 4 9 2.1157887 121.2257629 21 BEND 6 5 8 2.1398541 122.6046061 22 TORSION 1 2 3 4 0.0000000 0.0000000 23 TORSION 1 6 5 4 0.0000000 0.0000000 24 TORSION 2 1 6 5 0.0000000 0.0000000 25 TORSION 2 3 4 5 0.0000000 0.0000000 26 TORSION 3 2 1 6 0.0000000 0.0000000 27 TORSION 3 4 5 6 0.0000000 0.0000000 28 TORSION 7 3 4 9 0.0000000 0.0000009 29 TORSION 8 5 4 9 0.0000000 0.0000000 30 PLA.BEND 1 2 3 7 0.0000000 0.0000000 31 PLA.BEND 1 6 5 8 0.0000000 0.0000000 32 PLA.BEND 2 3 4 9 0.0000000 0.0000000 33 PLA.BEND 3 4 5 8 0.0000000 0.0000000 34 PLA.BEND 5 4 3 7 0.0000000 0.0000000 35 PLA.BEND 6 5 4 9 0.0000000 0.0000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ HYDROGEN OXYGEN CARBON CARBON 1 HYDROGEN 0.0000000 1.0396808 * 1.9035554 * 2.3890183 * 2 OXYGEN 1.0396808 * 0.0000000 1.2854027 * 2.3687056 * 3 CARBON 1.9035554 * 1.2854027 * 0.0000000 1.4291599 * 4 CARBON 2.3890183 * 2.3687056 * 1.4291599 * 0.0000000 5 CARBON 2.2768483 * 2.8632035 * 2.5492107 * 1.5154369 * 6 OXYGEN 1.6437326 * 2.5731277 * 2.8482247 * 2.3882894 * 7 HYDROGEN 2.8607177 * 1.9982594 * 1.0733467 * 2.2062975 * 8 HYDROGEN 3.3393009 3.9386443 3.5032852 2.2326386 * 9 HYDROGEN 3.4543662 3.3165415 2.1622081 * 1.0731232 * CARBON OXYGEN HYDROGEN HYDROGEN 1 HYDROGEN 2.2768483 * 1.6437326 * 2.8607177 * 3.3393009 2 OXYGEN 2.8632035 * 2.5731277 * 1.9982594 * 3.9386443 3 CARBON 2.5492107 * 2.8482247 * 1.0733467 * 3.5032852 4 CARBON 1.5154369 * 2.3882894 * 2.2062975 * 2.2326386 * 5 CARBON 0.0000000 1.2414069 * 3.5457013 1.0806261 * 6 OXYGEN 1.2414069 * 0.0000000 3.9215704 2.0382699 * 7 HYDROGEN 3.5457013 3.9215704 0.0000000 4.4197914 8 HYDROGEN 1.0806261 * 2.0382699 * 4.4197914 0.0000000 9 HYDROGEN 2.2658942 * 3.3474049 2.5330025 * 2.5736880 * HYDROGEN 1 HYDROGEN 3.4543662 2 OXYGEN 3.3165415 3 CARBON 2.1622081 * 4 CARBON 1.0731232 * 5 CARBON 2.2658942 * 6 OXYGEN 3.3474049 7 HYDROGEN 2.5330025 * 8 HYDROGEN 2.5736880 * 9 HYDROGEN 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.10 , TOTAL = 470.7 SECONDS ( 7.8 MIN) WALL CLOCK TIME: STEP = 0.21 , TOTAL = 896.7 SECONDS ( 14.9 MIN) CPU UTILIZATION: STEP = 47.94%, TOTAL = 52.49% CONDITION NUMBER OF OVERLAP MATRIX IS: 3.17218256E+00 ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.25 , TOTAL = 470.9 SECONDS ( 7.8 MIN) WALL CLOCK TIME: STEP = 0.48 , TOTAL = 897.2 SECONDS ( 15.0 MIN) CPU UTILIZATION: STEP = 51.56%, TOTAL = 52.49% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.446137855 -265.446137855 0.005259 6.004E-05 1 0.0000 2 -265.446320596 -0.000182742 0.001485 2.109E-05 1 0.0000 3 -265.446337696 -0.000017100 0.000786 5.437E-06 1 0.0000 4 -265.446340568 -0.000002872 0.000185 3.306E-06 1 0.0000 5 -265.446341038 -0.000000470 0.000072 6.574E-06 1 0.0000 6 -265.446341194 -0.000000156 0.000032 1.298E-06 1 0.0000 7 -265.446341210 -0.000000016 0.000020 6.230E-07 1 0.0000 8 -265.446341215 -0.000000005 0.000006 1.923E-07 1 0.0000 9 -265.446341216 -0.000000001 0.000003 6.521E-08 1 0.0000 10 -265.446341216 0.000000000 0.000002 5.922E-09 1 0.0000 11 -265.446341216 0.000000000 0.000001 3.362E-10 1 0.0000 12 -265.446341216 0.000000000 0.000000 3.688E-11 1 0.0000 13 -265.446341216 0.000000000 0.000000 7.252E-12 1 0.0000 14 -265.446341216 0.000000000 0.000000 1.151E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.4463412163 AFTER 14 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 13.71 , TOTAL = 484.6 SECONDS ( 8.1 MIN) WALL CLOCK TIME: STEP = 27.97 , TOTAL = 925.2 SECONDS ( 15.4 MIN) CPU UTILIZATION: STEP = 49.01%, TOTAL = 52.38% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.15 , TOTAL = 484.8 SECONDS ( 8.1 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 925.5 SECONDS ( 15.4 MIN) CPU UTILIZATION: STEP = 52.00%, TOTAL = 52.38% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.17 , TOTAL = 484.9 SECONDS ( 8.1 MIN) WALL CLOCK TIME: STEP = 0.32 , TOTAL = 925.8 SECONDS ( 15.4 MIN) CPU UTILIZATION: STEP = 53.11%, TOTAL = 52.38% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.446473064 -265.446473064 0.000018 5.233E-09 1 0.0000 2 -265.446473068 -0.000000004 0.000008 1.004E-09 1 0.0000 3 -265.446473069 0.000000000 0.000003 4.891E-10 1 0.0000 4 -265.446473069 0.000000000 0.000001 7.307E-11 1 0.0000 5 -265.446473069 0.000000000 0.000000 3.164E-11 1 0.0000 6 -265.446473069 0.000000000 0.000000 3.555E-11 1 0.0000 7 -265.446473069 0.000000000 0.000000 7.052E-12 1 0.0000 8 -265.446473069 0.000000000 0.000000 1.430E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.4464730689 AFTER 8 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 6.65 , TOTAL = 491.6 SECONDS ( 8.2 MIN) WALL CLOCK TIME: STEP = 16.47 , TOTAL = 942.3 SECONDS ( 15.7 MIN) CPU UTILIZATION: STEP = 40.37%, TOTAL = 52.17% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.12 , TOTAL = 491.7 SECONDS ( 8.2 MIN) WALL CLOCK TIME: STEP = 0.35 , TOTAL = 942.6 SECONDS ( 15.7 MIN) CPU UTILIZATION: STEP = 34.42%, TOTAL = 52.17% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.13 , TOTAL = 491.8 SECONDS ( 8.2 MIN) WALL CLOCK TIME: STEP = 0.36 , TOTAL = 943.0 SECONDS ( 15.7 MIN) CPU UTILIZATION: STEP = 36.51%, TOTAL = 52.16% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.446604729 -265.446604729 0.000018 5.260E-09 1 0.0000 2 -265.446604733 -0.000000004 0.000008 1.014E-09 1 0.0000 3 -265.446604733 0.000000000 0.000003 4.966E-10 1 0.0000 4 -265.446604733 0.000000000 0.000001 7.468E-11 1 0.0000 5 -265.446604733 0.000000000 0.000000 3.261E-11 1 0.0000 6 -265.446604733 0.000000000 0.000000 3.691E-11 1 0.0000 7 -265.446604733 0.000000000 0.000000 7.363E-12 1 0.0000 8 -265.446604733 0.000000000 0.000000 1.487E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.4466047333 AFTER 8 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 8.72 , TOTAL = 500.6 SECONDS ( 8.3 MIN) WALL CLOCK TIME: STEP = 16.05 , TOTAL = 959.0 SECONDS ( 16.0 MIN) CPU UTILIZATION: STEP = 54.32%, TOTAL = 52.20% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.35 , TOTAL = 500.9 SECONDS ( 8.3 MIN) WALL CLOCK TIME: STEP = 0.35 , TOTAL = 959.4 SECONDS ( 16.0 MIN) CPU UTILIZATION: STEP = 100.62%, TOTAL = 52.21% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.34 , TOTAL = 501.3 SECONDS ( 8.4 MIN) WALL CLOCK TIME: STEP = 0.33 , TOTAL = 959.7 SECONDS ( 16.0 MIN) CPU UTILIZATION: STEP = 103.94%, TOTAL = 52.23% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.446360338 -265.446360338 0.000035 2.174E-08 1 0.0000 2 -265.446360354 -0.000000017 0.000018 5.280E-09 1 0.0000 3 -265.446360356 -0.000000002 0.000003 1.127E-09 1 0.0000 4 -265.446360357 0.000000000 0.000002 1.412E-10 1 0.0000 5 -265.446360357 0.000000000 0.000001 9.285E-11 1 0.0000 6 -265.446360357 0.000000000 0.000000 1.106E-10 1 0.0000 7 -265.446360357 0.000000000 0.000000 2.390E-11 1 0.0000 8 -265.446360357 0.000000000 0.000000 1.736E-11 1 0.0000 9 -265.446360357 0.000000000 0.000000 2.739E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.4463603567 AFTER 9 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 9.59 , TOTAL = 510.8 SECONDS ( 8.5 MIN) WALL CLOCK TIME: STEP = 18.82 , TOTAL = 978.5 SECONDS ( 16.3 MIN) CPU UTILIZATION: STEP = 50.95%, TOTAL = 52.21% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.29 , TOTAL = 511.1 SECONDS ( 8.5 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 978.8 SECONDS ( 16.3 MIN) CPU UTILIZATION: STEP = 100.92%, TOTAL = 52.22% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.29 , TOTAL = 511.4 SECONDS ( 8.5 MIN) WALL CLOCK TIME: STEP = 0.28 , TOTAL = 979.1 SECONDS ( 16.3 MIN) CPU UTILIZATION: STEP = 103.91%, TOTAL = 52.24% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.446379531 -265.446379531 0.000024 6.470E-09 1 0.0000 2 -265.446379535 -0.000000004 0.000009 3.364E-09 1 0.0000 3 -265.446379536 -0.000000001 0.000005 4.790E-10 1 0.0000 4 -265.446379536 0.000000000 0.000001 1.296E-10 1 0.0000 5 -265.446379536 0.000000000 0.000001 6.235E-11 1 0.0000 6 -265.446379536 0.000000000 0.000000 5.137E-11 1 0.0000 7 -265.446379536 0.000000000 0.000000 1.204E-11 1 0.0000 8 -265.446379536 0.000000000 0.000000 4.788E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.4463795362 AFTER 8 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 7.15 , TOTAL = 518.6 SECONDS ( 8.6 MIN) WALL CLOCK TIME: STEP = 15.31 , TOTAL = 994.4 SECONDS ( 16.6 MIN) CPU UTILIZATION: STEP = 46.70%, TOTAL = 52.15% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.15 , TOTAL = 518.7 SECONDS ( 8.6 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 994.7 SECONDS ( 16.6 MIN) CPU UTILIZATION: STEP = 52.33%, TOTAL = 52.15% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.16 , TOTAL = 518.9 SECONDS ( 8.6 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 995.0 SECONDS ( 16.6 MIN) CPU UTILIZATION: STEP = 55.54%, TOTAL = 52.15% Norm(a2) = 0.1473116513 Norm(b2) = 0.0716021820 Norm(a1) = 0.1414434833 Norm(b1) = 0.0750878862 Alpha(a2,b2) = -0.2060904062 Alpha(a1,b1) = -0.2860112108 Alpha(a1,a2) = 0.9994682279 Alpha(b1,b2) = 0.9970404555 Alpha(a1,b2) = -0.2177120418 Alpha(a2,b1) = -0.2753691721 Lambda 1 = 6.7236375206 Lambda 2 = 1.5834712261 Lambda sc = 1.8531509985 Lambda = 1.8531509985 DELTA ENERGY IS 0.201423890334 NSERCH= 8 ENERGY= -265.1482896 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 HYDROGEN 1.0 0.0203505 0.0128475 0.0000000 2 OXYGEN 8.0 0.0156646 0.0562029 0.0000000 3 CARBON 6.0 -0.1460039 -0.1156524 0.0000000 4 CARBON 6.0 0.0871180 0.0699024 0.0000000 5 CARBON 6.0 0.0760222 0.0946959 0.0000000 6 OXYGEN 8.0 -0.0400528 -0.1197433 0.0000000 7 HYDROGEN 1.0 0.0003669 -0.0021351 0.0000000 8 HYDROGEN 1.0 -0.0084281 0.0048769 0.0000000 9 HYDROGEN 1.0 -0.0050373 -0.0009948 0.0000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 SYM.CRD. 1.8403022 -0.0827024 2 SYM.CRD. -0.2266108 0.0307660 3 SYM.CRD. 0.4248164 -0.0307095 4 SYM.CRD. 0.5650888 -0.0294670 5 SYM.CRD. -2.9331215 0.0275917 6 SYM.CRD. -1.3448921 0.0859010 7 SYM.CRD. 0.0000000 0.0000000 8 SYM.CRD. 0.0000000 0.0000000 9 SYM.CRD. -0.8513073 0.0030164 10 SYM.CRD. 0.0318595 0.0178435 11 SYM.CRD. 0.0000000 0.0000000 12 SYM.CRD. 0.1181614 -0.0190662 13 SYM.CRD. 0.2356993 -0.0545857 14 SYM.CRD. -0.3411190 -0.0326820 15 SYM.CRD. -0.1512276 -0.0758955 16 SYM.CRD. -0.2183438 -0.0963018 17 SYM.CRD. 0.0218671 0.0468464 18 SYM.CRD. 0.0000000 0.0000000 19 SYM.CRD. -0.0607360 0.0070628 20 SYM.CRD. 0.0000000 0.0000000 21 SYM.CRD. 0.0000000 0.0000000 MAXIMUM GRADIENT = 0.0963018 RMS GRADIENT = 0.0435099 HESSIAN UPDATED USING THE BFGS FORMULA RADIUS OF STEP TAKEN= 0.07112 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00005660 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00091783 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.01427152 TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.04 , TOTAL = 518.9 SECONDS ( 8.6 MIN) WALL CLOCK TIME: STEP = 0.10 , TOTAL = 995.1 SECONDS ( 16.6 MIN) CPU UTILIZATION: STEP = 38.75%, TOTAL = 52.15% NSERCH= 9 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -0.1666273334 0.0312081858 0.0000000000 OXYGEN 8.0 0.8267237353 -0.3001952082 0.0000000000 CARBON 6.0 0.8443751691 -1.5842986488 0.0000000000 CARBON 6.0 -0.3718924638 -2.3389071790 0.0000000000 CARBON 6.0 -1.7087639754 -1.6128399174 0.0000000000 OXYGEN 8.0 -1.7257919621 -0.3689604970 0.0000000000 HYDROGEN 1.0 1.8168337819 -2.0386340507 0.0000000000 HYDROGEN 1.0 -2.6080794744 -2.2101305771 0.0000000000 HYDROGEN 1.0 -0.3180106919 -3.4106959622 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -0.1666273334 0.0312081858 0.0000000000 OXYGEN 8.0 0.8267237353 -0.3001952082 0.0000000000 CARBON 6.0 0.8443751691 -1.5842986488 0.0000000000 CARBON 6.0 -0.3718924638 -2.3389071790 0.0000000000 CARBON 6.0 -1.7087639754 -1.6128399174 0.0000000000 OXYGEN 8.0 -1.7257919621 -0.3689604970 0.0000000000 HYDROGEN 1.0 1.8168337819 -2.0386340507 0.0000000000 HYDROGEN 1.0 -2.6080794744 -2.2101305771 0.0000000000 HYDROGEN 1.0 -0.3180106919 -3.4106959622 0.0000000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 1 2 1.9788730 1.0471746 2 STRETCH 1 6 3.0418891 1.6096985 3 STRETCH 2 3 2.4268329 1.2842248 4 STRETCH 3 4 2.7048449 1.4313424 5 STRETCH 3 7 2.0283516 1.0733575 6 STRETCH 4 5 2.8748684 1.5213149 7 STRETCH 4 9 2.0279449 1.0731423 8 STRETCH 5 6 2.3508115 1.2439960 9 STRETCH 5 8 2.0401380 1.0795946 10 BEND 1 2 3 1.9065516 109.2373582 11 BEND 1 6 5 1.8083409 103.6102989 12 BEND 2 1 6 2.5683496 147.1555907 13 BEND 2 3 4 2.1123571 121.0291474 14 BEND 2 3 7 2.0216089 115.8296586 15 BEND 3 4 5 2.0887492 119.6765143 16 BEND 3 4 9 2.0758719 118.9386986 17 BEND 4 3 7 2.1492193 123.1411940 18 BEND 4 5 6 2.0820223 119.2910905 19 BEND 4 5 8 2.0577891 117.9026277 20 BEND 5 4 9 2.1185642 121.3847871 21 BEND 6 5 8 2.1433740 122.8062818 22 TORSION 1 2 3 4 0.0000000 0.0000000 23 TORSION 1 6 5 4 0.0000000 0.0000000 24 TORSION 2 1 6 5 0.0000000 0.0000000 25 TORSION 2 3 4 5 0.0000000 0.0000000 26 TORSION 3 2 1 6 0.0000000 0.0000000 27 TORSION 3 4 5 6 0.0000000 0.0000000 28 TORSION 7 3 4 9 0.0000000 0.0000009 29 TORSION 8 5 4 9 0.0000000 0.0000000 30 PLA.BEND 1 2 3 7 0.0000000 0.0000000 31 PLA.BEND 1 6 5 8 0.0000000 0.0000000 32 PLA.BEND 2 3 4 9 0.0000000 0.0000000 33 PLA.BEND 3 4 5 8 0.0000000 0.0000000 34 PLA.BEND 5 4 3 7 0.0000000 0.0000000 35 PLA.BEND 6 5 4 9 0.0000000 0.0000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ HYDROGEN OXYGEN CARBON CARBON 1 HYDROGEN 0.0000000 1.0471746 * 1.9057776 * 2.3789873 * 2 OXYGEN 1.0471746 * 0.0000000 1.2842248 * 2.3649582 * 3 CARBON 1.9057776 * 1.2842248 * 0.0000000 1.4313424 * 4 CARBON 2.3789873 * 2.3649582 * 1.4313424 * 0.0000000 5 CARBON 2.2541250 * 2.8551242 * 2.5532987 * 1.5213149 * 6 OXYGEN 1.6096985 * 2.5534418 * 2.8430276 * 2.3903418 * 7 HYDROGEN 2.8667691 * 2.0006218 * 1.0733575 * 2.2092276 * 8 HYDROGEN 3.3142553 3.9301051 3.5087189 2.2398919 * 9 HYDROGEN 3.4452316 3.3144580 2.1649176 * 1.0731423 * CARBON OXYGEN HYDROGEN HYDROGEN 1 HYDROGEN 2.2541250 * 1.6096985 * 2.8667691 * 3.3142553 2 OXYGEN 2.8551242 * 2.5534418 * 2.0006218 * 3.9301051 3 CARBON 2.5532987 * 2.8430276 * 1.0733575 * 3.5087189 4 CARBON 1.5213149 * 2.3903418 * 2.2092276 * 2.2398919 * 5 CARBON 0.0000000 1.2439960 * 3.5512167 1.0795946 * 6 OXYGEN 1.2439960 * 0.0000000 3.9163768 2.0416509 * 7 HYDROGEN 3.5512167 3.9163768 0.0000000 4.4282354 8 HYDROGEN 1.0795946 * 2.0416509 * 4.4282354 0.0000000 9 HYDROGEN 2.2729895 * 3.3517164 2.5377381 * 2.5856860 * HYDROGEN 1 HYDROGEN 3.4452316 2 OXYGEN 3.3144580 3 CARBON 2.1649176 * 4 CARBON 1.0731423 * 5 CARBON 2.2729895 * 6 OXYGEN 3.3517164 7 HYDROGEN 2.5377381 * 8 HYDROGEN 2.5856860 * 9 HYDROGEN 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.15 , TOTAL = 519.1 SECONDS ( 8.7 MIN) WALL CLOCK TIME: STEP = 0.27 , TOTAL = 995.3 SECONDS ( 16.6 MIN) CPU UTILIZATION: STEP = 54.78%, TOTAL = 52.15% CONDITION NUMBER OF OVERLAP MATRIX IS: 3.17027018E+00 ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.25 , TOTAL = 519.3 SECONDS ( 8.7 MIN) WALL CLOCK TIME: STEP = 0.53 , TOTAL = 995.9 SECONDS ( 16.6 MIN) CPU UTILIZATION: STEP = 47.45%, TOTAL = 52.15% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.445363720 -265.445363720 0.005485 6.320E-05 1 0.0000 2 -265.445551839 -0.000188119 0.001567 2.257E-05 1 0.0000 3 -265.445569888 -0.000018049 0.000842 5.620E-06 1 0.0000 4 -265.445573236 -0.000003348 0.000197 3.697E-06 1 0.0000 5 -265.445573743 -0.000000507 0.000075 7.006E-06 1 0.0000 6 -265.445573912 -0.000000169 0.000032 1.172E-06 1 0.0000 7 -265.445573927 -0.000000016 0.000020 5.679E-07 1 0.0000 8 -265.445573932 -0.000000005 0.000006 2.228E-07 1 0.0000 9 -265.445573934 -0.000000001 0.000002 6.018E-08 1 0.0000 10 -265.445573934 0.000000000 0.000002 6.900E-09 1 0.0000 11 -265.445573934 0.000000000 0.000001 2.643E-10 1 0.0000 12 -265.445573934 0.000000000 0.000000 3.780E-11 1 0.0000 13 -265.445573934 0.000000000 0.000000 5.935E-12 1 0.0000 14 -265.445573934 0.000000000 0.000000 1.036E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.4455739340 AFTER 14 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 13.82 , TOTAL = 533.1 SECONDS ( 8.9 MIN) WALL CLOCK TIME: STEP = 27.05 , TOTAL = 1022.9 SECONDS ( 17.0 MIN) CPU UTILIZATION: STEP = 51.10%, TOTAL = 52.12% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.28 , TOTAL = 533.4 SECONDS ( 8.9 MIN) WALL CLOCK TIME: STEP = 0.28 , TOTAL = 1023.2 SECONDS ( 17.1 MIN) CPU UTILIZATION: STEP = 100.88%, TOTAL = 52.13% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.29 , TOTAL = 533.7 SECONDS ( 8.9 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 1023.5 SECONDS ( 17.1 MIN) CPU UTILIZATION: STEP = 100.67%, TOTAL = 52.15% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.445704569 -265.445704569 0.000018 5.206E-09 1 0.0000 2 -265.445704573 -0.000000004 0.000008 9.951E-10 1 0.0000 3 -265.445704574 0.000000000 0.000003 4.602E-10 1 0.0000 4 -265.445704574 0.000000000 0.000001 6.138E-11 1 0.0000 5 -265.445704574 0.000000000 0.000000 2.710E-11 1 0.0000 6 -265.445704574 0.000000000 0.000000 2.890E-11 1 0.0000 7 -265.445704574 0.000000000 0.000000 5.620E-12 1 0.0000 8 -265.445704574 0.000000000 0.000000 1.052E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.4457045738 AFTER 8 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 8.61 , TOTAL = 542.3 SECONDS ( 9.0 MIN) WALL CLOCK TIME: STEP = 15.42 , TOTAL = 1038.9 SECONDS ( 17.3 MIN) CPU UTILIZATION: STEP = 55.83%, TOTAL = 52.20% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.30 , TOTAL = 542.6 SECONDS ( 9.0 MIN) WALL CLOCK TIME: STEP = 0.31 , TOTAL = 1039.2 SECONDS ( 17.3 MIN) CPU UTILIZATION: STEP = 98.17%, TOTAL = 52.22% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.33 , TOTAL = 543.0 SECONDS ( 9.0 MIN) WALL CLOCK TIME: STEP = 0.32 , TOTAL = 1039.5 SECONDS ( 17.3 MIN) CPU UTILIZATION: STEP = 103.10%, TOTAL = 52.23% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.445835023 -265.445835023 0.000018 5.250E-09 1 0.0000 2 -265.445835027 -0.000000004 0.000008 1.013E-09 1 0.0000 3 -265.445835027 0.000000000 0.000003 4.730E-10 1 0.0000 4 -265.445835027 0.000000000 0.000001 6.411E-11 1 0.0000 5 -265.445835027 0.000000000 0.000000 2.885E-11 1 0.0000 6 -265.445835027 0.000000000 0.000000 3.123E-11 1 0.0000 7 -265.445835027 0.000000000 0.000000 6.147E-12 1 0.0000 8 -265.445835027 0.000000000 0.000000 1.164E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.4458350271 AFTER 8 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 9.11 , TOTAL = 552.1 SECONDS ( 9.2 MIN) WALL CLOCK TIME: STEP = 16.13 , TOTAL = 1055.7 SECONDS ( 17.6 MIN) CPU UTILIZATION: STEP = 56.47%, TOTAL = 52.30% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.32 , TOTAL = 552.4 SECONDS ( 9.2 MIN) WALL CLOCK TIME: STEP = 0.32 , TOTAL = 1056.0 SECONDS ( 17.6 MIN) CPU UTILIZATION: STEP = 99.48%, TOTAL = 52.31% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.33 , TOTAL = 552.7 SECONDS ( 9.2 MIN) WALL CLOCK TIME: STEP = 0.32 , TOTAL = 1056.3 SECONDS ( 17.6 MIN) CPU UTILIZATION: STEP = 103.10%, TOTAL = 52.33% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.445592267 -265.445592267 0.000034 2.149E-08 1 0.0000 2 -265.445592283 -0.000000016 0.000018 5.292E-09 1 0.0000 3 -265.445592285 -0.000000002 0.000004 1.014E-09 1 0.0000 4 -265.445592285 0.000000000 0.000002 1.026E-10 1 0.0000 5 -265.445592285 0.000000000 0.000001 6.769E-11 1 0.0000 6 -265.445592285 0.000000000 0.000000 8.227E-11 1 0.0000 7 -265.445592285 0.000000000 0.000000 1.772E-11 1 0.0000 8 -265.445592285 0.000000000 0.000000 1.242E-11 1 0.0000 9 -265.445592285 0.000000000 0.000000 2.338E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.4455922854 AFTER 9 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 8.13 , TOTAL = 560.9 SECONDS ( 9.3 MIN) WALL CLOCK TIME: STEP = 18.01 , TOTAL = 1074.3 SECONDS ( 17.9 MIN) CPU UTILIZATION: STEP = 45.15%, TOTAL = 52.21% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.10 , TOTAL = 560.9 SECONDS ( 9.3 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 1074.6 SECONDS ( 17.9 MIN) CPU UTILIZATION: STEP = 34.64%, TOTAL = 52.20% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.11 , TOTAL = 561.1 SECONDS ( 9.4 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 1074.9 SECONDS ( 17.9 MIN) CPU UTILIZATION: STEP = 38.18%, TOTAL = 52.20% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.445610669 -265.445610669 0.000025 6.384E-09 1 0.0000 2 -265.445610674 -0.000000004 0.000008 3.222E-09 1 0.0000 3 -265.445610674 -0.000000001 0.000005 4.635E-10 1 0.0000 4 -265.445610674 0.000000000 0.000001 1.238E-10 1 0.0000 5 -265.445610674 0.000000000 0.000001 5.767E-11 1 0.0000 6 -265.445610674 0.000000000 0.000000 4.509E-11 1 0.0000 7 -265.445610674 0.000000000 0.000000 1.018E-11 1 0.0000 8 -265.445610674 0.000000000 0.000000 3.872E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.4456106744 AFTER 8 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 7.77 , TOTAL = 568.8 SECONDS ( 9.5 MIN) WALL CLOCK TIME: STEP = 17.00 , TOTAL = 1091.9 SECONDS ( 18.2 MIN) CPU UTILIZATION: STEP = 45.71%, TOTAL = 52.10% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.36 , TOTAL = 569.2 SECONDS ( 9.5 MIN) WALL CLOCK TIME: STEP = 0.35 , TOTAL = 1092.2 SECONDS ( 18.2 MIN) CPU UTILIZATION: STEP = 103.02%, TOTAL = 52.11% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.39 , TOTAL = 569.6 SECONDS ( 9.5 MIN) WALL CLOCK TIME: STEP = 0.38 , TOTAL = 1092.6 SECONDS ( 18.2 MIN) CPU UTILIZATION: STEP = 102.88%, TOTAL = 52.13% Norm(a2) = 0.1525964639 Norm(b2) = 0.0688556097 Norm(a1) = 0.1473116513 Norm(b1) = 0.0716021820 Alpha(a2,b2) = -0.1218146122 Alpha(a1,b1) = -0.2060904062 Alpha(a1,a2) = 0.9993483437 Alpha(b1,b2) = 0.9969866343 Alpha(a1,b2) = -0.1375293394 Alpha(a2,b1) = -0.1915180983 Lambda 1 = 6.7979647358 Lambda 2 = 1.4192391846 Lambda sc = 1.6654583359 Lambda = 1.6654583359 DELTA ENERGY IS 0.198754457103 NSERCH= 9 ENERGY= -265.1894903 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 HYDROGEN 1.0 0.0157307 0.0133448 0.0000000 2 OXYGEN 8.0 0.0150702 0.0471563 0.0000000 3 CARBON 6.0 -0.1231974 -0.1004906 0.0000000 4 CARBON 6.0 0.0757720 0.0597481 0.0000000 5 CARBON 6.0 0.0634928 0.0821876 0.0000000 6 OXYGEN 8.0 -0.0358941 -0.1034097 0.0000000 7 HYDROGEN 1.0 0.0003550 -0.0017214 0.0000000 8 HYDROGEN 1.0 -0.0071319 0.0041290 0.0000000 9 HYDROGEN 1.0 -0.0041971 -0.0009441 0.0000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 SYM.CRD. 1.8476498 -0.0699174 2 SYM.CRD. -0.2243015 0.0268199 3 SYM.CRD. 0.4271891 -0.0250393 4 SYM.CRD. 0.5553499 -0.0255532 5 SYM.CRD. -2.9294507 0.0214590 6 SYM.CRD. -1.3423672 0.0731287 7 SYM.CRD. 0.0000000 0.0000000 8 SYM.CRD. 0.0000000 0.0000000 9 SYM.CRD. -0.8444221 0.0016014 10 SYM.CRD. 0.0157777 0.0171637 11 SYM.CRD. 0.0000000 0.0000000 12 SYM.CRD. 0.1177182 -0.0179056 13 SYM.CRD. 0.2397214 -0.0476963 14 SYM.CRD. -0.3146602 -0.0273005 15 SYM.CRD. -0.1448615 -0.0657759 16 SYM.CRD. -0.2108738 -0.0816616 17 SYM.CRD. 0.0310922 0.0404944 18 SYM.CRD. 0.0000000 0.0000000 19 SYM.CRD. -0.0550109 0.0069221 20 SYM.CRD. 0.0000000 0.0000000 21 SYM.CRD. 0.0000000 0.0000000 MAXIMUM GRADIENT = 0.0816616 RMS GRADIENT = 0.0371719 HESSIAN UPDATED USING THE BFGS FORMULA RADIUS OF STEP TAKEN= 0.07102 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00005551 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 5 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 6 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 7 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 8 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 9 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00103108 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.01610771 TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.31 , TOTAL = 569.9 SECONDS ( 9.5 MIN) WALL CLOCK TIME: STEP = 0.32 , TOTAL = 1092.9 SECONDS ( 18.2 MIN) CPU UTILIZATION: STEP = 96.72%, TOTAL = 52.14% NSERCH= 10 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -0.1886401477 0.0194864147 0.0000000000 OXYGEN 8.0 0.8167730274 -0.3010014932 0.0000000000 CARBON 6.0 0.8463221937 -1.5838150104 0.0000000000 CARBON 6.0 -0.3692345386 -2.3426746025 0.0000000000 CARBON 6.0 -1.7107494761 -1.6123269531 0.0000000000 OXYGEN 8.0 -1.7166464948 -0.3657544131 0.0000000000 HYDROGEN 1.0 1.8206314684 -2.0342609045 0.0000000000 HYDROGEN 1.0 -2.6124479655 -2.2041632562 0.0000000000 HYDROGEN 1.0 -0.3138366568 -3.4144095087 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -0.1886401477 0.0194864147 0.0000000000 OXYGEN 8.0 0.8167730274 -0.3010014932 0.0000000000 CARBON 6.0 0.8463221937 -1.5838150104 0.0000000000 CARBON 6.0 -0.3692345386 -2.3426746025 0.0000000000 CARBON 6.0 -1.7107494761 -1.6123269531 0.0000000000 OXYGEN 8.0 -1.7166464948 -0.3657544131 0.0000000000 HYDROGEN 1.0 1.8206314684 -2.0342609045 0.0000000000 HYDROGEN 1.0 -2.6124479655 -2.2041632562 0.0000000000 HYDROGEN 1.0 -0.3138366568 -3.4144095087 0.0000000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 1 2 1.9941473 1.0552574 2 STRETCH 1 6 2.9778711 1.5758217 3 STRETCH 2 3 2.4248091 1.2831538 4 STRETCH 3 4 2.7079490 1.4329850 5 STRETCH 3 7 2.0284253 1.0733965 6 STRETCH 4 5 2.8864412 1.5274390 7 STRETCH 4 9 2.0279891 1.0731657 8 STRETCH 5 6 2.3557069 1.2465865 9 STRETCH 5 8 2.0382168 1.0785779 10 BEND 1 2 3 1.9024068 108.9998806 11 BEND 1 6 5 1.8130387 103.8794630 12 BEND 2 1 6 2.5860399 148.1691710 13 BEND 2 3 4 2.1058541 120.6565548 14 BEND 2 3 7 2.0268815 116.1317565 15 BEND 3 4 5 2.0849552 119.4591307 16 BEND 3 4 9 2.0772408 119.0171297 17 BEND 4 3 7 2.1504496 123.2116887 18 BEND 4 5 6 2.0740760 118.8357999 19 BEND 4 5 8 2.0622123 118.1560594 20 BEND 5 4 9 2.1209894 121.5237396 21 BEND 6 5 8 2.1468971 123.0081407 22 TORSION 1 2 3 4 0.0000000 0.0000000 23 TORSION 1 6 5 4 0.0000000 0.0000000 24 TORSION 2 1 6 5 0.0000000 0.0000000 25 TORSION 2 3 4 5 0.0000000 0.0000000 26 TORSION 3 2 1 6 0.0000000 0.0000000 27 TORSION 3 4 5 6 0.0000000 0.0000000 28 TORSION 7 3 4 9 0.0000000 0.0000000 29 TORSION 8 5 4 9 0.0000000 0.0000000 30 PLA.BEND 1 2 3 7 0.0000000 0.0000000 31 PLA.BEND 1 6 5 8 0.0000000 0.0000000 32 PLA.BEND 2 3 4 9 0.0000000 0.0000000 33 PLA.BEND 3 4 5 8 0.0000000 0.0000000 34 PLA.BEND 5 4 3 7 0.0000000 0.0000000 35 PLA.BEND 6 5 4 9 0.0000000 0.0000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ HYDROGEN OXYGEN CARBON CARBON 1 HYDROGEN 0.0000000 1.0552574 * 1.9083298 * 2.3690545 * 2 OXYGEN 1.0552574 * 0.0000000 1.2831538 * 2.3611529 * 3 CARBON 1.9083298 * 1.2831538 * 0.0000000 1.4329850 * 4 CARBON 2.3690545 * 2.3611529 * 1.4329850 * 0.0000000 5 CARBON 2.2315088 * 2.8474453 * 2.5572306 * 1.5274390 * 6 OXYGEN 1.5758217 * 2.5342469 * 2.8376892 * 2.3924323 * 7 HYDROGEN 2.8731604 * 2.0029778 * 1.0733965 * 2.2114774 * 8 HYDROGEN 3.2892951 3.9219359 3.5139611 2.2474857 * 9 HYDROGEN 3.4361774 3.3123387 2.1672667 * 1.0731657 * CARBON OXYGEN HYDROGEN HYDROGEN 1 HYDROGEN 2.2315088 * 1.5758217 * 2.8731604 * 3.2892951 2 OXYGEN 2.8474453 * 2.5342469 * 2.0029778 * 3.9219359 3 CARBON 2.5572306 * 2.8376892 * 1.0733965 * 3.5139611 4 CARBON 1.5274390 * 2.3924323 * 2.2114774 * 2.2474857 * 5 CARBON 0.0000000 1.2465865 * 3.5564982 1.0785779 * 6 OXYGEN 1.2465865 * 0.0000000 3.9110420 2.0450446 * 7 HYDROGEN 3.5564982 3.9110420 0.0000000 4.4363341 8 HYDROGEN 1.0785779 * 2.0450446 * 4.4363341 0.0000000 9 HYDROGEN 2.2801024 * 3.3559162 2.5418034 * 2.5977509 * HYDROGEN 1 HYDROGEN 3.4361774 2 OXYGEN 3.3123387 3 CARBON 2.1672667 * 4 CARBON 1.0731657 * 5 CARBON 2.2801024 * 6 OXYGEN 3.3559162 7 HYDROGEN 2.5418034 * 8 HYDROGEN 2.5977509 * 9 HYDROGEN 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.21 , TOTAL = 570.1 SECONDS ( 9.5 MIN) WALL CLOCK TIME: STEP = 0.21 , TOTAL = 1093.1 SECONDS ( 18.2 MIN) CPU UTILIZATION: STEP = 100.20%, TOTAL = 52.15% CONDITION NUMBER OF OVERLAP MATRIX IS: 3.16861287E+00 ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.50 , TOTAL = 570.6 SECONDS ( 9.5 MIN) WALL CLOCK TIME: STEP = 0.49 , TOTAL = 1093.6 SECONDS ( 18.2 MIN) CPU UTILIZATION: STEP = 101.04%, TOTAL = 52.17% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.444408095 -265.444408095 0.005664 6.685E-05 1 0.0000 2 -265.444602819 -0.000194724 0.001638 2.412E-05 1 0.0000 3 -265.444622017 -0.000019198 0.000882 5.804E-06 1 0.0000 4 -265.444625860 -0.000003842 0.000209 4.079E-06 1 0.0000 5 -265.444626414 -0.000000554 0.000078 7.272E-06 1 0.0000 6 -265.444626595 -0.000000181 0.000037 1.082E-06 1 0.0000 7 -265.444626611 -0.000000016 0.000021 5.177E-07 1 0.0000 8 -265.444626616 -0.000000006 0.000006 2.502E-07 1 0.0000 9 -265.444626618 -0.000000001 0.000002 5.621E-08 1 0.0000 10 -265.444626618 0.000000000 0.000002 8.125E-09 1 0.0000 11 -265.444626618 0.000000000 0.000001 2.391E-10 1 0.0000 12 -265.444626618 0.000000000 0.000000 4.232E-11 1 0.0000 13 -265.444626618 0.000000000 0.000000 6.677E-12 1 0.0000 14 -265.444626618 0.000000000 0.000000 1.826E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.4446266179 AFTER 14 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 12.70 , TOTAL = 583.3 SECONDS ( 9.7 MIN) WALL CLOCK TIME: STEP = 26.41 , TOTAL = 1120.0 SECONDS ( 18.7 MIN) CPU UTILIZATION: STEP = 48.09%, TOTAL = 52.08% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.09 , TOTAL = 583.4 SECONDS ( 9.7 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 1120.3 SECONDS ( 18.7 MIN) CPU UTILIZATION: STEP = 31.19%, TOTAL = 52.07% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.11 , TOTAL = 583.5 SECONDS ( 9.7 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 1120.6 SECONDS ( 18.7 MIN) CPU UTILIZATION: STEP = 38.18%, TOTAL = 52.07% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.444756073 -265.444756073 0.000018 5.187E-09 1 0.0000 2 -265.444756077 -0.000000004 0.000008 9.921E-10 1 0.0000 3 -265.444756078 0.000000000 0.000003 4.352E-10 1 0.0000 4 -265.444756078 0.000000000 0.000001 5.172E-11 1 0.0000 5 -265.444756078 0.000000000 0.000000 2.334E-11 1 0.0000 6 -265.444756078 0.000000000 0.000000 2.358E-11 1 0.0000 7 -265.444756078 0.000000000 0.000000 4.508E-12 1 0.0000 8 -265.444756078 0.000000000 0.000000 7.727E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.4447560777 AFTER 8 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 7.93 , TOTAL = 591.4 SECONDS ( 9.9 MIN) WALL CLOCK TIME: STEP = 16.87 , TOTAL = 1137.5 SECONDS ( 19.0 MIN) CPU UTILIZATION: STEP = 47.02%, TOTAL = 51.99% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.19 , TOTAL = 591.6 SECONDS ( 9.9 MIN) WALL CLOCK TIME: STEP = 0.38 , TOTAL = 1137.9 SECONDS ( 19.0 MIN) CPU UTILIZATION: STEP = 50.31%, TOTAL = 51.99% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.18 , TOTAL = 591.8 SECONDS ( 9.9 MIN) WALL CLOCK TIME: STEP = 0.33 , TOTAL = 1138.2 SECONDS ( 19.0 MIN) CPU UTILIZATION: STEP = 55.03%, TOTAL = 51.99% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.444885348 -265.444885348 0.000018 5.249E-09 1 0.0000 2 -265.444885352 -0.000000004 0.000008 1.017E-09 1 0.0000 3 -265.444885353 0.000000000 0.000003 4.530E-10 1 0.0000 4 -265.444885353 0.000000000 0.000001 5.539E-11 1 0.0000 5 -265.444885353 0.000000000 0.000000 2.578E-11 1 0.0000 6 -265.444885353 0.000000000 0.000000 2.664E-11 1 0.0000 7 -265.444885353 0.000000000 0.000000 5.204E-12 1 0.0000 8 -265.444885353 0.000000000 0.000000 9.191E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.4448853527 AFTER 8 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 8.81 , TOTAL = 600.6 SECONDS ( 10.0 MIN) WALL CLOCK TIME: STEP = 16.00 , TOTAL = 1154.2 SECONDS ( 19.2 MIN) CPU UTILIZATION: STEP = 55.06%, TOTAL = 52.04% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.29 , TOTAL = 600.9 SECONDS ( 10.0 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 1154.5 SECONDS ( 19.2 MIN) CPU UTILIZATION: STEP = 100.21%, TOTAL = 52.05% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.30 , TOTAL = 601.2 SECONDS ( 10.0 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 1154.8 SECONDS ( 19.2 MIN) CPU UTILIZATION: STEP = 104.50%, TOTAL = 52.06% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.444644143 -265.444644143 0.000033 2.121E-08 1 0.0000 2 -265.444644160 -0.000000016 0.000018 5.310E-09 1 0.0000 3 -265.444644162 -0.000000002 0.000004 9.154E-10 1 0.0000 4 -265.444644162 0.000000000 0.000003 7.359E-11 1 0.0000 5 -265.444644162 0.000000000 0.000001 4.845E-11 1 0.0000 6 -265.444644162 0.000000000 0.000000 5.887E-11 1 0.0000 7 -265.444644162 0.000000000 0.000000 1.278E-11 1 0.0000 8 -265.444644162 0.000000000 0.000000 8.494E-12 1 0.0000 9 -265.444644162 0.000000000 0.000000 1.900E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.4446441619 AFTER 9 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 11.18 , TOTAL = 612.4 SECONDS ( 10.2 MIN) WALL CLOCK TIME: STEP = 19.19 , TOTAL = 1174.0 SECONDS ( 19.6 MIN) CPU UTILIZATION: STEP = 58.27%, TOTAL = 52.16% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.29 , TOTAL = 612.7 SECONDS ( 10.2 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 1174.3 SECONDS ( 19.6 MIN) CPU UTILIZATION: STEP = 99.90%, TOTAL = 52.18% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.30 , TOTAL = 613.0 SECONDS ( 10.2 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 1174.5 SECONDS ( 19.6 MIN) CPU UTILIZATION: STEP = 104.13%, TOTAL = 52.19% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.444661737 -265.444661737 0.000025 6.314E-09 1 0.0000 2 -265.444661741 -0.000000004 0.000008 3.092E-09 1 0.0000 3 -265.444661742 -0.000000001 0.000004 4.494E-10 1 0.0000 4 -265.444661742 0.000000000 0.000001 1.189E-10 1 0.0000 5 -265.444661742 0.000000000 0.000001 5.430E-11 1 0.0000 6 -265.444661742 0.000000000 0.000000 3.984E-11 1 0.0000 7 -265.444661742 0.000000000 0.000000 8.733E-12 1 0.0000 8 -265.444661742 0.000000000 0.000000 3.138E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.4446617420 AFTER 8 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 7.75 , TOTAL = 620.7 SECONDS ( 10.3 MIN) WALL CLOCK TIME: STEP = 16.05 , TOTAL = 1190.6 SECONDS ( 19.8 MIN) CPU UTILIZATION: STEP = 48.30%, TOTAL = 52.14% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.15 , TOTAL = 620.9 SECONDS ( 10.3 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 1190.9 SECONDS ( 19.8 MIN) CPU UTILIZATION: STEP = 52.32%, TOTAL = 52.14% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.16 , TOTAL = 621.0 SECONDS ( 10.4 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 1191.2 SECONDS ( 19.9 MIN) CPU UTILIZATION: STEP = 55.34%, TOTAL = 52.14% Norm(a2) = 0.1573553191 Norm(b2) = 0.0666787541 Norm(a1) = 0.1525964639 Norm(b1) = 0.0688556097 Alpha(a2,b2) = -0.0356539172 Alpha(a1,b1) = -0.1218146122 Alpha(a1,a2) = 0.9992530477 Alpha(b1,b2) = 0.9969945047 Alpha(a1,b2) = -0.0545580393 Alpha(a2,b1) = -0.1041436565 Lambda 1 = 6.8823929252 Lambda 2 = 1.2726145042 Lambda sc = 1.4969408900 Lambda = 1.4969408900 DELTA ENERGY IS 0.196104297489 NSERCH= 10 ENERGY= -265.2257543 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 HYDROGEN 1.0 0.0115302 0.0136391 0.0000000 2 OXYGEN 8.0 0.0145773 0.0392484 0.0000000 3 CARBON 6.0 -0.1029452 -0.0870711 0.0000000 4 CARBON 6.0 0.0660475 0.0506311 0.0000000 5 CARBON 6.0 0.0516615 0.0710264 0.0000000 6 OXYGEN 8.0 -0.0318485 -0.0886702 0.0000000 7 HYDROGEN 1.0 0.0003344 -0.0013554 0.0000000 8 HYDROGEN 1.0 -0.0059322 0.0034539 0.0000000 9 HYDROGEN 1.0 -0.0034252 -0.0009023 0.0000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 SYM.CRD. 1.8547649 -0.0583860 2 SYM.CRD. -0.2217470 0.0234765 3 SYM.CRD. 0.4296086 -0.0199038 4 SYM.CRD. 0.5456738 -0.0220955 5 SYM.CRD. -2.9259819 0.0158696 6 SYM.CRD. -1.3398471 0.0615844 7 SYM.CRD. 0.0000000 0.0000000 8 SYM.CRD. 0.0000000 0.0000000 9 SYM.CRD. -0.8377865 0.0004076 10 SYM.CRD. -0.0000937 0.0164647 11 SYM.CRD. 0.0000000 0.0000000 12 SYM.CRD. 0.1168530 -0.0168970 13 SYM.CRD. 0.2435950 -0.0414203 14 SYM.CRD. -0.2882013 -0.0225281 15 SYM.CRD. -0.1383860 -0.0568475 16 SYM.CRD. -0.2036731 -0.0684185 17 SYM.CRD. 0.0408499 0.0350914 18 SYM.CRD. 0.0000000 0.0000000 19 SYM.CRD. -0.0489497 0.0068592 20 SYM.CRD. 0.0000000 0.0000000 21 SYM.CRD. 0.0000000 0.0000000 MAXIMUM GRADIENT = 0.0684185 RMS GRADIENT = 0.0315172 HESSIAN UPDATED USING THE BFGS FORMULA RADIUS OF STEP TAKEN= 0.07074 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00005401 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 5 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 6 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00114187 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.01797165 TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.12 , TOTAL = 621.1 SECONDS ( 10.4 MIN) WALL CLOCK TIME: STEP = 0.26 , TOTAL = 1191.4 SECONDS ( 19.9 MIN) CPU UTILIZATION: STEP = 47.02%, TOTAL = 52.14% NSERCH= 11 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -0.2107093814 0.0079230484 0.0000000000 OXYGEN 8.0 0.8071855649 -0.3018186229 0.0000000000 CARBON 6.0 0.8480296960 -1.5833049160 0.0000000000 CARBON 6.0 -0.3664356526 -2.3462991582 0.0000000000 CARBON 6.0 -1.7127996642 -1.6118018994 0.0000000000 OXYGEN 8.0 -1.7077119633 -0.3626737632 0.0000000000 HYDROGEN 1.0 1.8240644062 -2.0301510430 0.0000000000 HYDROGEN 1.0 -2.6168526813 -2.1982246734 0.0000000000 HYDROGEN 1.0 -0.3096787145 -3.4179866512 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -0.2107093814 0.0079230484 0.0000000000 OXYGEN 8.0 0.8071855649 -0.3018186229 0.0000000000 CARBON 6.0 0.8480296960 -1.5833049160 0.0000000000 CARBON 6.0 -0.3664356526 -2.3462991582 0.0000000000 CARBON 6.0 -1.7127996642 -1.6118018994 0.0000000000 OXYGEN 8.0 -1.7077119633 -0.3626737632 0.0000000000 HYDROGEN 1.0 1.8240644062 -2.0301510430 0.0000000000 HYDROGEN 1.0 -2.6168526813 -2.1982246734 0.0000000000 HYDROGEN 1.0 -0.3096787145 -3.4179866512 0.0000000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 1 2 2.0106276 1.0639784 2 STRETCH 1 6 2.9143219 1.5421928 3 STRETCH 2 3 2.4228877 1.2821370 4 STRETCH 3 4 2.7103482 1.4342546 5 STRETCH 3 7 2.0285442 1.0734595 6 STRETCH 4 5 2.8982398 1.5336826 7 STRETCH 4 9 2.0280339 1.0731894 8 STRETCH 5 6 2.3605295 1.2491385 9 STRETCH 5 8 2.0363527 1.0775915 10 BEND 1 2 3 1.8980517 108.7503513 11 BEND 1 6 5 1.8175495 104.1379132 12 BEND 2 1 6 2.6035188 149.1706400 13 BEND 2 3 4 2.0998714 120.3137685 14 BEND 2 3 7 2.0319942 116.4246929 15 BEND 3 4 5 2.0812423 119.2463983 16 BEND 3 4 9 2.0788222 119.1077365 17 BEND 4 3 7 2.1513197 123.2615385 18 BEND 4 5 6 2.0661370 118.3809287 19 BEND 4 5 8 2.0667466 118.4158565 20 BEND 5 4 9 2.1231209 121.6458652 21 BEND 6 5 8 2.1503017 123.2032148 22 TORSION 1 2 3 4 0.0000000 0.0000000 23 TORSION 1 6 5 4 0.0000000 0.0000000 24 TORSION 2 1 6 5 0.0000000 0.0000000 25 TORSION 2 3 4 5 0.0000000 0.0000000 26 TORSION 3 2 1 6 0.0000000 0.0000000 27 TORSION 3 4 5 6 0.0000000 0.0000000 28 TORSION 7 3 4 9 0.0000000 0.0000000 29 TORSION 8 5 4 9 0.0000000 0.0000009 30 PLA.BEND 1 2 3 7 0.0000000 0.0000000 31 PLA.BEND 1 6 5 8 0.0000000 0.0000000 32 PLA.BEND 2 3 4 9 0.0000000 0.0000000 33 PLA.BEND 3 4 5 8 0.0000000 0.0000000 34 PLA.BEND 5 4 3 7 0.0000000 0.0000000 35 PLA.BEND 6 5 4 9 0.0000000 0.0000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ HYDROGEN OXYGEN CARBON CARBON 1 HYDROGEN 0.0000000 1.0639784 * 1.9112653 * 2.3593670 * 2 OXYGEN 1.0639784 * 0.0000000 1.2821370 * 2.3573900 * 3 CARBON 1.9112653 * 1.2821370 * 0.0000000 1.4342546 * 4 CARBON 2.3593670 * 2.3573900 * 1.4342546 * 0.0000000 5 CARBON 2.2090233 * 2.8401376 * 2.5609879 * 1.5336826 * 6 OXYGEN 1.5421928 * 2.5156337 * 2.8322704 * 2.3945337 * 7 HYDROGEN 2.8799393 * 2.0052869 * 1.0734595 * 2.2131968 * 8 HYDROGEN 3.2644469 3.9141275 3.5190249 2.2552833 * 9 HYDROGEN 3.4273389 3.3102702 2.1694114 * 1.0731894 * CARBON OXYGEN HYDROGEN HYDROGEN 1 HYDROGEN 2.2090233 * 1.5421928 * 2.8799393 * 3.2644469 2 OXYGEN 2.8401376 * 2.5156337 * 2.0052869 * 3.9141275 3 CARBON 2.5609879 * 2.8322704 * 1.0734595 * 3.5190249 4 CARBON 1.5336826 * 2.3945337 * 2.2131968 * 2.2552833 * 5 CARBON 0.0000000 1.2491385 * 3.5615198 1.0775915 * 6 OXYGEN 1.2491385 * 0.0000000 3.9056273 2.0483613 * 7 HYDROGEN 3.5615198 3.9056273 0.0000000 4.4440965 8 HYDROGEN 1.0775915 * 2.0483613 * 4.4440965 0.0000000 9 HYDROGEN 2.2871493 * 3.3599753 2.5453776 * 2.6097645 * HYDROGEN 1 HYDROGEN 3.4273389 2 OXYGEN 3.3102702 3 CARBON 2.1694114 * 4 CARBON 1.0731894 * 5 CARBON 2.2871493 * 6 OXYGEN 3.3599753 7 HYDROGEN 2.5453776 * 8 HYDROGEN 2.6097645 * 9 HYDROGEN 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.09 , TOTAL = 621.2 SECONDS ( 10.4 MIN) WALL CLOCK TIME: STEP = 0.18 , TOTAL = 1191.6 SECONDS ( 19.9 MIN) CPU UTILIZATION: STEP = 50.90%, TOTAL = 52.14% CONDITION NUMBER OF OVERLAP MATRIX IS: 3.16714481E+00 ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.25 , TOTAL = 621.5 SECONDS ( 10.4 MIN) WALL CLOCK TIME: STEP = 0.51 , TOTAL = 1192.1 SECONDS ( 19.9 MIN) CPU UTILIZATION: STEP = 49.12%, TOTAL = 52.13% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.443295983 -265.443295983 0.005773 7.059E-05 1 0.0000 2 -265.443497625 -0.000201642 0.001690 2.564E-05 1 0.0000 3 -265.443518117 -0.000020492 0.000906 5.977E-06 1 0.0000 4 -265.443522462 -0.000004345 0.000221 4.430E-06 1 0.0000 5 -265.443523071 -0.000000610 0.000083 7.351E-06 1 0.0000 6 -265.443523263 -0.000000192 0.000040 1.020E-06 1 0.0000 7 -265.443523280 -0.000000017 0.000021 4.738E-07 1 0.0000 8 -265.443523286 -0.000000006 0.000007 2.698E-07 1 0.0000 9 -265.443523287 -0.000000001 0.000002 5.350E-08 1 0.0000 10 -265.443523287 0.000000000 0.000002 9.460E-09 1 0.0000 11 -265.443523287 0.000000000 0.000001 2.451E-10 1 0.0000 12 -265.443523287 0.000000000 0.000000 5.068E-11 1 0.0000 13 -265.443523287 0.000000000 0.000000 9.169E-12 1 0.0000 14 -265.443523287 0.000000000 0.000000 3.762E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.4435232872 AFTER 14 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 12.02 , TOTAL = 633.5 SECONDS ( 10.6 MIN) WALL CLOCK TIME: STEP = 28.72 , TOTAL = 1220.8 SECONDS ( 20.3 MIN) CPU UTILIZATION: STEP = 41.85%, TOTAL = 51.89% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.09 , TOTAL = 633.6 SECONDS ( 10.6 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 1221.1 SECONDS ( 20.4 MIN) CPU UTILIZATION: STEP = 31.29%, TOTAL = 51.89% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.11 , TOTAL = 633.7 SECONDS ( 10.6 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 1221.4 SECONDS ( 20.4 MIN) CPU UTILIZATION: STEP = 38.18%, TOTAL = 51.88% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.443651586 -265.443651586 0.000018 5.178E-09 1 0.0000 2 -265.443651590 -0.000000004 0.000008 9.969E-10 1 0.0000 3 -265.443651591 0.000000000 0.000003 4.152E-10 1 0.0000 4 -265.443651591 0.000000000 0.000001 4.412E-11 1 0.0000 5 -265.443651591 0.000000000 0.000000 2.048E-11 1 0.0000 6 -265.443651591 0.000000000 0.000000 1.957E-11 1 0.0000 7 -265.443651591 0.000000000 0.000000 3.711E-12 1 0.0000 8 -265.443651591 0.000000000 0.000000 5.822E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.4436515906 AFTER 8 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 8.43 , TOTAL = 642.1 SECONDS ( 10.7 MIN) WALL CLOCK TIME: STEP = 16.05 , TOTAL = 1237.4 SECONDS ( 20.6 MIN) CPU UTILIZATION: STEP = 52.53%, TOTAL = 51.89% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.10 , TOTAL = 642.2 SECONDS ( 10.7 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 1237.7 SECONDS ( 20.6 MIN) CPU UTILIZATION: STEP = 34.67%, TOTAL = 51.89% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.11 , TOTAL = 642.4 SECONDS ( 10.7 MIN) WALL CLOCK TIME: STEP = 0.28 , TOTAL = 1238.0 SECONDS ( 20.6 MIN) CPU UTILIZATION: STEP = 39.41%, TOTAL = 51.89% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.443779706 -265.443779706 0.000018 5.257E-09 1 0.0000 2 -265.443779710 -0.000000004 0.000008 1.028E-09 1 0.0000 3 -265.443779711 0.000000000 0.000003 4.375E-10 1 0.0000 4 -265.443779711 0.000000000 0.000001 4.844E-11 1 0.0000 5 -265.443779711 0.000000000 0.000000 2.345E-11 1 0.0000 6 -265.443779711 0.000000000 0.000000 2.309E-11 1 0.0000 7 -265.443779711 0.000000000 0.000000 4.518E-12 1 0.0000 8 -265.443779711 0.000000000 0.000000 7.430E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.4437797109 AFTER 8 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 9.46 , TOTAL = 651.8 SECONDS ( 10.9 MIN) WALL CLOCK TIME: STEP = 16.04 , TOTAL = 1254.1 SECONDS ( 20.9 MIN) CPU UTILIZATION: STEP = 58.98%, TOTAL = 51.98% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.10 , TOTAL = 651.9 SECONDS ( 10.9 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 1254.3 SECONDS ( 20.9 MIN) CPU UTILIZATION: STEP = 34.77%, TOTAL = 51.97% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.10 , TOTAL = 652.0 SECONDS ( 10.9 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 1254.6 SECONDS ( 20.9 MIN) CPU UTILIZATION: STEP = 34.71%, TOTAL = 51.97% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.443539988 -265.443539988 0.000032 2.092E-08 1 0.0000 2 -265.443540004 -0.000000016 0.000018 5.339E-09 1 0.0000 3 -265.443540006 -0.000000002 0.000004 8.328E-10 1 0.0000 4 -265.443540006 0.000000000 0.000003 5.306E-11 1 0.0000 5 -265.443540006 0.000000000 0.000001 3.415E-11 1 0.0000 6 -265.443540006 0.000000000 0.000000 4.068E-11 1 0.0000 7 -265.443540006 0.000000000 0.000000 8.971E-12 1 0.0000 8 -265.443540006 0.000000000 0.000000 5.664E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.4435400062 AFTER 8 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 9.05 , TOTAL = 661.1 SECONDS ( 11.0 MIN) WALL CLOCK TIME: STEP = 15.69 , TOTAL = 1270.3 SECONDS ( 21.2 MIN) CPU UTILIZATION: STEP = 57.67%, TOTAL = 52.04% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.31 , TOTAL = 661.4 SECONDS ( 11.0 MIN) WALL CLOCK TIME: STEP = 0.30 , TOTAL = 1270.6 SECONDS ( 21.2 MIN) CPU UTILIZATION: STEP = 102.15%, TOTAL = 52.05% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.30 , TOTAL = 661.7 SECONDS ( 11.0 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 1270.9 SECONDS ( 21.2 MIN) CPU UTILIZATION: STEP = 104.14%, TOTAL = 52.06% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.443556755 -265.443556755 0.000025 6.219E-09 1 0.0000 2 -265.443556759 -0.000000004 0.000007 2.942E-09 1 0.0000 3 -265.443556760 -0.000000001 0.000004 4.304E-10 1 0.0000 4 -265.443556760 0.000000000 0.000001 1.146E-10 1 0.0000 5 -265.443556760 0.000000000 0.000001 5.297E-11 1 0.0000 6 -265.443556760 0.000000000 0.000000 3.625E-11 1 0.0000 7 -265.443556760 0.000000000 0.000000 7.793E-12 1 0.0000 8 -265.443556760 0.000000000 0.000000 2.608E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.4435567600 AFTER 8 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 7.56 , TOTAL = 669.2 SECONDS ( 11.2 MIN) WALL CLOCK TIME: STEP = 16.28 , TOTAL = 1287.2 SECONDS ( 21.5 MIN) CPU UTILIZATION: STEP = 46.44%, TOTAL = 51.99% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.15 , TOTAL = 669.4 SECONDS ( 11.2 MIN) WALL CLOCK TIME: STEP = 0.31 , TOTAL = 1287.5 SECONDS ( 21.5 MIN) CPU UTILIZATION: STEP = 47.99%, TOTAL = 51.99% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.18 , TOTAL = 669.6 SECONDS ( 11.2 MIN) WALL CLOCK TIME: STEP = 0.32 , TOTAL = 1287.8 SECONDS ( 21.5 MIN) CPU UTILIZATION: STEP = 56.23%, TOTAL = 51.99% Norm(a2) = 0.1615843688 Norm(b2) = 0.0648950439 Norm(a1) = 0.1573553191 Norm(b1) = 0.0666787541 Alpha(a2,b2) = 0.0503887748 Alpha(a1,b1) = -0.0356539172 Alpha(a1,a2) = 0.9991894157 Alpha(b1,b2) = 0.9970539119 Alpha(a1,b2) = 0.0291503480 Alpha(a2,b1) = -0.0156732064 Lambda 1 = 6.9816357468 Lambda 2 = 1.1925493750 Lambda sc = 1.3600213441 Lambda = 1.3600213441 DELTA ENERGY IS 0.193462349131 NSERCH= 11 ENERGY= -265.2548726 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 HYDROGEN 1.0 0.0082098 0.0137145 0.0000000 2 OXYGEN 8.0 0.0139883 0.0328610 0.0000000 3 CARBON 6.0 -0.0862950 -0.0760369 0.0000000 4 CARBON 6.0 0.0582486 0.0430930 0.0000000 5 CARBON 6.0 0.0414643 0.0616690 0.0000000 6 OXYGEN 8.0 -0.0282698 -0.0762775 0.0000000 7 HYDROGEN 1.0 0.0003167 -0.0010387 0.0000000 8 HYDROGEN 1.0 -0.0048954 0.0028923 0.0000000 9 HYDROGEN 1.0 -0.0027676 -0.0008767 0.0000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 SYM.CRD. 1.8616589 -0.0487738 2 SYM.CRD. -0.2190480 0.0208238 3 SYM.CRD. 0.4320485 -0.0156926 4 SYM.CRD. 0.5360517 -0.0192269 5 SYM.CRD. -2.9227384 0.0112643 6 SYM.CRD. -1.3372985 0.0518743 7 SYM.CRD. 0.0000000 0.0000000 8 SYM.CRD. 0.0000000 0.0000000 9 SYM.CRD. -0.8314380 -0.0004391 10 SYM.CRD. -0.0156506 0.0157551 11 SYM.CRD. 0.0000000 0.0000000 12 SYM.CRD. 0.1155596 -0.0159870 13 SYM.CRD. 0.2472664 -0.0360783 14 SYM.CRD. -0.2617424 -0.0187252 15 SYM.CRD. -0.1317471 -0.0495063 16 SYM.CRD. -0.1967603 -0.0573302 17 SYM.CRD. 0.0509152 0.0308030 18 SYM.CRD. 0.0000000 0.0000000 19 SYM.CRD. -0.0426043 0.0067953 20 SYM.CRD. 0.0000000 0.0000000 21 SYM.CRD. 0.0000000 0.0000000 MAXIMUM GRADIENT = 0.0573302 RMS GRADIENT = 0.0268463 HESSIAN UPDATED USING THE BFGS FORMULA RADIUS OF STEP TAKEN= 0.07024 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00005229 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00125388 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.01996462 TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.05 , TOTAL = 669.6 SECONDS ( 11.2 MIN) WALL CLOCK TIME: STEP = 0.10 , TOTAL = 1287.9 SECONDS ( 21.5 MIN) CPU UTILIZATION: STEP = 51.76%, TOTAL = 51.99% NSERCH= 12 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -0.2328310688 -0.0034237999 0.0000000000 OXYGEN 8.0 0.7980358674 -0.3026315279 0.0000000000 CARBON 6.0 0.8496196185 -1.5827748483 0.0000000000 CARBON 6.0 -0.3635838906 -2.3497797524 0.0000000000 CARBON 6.0 -1.7148942017 -1.6112318547 0.0000000000 OXYGEN 8.0 -1.6991024948 -0.3597543188 0.0000000000 HYDROGEN 1.0 1.8272223311 -2.0263764664 0.0000000000 HYDROGEN 1.0 -2.6212861304 -2.1923118873 0.0000000000 HYDROGEN 1.0 -0.3056547582 -3.4214154772 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -0.2328310688 -0.0034237999 0.0000000000 OXYGEN 8.0 0.7980358674 -0.3026315279 0.0000000000 CARBON 6.0 0.8496196185 -1.5827748483 0.0000000000 CARBON 6.0 -0.3635838906 -2.3497797524 0.0000000000 CARBON 6.0 -1.7148942017 -1.6112318547 0.0000000000 OXYGEN 8.0 -1.6991024948 -0.3597543188 0.0000000000 HYDROGEN 1.0 1.8272223311 -2.0263764664 0.0000000000 HYDROGEN 1.0 -2.6212861304 -2.1923118873 0.0000000000 HYDROGEN 1.0 -0.3056547582 -3.4214154772 0.0000000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 1 2 2.0284533 1.0734113 2 STRETCH 1 6 2.8514978 1.5089478 3 STRETCH 2 3 2.4210833 1.2811822 4 STRETCH 3 4 2.7123719 1.4353255 5 STRETCH 3 7 2.0286976 1.0735406 6 STRETCH 4 5 2.9101121 1.5399651 7 STRETCH 4 9 2.0280545 1.0732003 8 STRETCH 5 6 2.3651379 1.2515772 9 STRETCH 5 8 2.0345955 1.0766617 10 BEND 1 2 3 1.8935566 108.4928010 11 BEND 1 6 5 1.8218109 104.3820738 12 BEND 2 1 6 2.6207091 150.1555727 13 BEND 2 3 4 2.0942933 119.9941677 14 BEND 2 3 7 2.0370501 116.7143726 15 BEND 3 4 5 2.0776377 119.0398711 16 BEND 3 4 9 2.0805626 119.2074582 17 BEND 4 3 7 2.1518419 123.2914597 18 BEND 4 5 6 2.0583630 117.9355137 19 BEND 4 5 8 2.0713211 118.6779594 20 BEND 5 4 9 2.1249850 121.7526707 21 BEND 6 5 8 2.1535011 123.3865269 22 TORSION 1 2 3 4 0.0000000 0.0000000 23 TORSION 1 6 5 4 0.0000000 0.0000000 24 TORSION 2 1 6 5 0.0000000 0.0000000 25 TORSION 2 3 4 5 0.0000000 0.0000000 26 TORSION 3 2 1 6 0.0000000 0.0000000 27 TORSION 3 4 5 6 0.0000000 0.0000000 28 TORSION 7 3 4 9 0.0000000 0.0000000 29 TORSION 8 5 4 9 0.0000000 0.0000000 30 PLA.BEND 1 2 3 7 0.0000000 0.0000000 31 PLA.BEND 1 6 5 8 0.0000000 0.0000000 32 PLA.BEND 2 3 4 9 0.0000000 0.0000000 33 PLA.BEND 3 4 5 8 0.0000000 0.0000000 34 PLA.BEND 5 4 3 7 0.0000000 0.0000000 35 PLA.BEND 6 5 4 9 0.0000000 0.0000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ HYDROGEN OXYGEN CARBON CARBON 1 HYDROGEN 0.0000000 1.0734113 * 1.9146930 * 2.3499963 * 2 OXYGEN 1.0734113 * 0.0000000 1.2811822 * 2.3537579 * 3 CARBON 1.9146930 * 1.2811822 * 0.0000000 1.4353255 * 4 CARBON 2.3499963 * 2.3537579 * 1.4353255 * 0.0000000 5 CARBON 2.1866774 * 2.8332406 * 2.5646717 * 1.5399651 * 6 OXYGEN 1.5089478 * 2.4977916 * 2.8269708 * 2.3966250 * 7 HYDROGEN 2.8872405 * 2.0076158 * 1.0735406 * 2.2145477 * 8 HYDROGEN 3.2397452 3.9067448 3.5240207 2.2631870 * 9 HYDROGEN 3.4187674 3.3083147 2.1714645 * 1.0732003 * CARBON OXYGEN HYDROGEN HYDROGEN 1 HYDROGEN 2.1866774 * 1.5089478 * 2.8872405 * 3.2397452 2 OXYGEN 2.8332406 * 2.4977916 * 2.0076158 * 3.9067448 3 CARBON 2.5646717 * 2.8269708 * 1.0735406 * 3.5240207 4 CARBON 1.5399651 * 2.3966250 * 2.2145477 * 2.2631870 * 5 CARBON 0.0000000 1.2515772 * 3.5663615 1.0766617 * 6 OXYGEN 1.2515772 * 0.0000000 3.9003328 2.0515092 * 7 HYDROGEN 3.5663615 3.9003328 0.0000000 4.4516022 8 HYDROGEN 1.0766617 * 2.0515092 * 4.4516022 0.0000000 9 HYDROGEN 2.2940620 * 3.3638469 2.5485876 * 2.6216110 * HYDROGEN 1 HYDROGEN 3.4187674 2 OXYGEN 3.3083147 3 CARBON 2.1714645 * 4 CARBON 1.0732003 * 5 CARBON 2.2940620 * 6 OXYGEN 3.3638469 7 HYDROGEN 2.5485876 * 8 HYDROGEN 2.6216110 * 9 HYDROGEN 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.12 , TOTAL = 669.7 SECONDS ( 11.2 MIN) WALL CLOCK TIME: STEP = 0.26 , TOTAL = 1288.2 SECONDS ( 21.5 MIN) CPU UTILIZATION: STEP = 46.61%, TOTAL = 51.99% CONDITION NUMBER OF OVERLAP MATRIX IS: 3.16575067E+00 ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.33 , TOTAL = 670.1 SECONDS ( 11.2 MIN) WALL CLOCK TIME: STEP = 0.65 , TOTAL = 1288.8 SECONDS ( 21.5 MIN) CPU UTILIZATION: STEP = 50.78%, TOTAL = 51.99% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.442053143 -265.442053143 0.005808 7.434E-05 1 0.0000 2 -265.442261607 -0.000208464 0.001724 2.708E-05 1 0.0000 3 -265.442283503 -0.000021896 0.000913 6.111E-06 1 0.0000 4 -265.442288367 -0.000004864 0.000232 4.739E-06 1 0.0000 5 -265.442289037 -0.000000670 0.000092 7.268E-06 1 0.0000 6 -265.442289239 -0.000000202 0.000043 9.784E-07 1 0.0000 7 -265.442289256 -0.000000018 0.000022 4.330E-07 1 0.0000 8 -265.442289262 -0.000000006 0.000008 2.813E-07 1 0.0000 9 -265.442289263 -0.000000001 0.000002 5.166E-08 1 0.0000 10 -265.442289264 0.000000000 0.000002 1.089E-08 1 0.0000 11 -265.442289264 0.000000000 0.000001 2.702E-10 1 0.0000 12 -265.442289264 0.000000000 0.000000 6.224E-11 1 0.0000 13 -265.442289264 0.000000000 0.000000 1.305E-11 1 0.0000 14 -265.442289264 0.000000000 0.000000 6.833E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.4422892637 AFTER 14 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 15.13 , TOTAL = 685.2 SECONDS ( 11.4 MIN) WALL CLOCK TIME: STEP = 26.69 , TOTAL = 1315.5 SECONDS ( 21.9 MIN) CPU UTILIZATION: STEP = 56.69%, TOTAL = 52.09% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.14 , TOTAL = 685.3 SECONDS ( 11.4 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 1315.8 SECONDS ( 21.9 MIN) CPU UTILIZATION: STEP = 48.50%, TOTAL = 52.08% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.15 , TOTAL = 685.5 SECONDS ( 11.4 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 1316.1 SECONDS ( 21.9 MIN) CPU UTILIZATION: STEP = 51.89%, TOTAL = 52.08% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.442416420 -265.442416420 0.000018 5.183E-09 1 0.0000 2 -265.442416424 -0.000000004 0.000007 1.011E-09 1 0.0000 3 -265.442416424 0.000000000 0.000003 4.008E-10 1 0.0000 4 -265.442416424 0.000000000 0.000001 3.841E-11 1 0.0000 5 -265.442416424 0.000000000 0.000000 1.849E-11 1 0.0000 6 -265.442416424 0.000000000 0.000000 1.670E-11 1 0.0000 7 -265.442416424 0.000000000 0.000000 3.187E-12 1 0.0000 8 -265.442416424 0.000000000 0.000000 4.616E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.4424164243 AFTER 8 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 9.57 , TOTAL = 695.0 SECONDS ( 11.6 MIN) WALL CLOCK TIME: STEP = 15.27 , TOTAL = 1331.4 SECONDS ( 22.2 MIN) CPU UTILIZATION: STEP = 62.66%, TOTAL = 52.21% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.14 , TOTAL = 695.2 SECONDS ( 11.6 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 1331.7 SECONDS ( 22.2 MIN) CPU UTILIZATION: STEP = 48.70%, TOTAL = 52.20% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.17 , TOTAL = 695.4 SECONDS ( 11.6 MIN) WALL CLOCK TIME: STEP = 0.32 , TOTAL = 1332.0 SECONDS ( 22.2 MIN) CPU UTILIZATION: STEP = 53.61%, TOTAL = 52.21% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.442543399 -265.442543399 0.000018 5.276E-09 1 0.0000 2 -265.442543403 -0.000000004 0.000007 1.048E-09 1 0.0000 3 -265.442543403 0.000000000 0.000003 4.264E-10 1 0.0000 4 -265.442543403 0.000000000 0.000001 4.312E-11 1 0.0000 5 -265.442543404 0.000000000 0.000000 2.184E-11 1 0.0000 6 -265.442543404 0.000000000 0.000000 2.041E-11 1 0.0000 7 -265.442543404 0.000000000 0.000000 4.050E-12 1 0.0000 8 -265.442543403 0.000000000 0.000000 6.245E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.4425434035 AFTER 8 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 9.19 , TOTAL = 704.5 SECONDS ( 11.7 MIN) WALL CLOCK TIME: STEP = 15.75 , TOTAL = 1347.7 SECONDS ( 22.5 MIN) CPU UTILIZATION: STEP = 58.37%, TOTAL = 52.28% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.32 , TOTAL = 704.9 SECONDS ( 11.7 MIN) WALL CLOCK TIME: STEP = 0.32 , TOTAL = 1348.0 SECONDS ( 22.5 MIN) CPU UTILIZATION: STEP = 100.73%, TOTAL = 52.29% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.32 , TOTAL = 705.2 SECONDS ( 11.8 MIN) WALL CLOCK TIME: STEP = 0.31 , TOTAL = 1348.4 SECONDS ( 22.5 MIN) CPU UTILIZATION: STEP = 101.88%, TOTAL = 52.30% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.442305126 -265.442305126 0.000030 2.064E-08 1 0.0000 2 -265.442305142 -0.000000016 0.000018 5.384E-09 1 0.0000 3 -265.442305144 -0.000000002 0.000004 7.649E-10 1 0.0000 4 -265.442305144 0.000000000 0.000003 3.931E-11 1 0.0000 5 -265.442305144 0.000000000 0.000001 2.388E-11 1 0.0000 6 -265.442305144 0.000000000 0.000000 2.724E-11 1 0.0000 7 -265.442305144 0.000000000 0.000000 6.130E-12 1 0.0000 8 -265.442305144 0.000000000 0.000000 3.792E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.4423051444 AFTER 8 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 7.76 , TOTAL = 712.9 SECONDS ( 11.9 MIN) WALL CLOCK TIME: STEP = 16.42 , TOTAL = 1364.8 SECONDS ( 22.7 MIN) CPU UTILIZATION: STEP = 47.26%, TOTAL = 52.24% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.34 , TOTAL = 713.3 SECONDS ( 11.9 MIN) WALL CLOCK TIME: STEP = 0.35 , TOTAL = 1365.1 SECONDS ( 22.8 MIN) CPU UTILIZATION: STEP = 98.15%, TOTAL = 52.25% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.32 , TOTAL = 713.6 SECONDS ( 11.9 MIN) WALL CLOCK TIME: STEP = 0.31 , TOTAL = 1365.4 SECONDS ( 22.8 MIN) CPU UTILIZATION: STEP = 104.19%, TOTAL = 52.26% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.442321054 -265.442321054 0.000026 6.181E-09 1 0.0000 2 -265.442321058 -0.000000004 0.000007 2.847E-09 1 0.0000 3 -265.442321058 -0.000000001 0.000004 4.171E-10 1 0.0000 4 -265.442321058 0.000000000 0.000001 1.111E-10 1 0.0000 5 -265.442321058 0.000000000 0.000001 5.171E-11 1 0.0000 6 -265.442321058 0.000000000 0.000000 3.285E-11 1 0.0000 7 -265.442321058 0.000000000 0.000000 6.890E-12 1 0.0000 8 -265.442321058 0.000000000 0.000000 2.132E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.4423210584 AFTER 8 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 8.31 , TOTAL = 721.9 SECONDS ( 12.0 MIN) WALL CLOCK TIME: STEP = 17.46 , TOTAL = 1382.9 SECONDS ( 23.0 MIN) CPU UTILIZATION: STEP = 47.60%, TOTAL = 52.20% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.36 , TOTAL = 722.3 SECONDS ( 12.0 MIN) WALL CLOCK TIME: STEP = 0.35 , TOTAL = 1383.2 SECONDS ( 23.1 MIN) CPU UTILIZATION: STEP = 102.42%, TOTAL = 52.22% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.34 , TOTAL = 722.6 SECONDS ( 12.0 MIN) WALL CLOCK TIME: STEP = 0.34 , TOTAL = 1383.6 SECONDS ( 23.1 MIN) CPU UTILIZATION: STEP = 101.17%, TOTAL = 52.23% Norm(a2) = 0.1652470398 Norm(b2) = 0.0634193956 Norm(a1) = 0.1615843688 Norm(b1) = 0.0648950439 Alpha(a2,b2) = 0.1334009762 Alpha(a1,b1) = 0.0503887748 Alpha(a1,a2) = 0.9991366609 Alpha(b1,b2) = 0.9971710117 Alpha(a1,b2) = 0.1102875624 Alpha(a2,b1) = 0.0722256981 Lambda 1 = 7.0923591457 Lambda 2 = 0.9291212084 Lambda sc = 1.1482091173 Lambda = 1.1482091173 DELTA ENERGY IS 0.190820844031 NSERCH= 12 ENERGY= -265.2974452 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 HYDROGEN 1.0 0.0024690 0.0138775 0.0000000 2 OXYGEN 8.0 0.0142846 0.0242712 0.0000000 3 CARBON 6.0 -0.0638251 -0.0613567 0.0000000 4 CARBON 6.0 0.0493085 0.0324290 0.0000000 5 CARBON 6.0 0.0251686 0.0493868 0.0000000 6 OXYGEN 8.0 -0.0224267 -0.0591887 0.0000000 7 HYDROGEN 1.0 0.0002536 -0.0006769 0.0000000 8 HYDROGEN 1.0 -0.0033895 0.0021193 0.0000000 9 HYDROGEN 1.0 -0.0018430 -0.0008615 0.0000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 SYM.CRD. 1.8683299 -0.0351553 2 SYM.CRD. -0.2162831 0.0178893 3 SYM.CRD. 0.4345700 -0.0093648 4 SYM.CRD. 0.5264818 -0.0155353 5 SYM.CRD. -2.9198087 0.0041231 6 SYM.CRD. -1.3346743 0.0382958 7 SYM.CRD. 0.0000000 0.0000000 8 SYM.CRD. 0.0000000 0.0000000 9 SYM.CRD. -0.8254583 -0.0018737 10 SYM.CRD. -0.0307958 0.0149154 11 SYM.CRD. 0.0000000 0.0000000 12 SYM.CRD. 0.1138284 -0.0153717 13 SYM.CRD. 0.2506971 -0.0287099 14 SYM.CRD. -0.2352836 -0.0130938 15 SYM.CRD. -0.1249676 -0.0398083 16 SYM.CRD. -0.1901379 -0.0416785 17 SYM.CRD. 0.0610740 0.0259186 18 SYM.CRD. 0.0000000 0.0000000 19 SYM.CRD. -0.0360502 0.0073417 20 SYM.CRD. 0.0000000 0.0000000 21 SYM.CRD. 0.0000000 0.0000000 MAXIMUM GRADIENT = 0.0416785 RMS GRADIENT = 0.0205565 HESSIAN UPDATED USING THE BFGS FORMULA RADIUS OF STEP TAKEN= 0.06960 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00004974 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 5 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 6 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 7 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 8 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 9 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 10 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 11 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 12 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 13 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 14 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 15 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 16 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 17 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 18 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 19 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 20 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 21 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 22 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 23 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 24 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 25 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 26 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 27 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 28 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 29 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 30 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 31 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 32 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 33 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 34 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 35 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 36 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 37 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 38 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 39 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 40 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 41 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 42 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00135573 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.02180739 TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 1.85 , TOTAL = 724.5 SECONDS ( 12.1 MIN) WALL CLOCK TIME: STEP = 1.85 , TOTAL = 1385.4 SECONDS ( 23.1 MIN) CPU UTILIZATION: STEP = 99.91%, TOTAL = 52.29% NSERCH= 13 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -0.2549689999 -0.0144774612 0.0000000000 OXYGEN 8.0 0.7892478395 -0.3034734860 0.0000000000 CARBON 6.0 0.8509330854 -1.5820952718 0.0000000000 CARBON 6.0 -0.3608503838 -2.3531814215 0.0000000000 CARBON 6.0 -1.7167327327 -1.6106551490 0.0000000000 OXYGEN 8.0 -1.6907115000 -0.3570021768 0.0000000000 HYDROGEN 1.0 1.8300071405 -2.0226824751 0.0000000000 HYDROGEN 1.0 -2.6255408497 -2.1863797337 0.0000000000 HYDROGEN 1.0 -0.3020412637 -3.4247592029 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -0.2549689999 -0.0144774612 0.0000000000 OXYGEN 8.0 0.7892478395 -0.3034734860 0.0000000000 CARBON 6.0 0.8509330854 -1.5820952718 0.0000000000 CARBON 6.0 -0.3608503838 -2.3531814215 0.0000000000 CARBON 6.0 -1.7167327327 -1.6106551490 0.0000000000 OXYGEN 8.0 -1.6907115000 -0.3570021768 0.0000000000 HYDROGEN 1.0 1.8300071405 -2.0226824751 0.0000000000 HYDROGEN 1.0 -2.6255408497 -2.1863797337 0.0000000000 HYDROGEN 1.0 -0.3020412637 -3.4247592029 0.0000000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 1 2 2.0474617 1.0834701 2 STRETCH 1 6 2.7893019 1.4760351 3 STRETCH 2 3 2.4190550 1.2801089 4 STRETCH 3 4 2.7142367 1.4363123 5 STRETCH 3 7 2.0288856 1.0736401 6 STRETCH 4 5 2.9213001 1.5458856 7 STRETCH 4 9 2.0280356 1.0731903 8 STRETCH 5 6 2.3695709 1.2539230 9 STRETCH 5 8 2.0330070 1.0758211 10 BEND 1 2 3 1.8890030 108.2318969 11 BEND 1 6 5 1.8257419 104.6073027 12 BEND 2 1 6 2.6374000 151.1118896 13 BEND 2 3 4 2.0892907 119.7075405 14 BEND 2 3 7 2.0418597 116.9899440 15 BEND 3 4 5 2.0738678 118.8238705 16 BEND 3 4 9 2.0826710 119.3282595 17 BEND 4 3 7 2.1520349 123.3025155 18 BEND 4 5 6 2.0510673 117.5174998 19 BEND 4 5 8 2.0758842 118.9394035 20 BEND 5 4 9 2.1266465 121.8478700 21 BEND 6 5 8 2.1562338 123.5430967 22 TORSION 1 2 3 4 0.0000000 0.0000000 23 TORSION 1 6 5 4 0.0000000 0.0000000 24 TORSION 2 1 6 5 0.0000000 0.0000000 25 TORSION 2 3 4 5 0.0000000 0.0000000 26 TORSION 3 2 1 6 0.0000000 0.0000000 27 TORSION 3 4 5 6 0.0000000 0.0000000 28 TORSION 7 3 4 9 0.0000000 0.0000000 29 TORSION 8 5 4 9 0.0000000 0.0000000 30 PLA.BEND 1 2 3 7 0.0000000 0.0000000 31 PLA.BEND 1 6 5 8 0.0000000 0.0000000 32 PLA.BEND 2 3 4 9 0.0000000 0.0000000 33 PLA.BEND 3 4 5 8 0.0000000 0.0000000 34 PLA.BEND 5 4 3 7 0.0000000 0.0000000 35 PLA.BEND 6 5 4 9 0.0000000 0.0000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ HYDROGEN OXYGEN CARBON CARBON 1 HYDROGEN 0.0000000 1.0834701 * 1.9184486 * 2.3410995 * 2 OXYGEN 1.0834701 * 0.0000000 1.2801089 * 2.3503252 * 3 CARBON 1.9184486 * 1.2801089 * 0.0000000 1.4363123 * 4 CARBON 2.3410995 * 2.3503252 * 1.4363123 * 0.0000000 5 CARBON 2.1643790 * 2.8264222 * 2.5678246 * 1.5458856 * 6 OXYGEN 1.4760351 * 2.4805370 * 2.8214908 * 2.3985959 * 7 HYDROGEN 2.8948252 * 2.0096914 * 1.0736401 * 2.2156458 * 8 HYDROGEN 3.2150848 3.8995022 3.5286018 2.2708249 * 9 HYDROGEN 3.4106066 3.3065596 2.1736514 * 1.0731903 * CARBON OXYGEN HYDROGEN HYDROGEN 1 HYDROGEN 2.1643790 * 1.4760351 * 2.8948252 * 3.2150848 2 OXYGEN 2.8264222 * 2.4805370 * 2.0096914 * 3.8995022 3 CARBON 2.5678246 * 2.8214908 * 1.0736401 * 3.5286018 4 CARBON 1.5458856 * 2.3985959 * 2.2156458 * 2.2708249 * 5 CARBON 0.0000000 1.2539230 * 3.5705924 1.0758211 * 6 OXYGEN 1.2539230 * 0.0000000 3.8948621 2.0543924 * 7 HYDROGEN 3.5705924 3.8948621 0.0000000 4.4585541 8 HYDROGEN 1.0758211 * 2.0543924 * 4.4585541 0.0000000 9 HYDROGEN 2.3005055 * 3.3674231 2.5517542 * 2.6329136 * HYDROGEN 1 HYDROGEN 3.4106066 2 OXYGEN 3.3065596 3 CARBON 2.1736514 * 4 CARBON 1.0731903 * 5 CARBON 2.3005055 * 6 OXYGEN 3.3674231 7 HYDROGEN 2.5517542 * 8 HYDROGEN 2.6329136 * 9 HYDROGEN 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.20 , TOTAL = 724.7 SECONDS ( 12.1 MIN) WALL CLOCK TIME: STEP = 0.21 , TOTAL = 1385.6 SECONDS ( 23.1 MIN) CPU UTILIZATION: STEP = 95.95%, TOTAL = 52.30% CONDITION NUMBER OF OVERLAP MATRIX IS: 3.16462579E+00 ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.49 , TOTAL = 725.2 SECONDS ( 12.1 MIN) WALL CLOCK TIME: STEP = 0.48 , TOTAL = 1386.1 SECONDS ( 23.1 MIN) CPU UTILIZATION: STEP = 101.48%, TOTAL = 52.32% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.440755368 -265.440755368 0.005722 7.741E-05 1 0.0000 2 -265.440969913 -0.000214545 0.001707 2.841E-05 1 0.0000 3 -265.440993283 -0.000023370 0.000981 6.278E-06 1 0.0000 4 -265.440998621 -0.000005338 0.000244 4.977E-06 1 0.0000 5 -265.440999357 -0.000000736 0.000102 7.016E-06 1 0.0000 6 -265.440999566 -0.000000209 0.000044 9.542E-07 1 0.0000 7 -265.440999585 -0.000000018 0.000023 4.076E-07 1 0.0000 8 -265.440999591 -0.000000006 0.000008 2.792E-07 1 0.0000 9 -265.440999592 -0.000000001 0.000002 5.030E-08 1 0.0000 10 -265.440999592 0.000000000 0.000002 1.211E-08 1 0.0000 11 -265.440999592 0.000000000 0.000001 3.143E-10 1 0.0000 12 -265.440999592 0.000000000 0.000000 7.530E-11 1 0.0000 13 -265.440999592 0.000000000 0.000000 1.795E-11 1 0.0000 14 -265.440999592 0.000000000 0.000000 1.063E-11 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.4409995924 AFTER 14 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 14.21 , TOTAL = 739.4 SECONDS ( 12.3 MIN) WALL CLOCK TIME: STEP = 28.01 , TOTAL = 1414.1 SECONDS ( 23.6 MIN) CPU UTILIZATION: STEP = 50.74%, TOTAL = 52.28% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.35 , TOTAL = 739.7 SECONDS ( 12.3 MIN) WALL CLOCK TIME: STEP = 0.35 , TOTAL = 1414.5 SECONDS ( 23.6 MIN) CPU UTILIZATION: STEP = 100.38%, TOTAL = 52.30% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.35 , TOTAL = 740.1 SECONDS ( 12.3 MIN) WALL CLOCK TIME: STEP = 0.34 , TOTAL = 1414.8 SECONDS ( 23.6 MIN) CPU UTILIZATION: STEP = 104.14%, TOTAL = 52.31% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.441125635 -265.441125635 0.000018 5.204E-09 1 0.0000 2 -265.441125639 -0.000000004 0.000007 1.037E-09 1 0.0000 3 -265.441125639 0.000000000 0.000003 3.929E-10 1 0.0000 4 -265.441125639 0.000000000 0.000001 3.455E-11 1 0.0000 5 -265.441125639 0.000000000 0.000000 1.747E-11 1 0.0000 6 -265.441125639 0.000000000 0.000000 1.488E-11 1 0.0000 7 -265.441125639 0.000000000 0.000000 2.909E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.4411256392 AFTER 7 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 7.26 , TOTAL = 747.3 SECONDS ( 12.5 MIN) WALL CLOCK TIME: STEP = 15.09 , TOTAL = 1429.9 SECONDS ( 23.8 MIN) CPU UTILIZATION: STEP = 48.11%, TOTAL = 52.26% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.29 , TOTAL = 747.6 SECONDS ( 12.5 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 1430.2 SECONDS ( 23.8 MIN) CPU UTILIZATION: STEP = 100.47%, TOTAL = 52.27% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.35 , TOTAL = 748.0 SECONDS ( 12.5 MIN) WALL CLOCK TIME: STEP = 0.33 , TOTAL = 1430.5 SECONDS ( 23.8 MIN) CPU UTILIZATION: STEP = 106.04%, TOTAL = 52.29% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.441251502 -265.441251502 0.000018 5.343E-09 1 0.0000 2 -265.441251506 -0.000000004 0.000007 1.093E-09 1 0.0000 3 -265.441251506 0.000000000 0.000003 4.305E-10 1 0.0000 4 -265.441251506 0.000000000 0.000001 4.117E-11 1 0.0000 5 -265.441251506 0.000000000 0.000000 2.234E-11 1 0.0000 6 -265.441251506 0.000000000 0.000000 1.969E-11 1 0.0000 7 -265.441251506 0.000000000 0.000000 3.990E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.4412515063 AFTER 7 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 8.38 , TOTAL = 756.3 SECONDS ( 12.6 MIN) WALL CLOCK TIME: STEP = 15.02 , TOTAL = 1445.5 SECONDS ( 24.1 MIN) CPU UTILIZATION: STEP = 55.80%, TOTAL = 52.32% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.28 , TOTAL = 756.6 SECONDS ( 12.6 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 1445.8 SECONDS ( 24.1 MIN) CPU UTILIZATION: STEP = 96.99%, TOTAL = 52.33% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.33 , TOTAL = 757.0 SECONDS ( 12.6 MIN) WALL CLOCK TIME: STEP = 0.31 , TOTAL = 1446.1 SECONDS ( 24.1 MIN) CPU UTILIZATION: STEP = 106.41%, TOTAL = 52.34% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.441014618 -265.441014618 0.000030 2.034E-08 1 0.0000 2 -265.441014634 -0.000000016 0.000018 5.429E-09 1 0.0000 3 -265.441014636 -0.000000002 0.000004 7.063E-10 1 0.0000 4 -265.441014636 0.000000000 0.000003 3.048E-11 1 0.0000 5 -265.441014636 0.000000000 0.000001 1.670E-11 1 0.0000 6 -265.441014636 0.000000000 0.000000 1.769E-11 1 0.0000 7 -265.441014636 0.000000000 0.000000 4.082E-12 1 0.0000 8 -265.441014636 0.000000000 0.000000 2.367E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.4410146363 AFTER 8 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 12.09 , TOTAL = 769.0 SECONDS ( 12.8 MIN) WALL CLOCK TIME: STEP = 19.22 , TOTAL = 1465.3 SECONDS ( 24.4 MIN) CPU UTILIZATION: STEP = 62.92%, TOTAL = 52.48% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.31 , TOTAL = 769.4 SECONDS ( 12.8 MIN) WALL CLOCK TIME: STEP = 0.32 , TOTAL = 1465.7 SECONDS ( 24.4 MIN) CPU UTILIZATION: STEP = 97.62%, TOTAL = 52.49% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.33 , TOTAL = 769.7 SECONDS ( 12.8 MIN) WALL CLOCK TIME: STEP = 0.32 , TOTAL = 1466.0 SECONDS ( 24.4 MIN) CPU UTILIZATION: STEP = 102.14%, TOTAL = 52.50% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.441029707 -265.441029707 0.000026 6.155E-09 1 0.0000 2 -265.441029711 -0.000000004 0.000006 2.772E-09 1 0.0000 3 -265.441029712 -0.000000001 0.000004 4.029E-10 1 0.0000 4 -265.441029712 0.000000000 0.000001 1.084E-10 1 0.0000 5 -265.441029712 0.000000000 0.000001 5.186E-11 1 0.0000 6 -265.441029712 0.000000000 0.000000 3.052E-11 1 0.0000 7 -265.441029712 0.000000000 0.000000 6.261E-12 1 0.0000 8 -265.441029712 0.000000000 0.000000 1.775E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.4410297120 AFTER 8 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 8.99 , TOTAL = 778.7 SECONDS ( 13.0 MIN) WALL CLOCK TIME: STEP = 15.47 , TOTAL = 1481.5 SECONDS ( 24.7 MIN) CPU UTILIZATION: STEP = 58.11%, TOTAL = 52.56% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.35 , TOTAL = 779.0 SECONDS ( 13.0 MIN) WALL CLOCK TIME: STEP = 0.35 , TOTAL = 1481.8 SECONDS ( 24.7 MIN) CPU UTILIZATION: STEP = 100.38%, TOTAL = 52.57% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.34 , TOTAL = 779.4 SECONDS ( 13.0 MIN) WALL CLOCK TIME: STEP = 0.33 , TOTAL = 1482.1 SECONDS ( 24.7 MIN) CPU UTILIZATION: STEP = 103.01%, TOTAL = 52.58% Norm(a2) = 0.1681258831 Norm(b2) = 0.0618999302 Norm(a1) = 0.1652470398 Norm(b1) = 0.0634193956 Alpha(a2,b2) = 0.2110554326 Alpha(a1,b1) = 0.1334009762 Alpha(a1,a2) = 0.9991133692 Alpha(b1,b2) = 0.9973831077 Alpha(a1,b2) = 0.1877472053 Alpha(a2,b1) = 0.1554371863 Lambda 1 = 7.2310844536 Lambda 2 = 0.8621882941 Lambda sc = 0.9667181853 Lambda = 0.9667181853 DELTA ENERGY IS 0.188219943441 NSERCH= 13 ENERGY= -265.3331165 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 HYDROGEN 1.0 -0.0023128 0.0138162 0.0000000 2 OXYGEN 8.0 0.0144122 0.0171742 0.0000000 3 CARBON 6.0 -0.0449761 -0.0490593 0.0000000 4 CARBON 6.0 0.0424435 0.0233127 0.0000000 5 CARBON 6.0 0.0103786 0.0390977 0.0000000 6 OXYGEN 8.0 -0.0170464 -0.0445437 0.0000000 7 HYDROGEN 1.0 0.0001838 -0.0003555 0.0000000 8 HYDROGEN 1.0 -0.0020595 0.0014207 0.0000000 9 HYDROGEN 1.0 -0.0010232 -0.0008630 0.0000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 SYM.CRD. 1.8747264 -0.0234180 2 SYM.CRD. -0.2136758 0.0157155 3 SYM.CRD. 0.4369675 -0.0039389 4 SYM.CRD. 0.5169227 -0.0124031 5 SYM.CRD. -2.9169805 -0.0019865 6 SYM.CRD. -1.3319245 0.0265201 7 SYM.CRD. 0.0000000 0.0000000 8 SYM.CRD. 0.0000000 0.0000000 9 SYM.CRD. -0.8197521 -0.0029641 10 SYM.CRD. -0.0454896 0.0140379 11 SYM.CRD. 0.0000000 0.0000000 12 SYM.CRD. 0.1116838 -0.0148599 13 SYM.CRD. 0.2538245 -0.0223228 14 SYM.CRD. -0.2088247 -0.0084871 15 SYM.CRD. -0.1178082 -0.0317918 16 SYM.CRD. -0.1839708 -0.0281559 17 SYM.CRD. 0.0710416 0.0221671 18 SYM.CRD. 0.0000000 0.0000000 19 SYM.CRD. -0.0293844 0.0079881 20 SYM.CRD. 0.0000000 0.0000000 21 SYM.CRD. 0.0000000 0.0000000 MAXIMUM GRADIENT = 0.0317918 RMS GRADIENT = 0.0154730 HESSIAN UPDATED USING THE BFGS FORMULA RADIUS OF STEP TAKEN= 0.06883 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00004738 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00145825 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.02376013 TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.07 , TOTAL = 779.4 SECONDS ( 13.0 MIN) WALL CLOCK TIME: STEP = 0.08 , TOTAL = 1482.2 SECONDS ( 24.7 MIN) CPU UTILIZATION: STEP = 87.30%, TOTAL = 52.59% NSERCH= 14 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -0.2771133307 -0.0252183554 0.0000000000 OXYGEN 8.0 0.7808554468 -0.3042778623 0.0000000000 CARBON 6.0 0.8520971537 -1.5813082862 0.0000000000 CARBON 6.0 -0.3583506785 -2.3565161542 0.0000000000 CARBON 6.0 -1.7182771668 -1.6100735800 0.0000000000 OXYGEN 8.0 -1.6826075352 -0.3544391523 0.0000000000 HYDROGEN 1.0 1.8325217844 -2.0191884299 0.0000000000 HYDROGEN 1.0 -2.6295896373 -2.1803685310 0.0000000000 HYDROGEN 1.0 -0.2990198439 -3.4280236252 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -0.2771133307 -0.0252183554 0.0000000000 OXYGEN 8.0 0.7808554468 -0.3042778623 0.0000000000 CARBON 6.0 0.8520971537 -1.5813082862 0.0000000000 CARBON 6.0 -0.3583506785 -2.3565161542 0.0000000000 CARBON 6.0 -1.7182771668 -1.6100735800 0.0000000000 OXYGEN 8.0 -1.6826075352 -0.3544391523 0.0000000000 HYDROGEN 1.0 1.8325217844 -2.0191884299 0.0000000000 HYDROGEN 1.0 -2.6295896373 -2.1803685310 0.0000000000 HYDROGEN 1.0 -0.2990198439 -3.4280236252 0.0000000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 1 2 2.0676505 1.0941536 2 STRETCH 1 6 2.7278902 1.4435374 3 STRETCH 2 3 2.4169899 1.2790161 4 STRETCH 3 4 2.7163003 1.4374043 5 STRETCH 3 7 2.0291218 1.0737651 6 STRETCH 4 5 2.9315593 1.5513145 7 STRETCH 4 9 2.0279572 1.0731488 8 STRETCH 5 6 2.3737622 1.2561410 9 STRETCH 5 8 2.0315449 1.0750473 10 BEND 1 2 3 1.8844208 107.9693614 11 BEND 1 6 5 1.8292865 104.8103958 12 BEND 2 1 6 2.6536072 152.0404943 13 BEND 2 3 4 2.0846857 119.4436930 14 BEND 2 3 7 2.0465676 117.2596856 15 BEND 3 4 5 2.0699876 118.6015557 16 BEND 3 4 9 2.0851001 119.4674341 17 BEND 4 3 7 2.1519320 123.2966214 18 BEND 4 5 6 2.0443827 117.1344997 19 BEND 4 5 8 2.0804353 119.2001650 20 BEND 5 4 9 2.1280976 121.9310102 21 BEND 6 5 8 2.1583673 123.6653353 22 TORSION 1 2 3 4 0.0000000 0.0000000 23 TORSION 1 6 5 4 0.0000000 0.0000000 24 TORSION 2 1 6 5 0.0000000 0.0000000 25 TORSION 2 3 4 5 0.0000000 0.0000000 26 TORSION 3 2 1 6 0.0000000 0.0000000 27 TORSION 3 4 5 6 0.0000000 0.0000000 28 TORSION 7 3 4 9 0.0000000 0.0000000 29 TORSION 8 5 4 9 0.0000000 0.0000000 30 PLA.BEND 1 2 3 7 0.0000000 0.0000000 31 PLA.BEND 1 6 5 8 0.0000000 0.0000000 32 PLA.BEND 2 3 4 9 0.0000000 0.0000000 33 PLA.BEND 3 4 5 8 0.0000000 0.0000000 34 PLA.BEND 5 4 3 7 0.0000000 0.0000000 35 PLA.BEND 6 5 4 9 0.0000000 0.0000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ HYDROGEN OXYGEN CARBON CARBON 1 HYDROGEN 0.0000000 1.0941536 * 1.9226368 * 2.3327128 * 2 OXYGEN 1.0941536 * 0.0000000 1.2790161 * 2.3472266 * 3 CARBON 1.9226368 * 1.2790161 * 0.0000000 1.4374043 * 4 CARBON 2.3327128 * 2.3472266 * 1.4374043 * 0.0000000 5 CARBON 2.1421296 * 2.8197103 * 2.5705353 * 1.5513145 * 6 OXYGEN 1.4435374 * 2.4639736 * 2.8160142 * 2.4004101 * 7 HYDROGEN 2.9028395 * 2.0116959 * 1.0737651 * 2.2166895 * 8 HYDROGEN 3.1904258 3.8924095 3.5328482 2.2780593 * 9 HYDROGEN 3.4028758 3.3051351 2.1761038 * 1.0731488 * CARBON OXYGEN HYDROGEN HYDROGEN 1 HYDROGEN 2.1421296 * 1.4435374 * 2.9028395 * 3.1904258 2 OXYGEN 2.8197103 * 2.4639736 * 2.0116959 * 3.8924095 3 CARBON 2.5705353 * 2.8160142 * 1.0737651 * 3.5328482 4 CARBON 1.5513145 * 2.4004101 * 2.2166895 * 2.2780593 * 5 CARBON 0.0000000 1.2561410 * 3.5742899 1.0750473 * 6 OXYGEN 1.2561410 * 0.0000000 3.8894118 2.0568892 * 7 HYDROGEN 3.5742899 3.8894118 0.0000000 4.4650215 8 HYDROGEN 1.0750473 * 2.0568892 * 4.4650215 0.0000000 9 HYDROGEN 2.3063464 * 3.3706433 2.5550511 * 2.6435202 * HYDROGEN 1 HYDROGEN 3.4028758 2 OXYGEN 3.3051351 3 CARBON 2.1761038 * 4 CARBON 1.0731488 * 5 CARBON 2.3063464 * 6 OXYGEN 3.3706433 7 HYDROGEN 2.5550511 * 8 HYDROGEN 2.6435202 * 9 HYDROGEN 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.20 , TOTAL = 779.6 SECONDS ( 13.0 MIN) WALL CLOCK TIME: STEP = 0.19 , TOTAL = 1482.4 SECONDS ( 24.7 MIN) CPU UTILIZATION: STEP = 103.68%, TOTAL = 52.59% CONDITION NUMBER OF OVERLAP MATRIX IS: 3.16366354E+00 ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.50 , TOTAL = 780.1 SECONDS ( 13.0 MIN) WALL CLOCK TIME: STEP = 0.51 , TOTAL = 1482.9 SECONDS ( 24.7 MIN) CPU UTILIZATION: STEP = 97.50%, TOTAL = 52.61% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.439455256 -265.439455256 0.005545 8.029E-05 1 0.0000 2 -265.439675958 -0.000220702 0.001772 2.962E-05 1 0.0000 3 -265.439700880 -0.000024922 0.001070 6.401E-06 1 0.0000 4 -265.439706687 -0.000005807 0.000258 5.142E-06 1 0.0000 5 -265.439707488 -0.000000801 0.000112 6.689E-06 1 0.0000 6 -265.439707704 -0.000000215 0.000045 9.331E-07 1 0.0000 7 -265.439707722 -0.000000019 0.000023 3.866E-07 1 0.0000 8 -265.439707728 -0.000000006 0.000009 2.658E-07 1 0.0000 9 -265.439707730 -0.000000001 0.000002 4.919E-08 1 0.0000 10 -265.439707730 0.000000000 0.000002 1.320E-08 1 0.0000 11 -265.439707730 0.000000000 0.000001 3.717E-10 1 0.0000 12 -265.439707730 0.000000000 0.000000 8.725E-11 1 0.0000 13 -265.439707730 0.000000000 0.000000 2.305E-11 1 0.0000 14 -265.439707730 0.000000000 0.000000 1.419E-11 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.4397077301 AFTER 14 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 15.74 , TOTAL = 795.9 SECONDS ( 13.3 MIN) WALL CLOCK TIME: STEP = 26.96 , TOTAL = 1509.9 SECONDS ( 25.2 MIN) CPU UTILIZATION: STEP = 58.39%, TOTAL = 52.71% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.11 , TOTAL = 796.0 SECONDS ( 13.3 MIN) WALL CLOCK TIME: STEP = 0.33 , TOTAL = 1510.2 SECONDS ( 25.2 MIN) CPU UTILIZATION: STEP = 33.58%, TOTAL = 52.71% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.12 , TOTAL = 796.1 SECONDS ( 13.3 MIN) WALL CLOCK TIME: STEP = 0.32 , TOTAL = 1510.5 SECONDS ( 25.2 MIN) CPU UTILIZATION: STEP = 37.49%, TOTAL = 52.70% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.439832682 -265.439832682 0.000019 5.242E-09 1 0.0000 2 -265.439832686 -0.000000004 0.000007 1.075E-09 1 0.0000 3 -265.439832687 0.000000000 0.000003 3.914E-10 1 0.0000 4 -265.439832687 0.000000000 0.000001 3.230E-11 1 0.0000 5 -265.439832687 0.000000000 0.000000 1.736E-11 1 0.0000 6 -265.439832687 0.000000000 0.000000 1.388E-11 1 0.0000 7 -265.439832687 0.000000000 0.000000 2.815E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.4398326867 AFTER 7 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 7.62 , TOTAL = 803.7 SECONDS ( 13.4 MIN) WALL CLOCK TIME: STEP = 14.01 , TOTAL = 1524.5 SECONDS ( 25.4 MIN) CPU UTILIZATION: STEP = 54.39%, TOTAL = 52.72% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.30 , TOTAL = 804.0 SECONDS ( 13.4 MIN) WALL CLOCK TIME: STEP = 0.30 , TOTAL = 1524.8 SECONDS ( 25.4 MIN) CPU UTILIZATION: STEP = 100.84%, TOTAL = 52.73% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.33 , TOTAL = 804.4 SECONDS ( 13.4 MIN) WALL CLOCK TIME: STEP = 0.33 , TOTAL = 1525.2 SECONDS ( 25.4 MIN) CPU UTILIZATION: STEP = 101.14%, TOTAL = 52.74% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.439957461 -265.439957461 0.000019 5.389E-09 1 0.0000 2 -265.439957465 -0.000000004 0.000007 1.135E-09 1 0.0000 3 -265.439957465 0.000000000 0.000003 4.302E-10 1 0.0000 4 -265.439957465 0.000000000 0.000001 3.892E-11 1 0.0000 5 -265.439957465 0.000000000 0.000000 2.242E-11 1 0.0000 6 -265.439957465 0.000000000 0.000000 1.853E-11 1 0.0000 7 -265.439957465 0.000000000 0.000000 3.908E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.4399574651 AFTER 7 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 7.18 , TOTAL = 811.5 SECONDS ( 13.5 MIN) WALL CLOCK TIME: STEP = 13.81 , TOTAL = 1539.0 SECONDS ( 25.6 MIN) CPU UTILIZATION: STEP = 51.99%, TOTAL = 52.73% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.10 , TOTAL = 811.6 SECONDS ( 13.5 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 1539.3 SECONDS ( 25.7 MIN) CPU UTILIZATION: STEP = 34.64%, TOTAL = 52.73% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.12 , TOTAL = 811.8 SECONDS ( 13.5 MIN) WALL CLOCK TIME: STEP = 0.32 , TOTAL = 1539.6 SECONDS ( 25.7 MIN) CPU UTILIZATION: STEP = 37.49%, TOTAL = 52.73% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.439721936 -265.439721936 0.000031 2.014E-08 1 0.0000 2 -265.439721952 -0.000000016 0.000018 5.531E-09 1 0.0000 3 -265.439721954 -0.000000002 0.000004 6.677E-10 1 0.0000 4 -265.439721954 0.000000000 0.000003 2.578E-11 1 0.0000 5 -265.439721954 0.000000000 0.000001 1.239E-11 1 0.0000 6 -265.439721954 0.000000000 0.000000 1.185E-11 1 0.0000 7 -265.439721954 0.000000000 0.000000 2.735E-12 1 0.0000 8 -265.439721954 0.000000000 0.000000 1.278E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.4397219542 AFTER 8 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 8.86 , TOTAL = 820.6 SECONDS ( 13.7 MIN) WALL CLOCK TIME: STEP = 16.04 , TOTAL = 1555.6 SECONDS ( 25.9 MIN) CPU UTILIZATION: STEP = 55.25%, TOTAL = 52.75% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.29 , TOTAL = 820.9 SECONDS ( 13.7 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 1555.9 SECONDS ( 25.9 MIN) CPU UTILIZATION: STEP = 100.90%, TOTAL = 52.76% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.32 , TOTAL = 821.2 SECONDS ( 13.7 MIN) WALL CLOCK TIME: STEP = 0.31 , TOTAL = 1556.2 SECONDS ( 25.9 MIN) CPU UTILIZATION: STEP = 101.87%, TOTAL = 52.77% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.439736204 -265.439736204 0.000026 6.140E-09 1 0.0000 2 -265.439736208 -0.000000004 0.000006 2.718E-09 1 0.0000 3 -265.439736208 -0.000000001 0.000004 3.870E-10 1 0.0000 4 -265.439736209 0.000000000 0.000001 1.061E-10 1 0.0000 5 -265.439736209 0.000000000 0.000001 5.324E-11 1 0.0000 6 -265.439736209 0.000000000 0.000000 2.911E-11 1 0.0000 7 -265.439736209 0.000000000 0.000000 5.864E-12 1 0.0000 8 -265.439736209 0.000000000 0.000000 1.506E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.4397362086 AFTER 8 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 8.58 , TOTAL = 829.8 SECONDS ( 13.8 MIN) WALL CLOCK TIME: STEP = 15.48 , TOTAL = 1571.7 SECONDS ( 26.2 MIN) CPU UTILIZATION: STEP = 55.43%, TOTAL = 52.80% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.33 , TOTAL = 830.1 SECONDS ( 13.8 MIN) WALL CLOCK TIME: STEP = 0.33 , TOTAL = 1572.0 SECONDS ( 26.2 MIN) CPU UTILIZATION: STEP = 100.83%, TOTAL = 52.81% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.35 , TOTAL = 830.5 SECONDS ( 13.8 MIN) WALL CLOCK TIME: STEP = 0.35 , TOTAL = 1572.4 SECONDS ( 26.2 MIN) CPU UTILIZATION: STEP = 101.10%, TOTAL = 52.82% Norm(a2) = 0.1702728209 Norm(b2) = 0.0602517532 Norm(a1) = 0.1681258831 Norm(b1) = 0.0618999302 Alpha(a2,b2) = 0.2841394670 Alpha(a1,b1) = 0.2110554326 Alpha(a1,a2) = 0.9990592026 Alpha(b1,b2) = 0.9973784550 Alpha(a1,b2) = 0.2602809763 Alpha(a2,b1) = 0.2335087726 Lambda 1 = 7.3994928505 Lambda 2 = 0.6352110090 Lambda sc = 0.6533609924 Lambda = 0.6533609924 DELTA ENERGY IS 0.185673329225 NSERCH= 14 ENERGY= -265.3922873 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 HYDROGEN 1.0 -0.0113652 0.0139589 0.0000000 2 OXYGEN 8.0 0.0160381 0.0067135 0.0000000 3 CARBON 6.0 -0.0162133 -0.0310649 0.0000000 4 CARBON 6.0 0.0345172 0.0086748 0.0000000 5 CARBON 6.0 -0.0156670 0.0240085 0.0000000 6 OXYGEN 8.0 -0.0076534 -0.0218514 0.0000000 7 HYDROGEN 1.0 0.0000215 0.0000419 0.0000000 8 HYDROGEN 1.0 0.0000895 0.0003963 0.0000000 9 HYDROGEN 1.0 0.0002326 -0.0008777 0.0000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 SYM.CRD. 1.8808519 -0.0045416 2 SYM.CRD. -0.2113315 0.0133571 3 SYM.CRD. 0.4392901 0.0051230 4 SYM.CRD. 0.5073486 -0.0079644 5 SYM.CRD. -2.9143528 -0.0128164 6 SYM.CRD. -1.3289421 0.0080588 7 SYM.CRD. 0.0000000 0.0000000 8 SYM.CRD. 0.0000000 0.0000000 9 SYM.CRD. -0.8143796 -0.0050342 10 SYM.CRD. -0.0596924 0.0129381 11 SYM.CRD. 0.0000000 0.0000000 12 SYM.CRD. 0.1091712 -0.0150769 13 SYM.CRD. 0.2567044 -0.0122997 14 SYM.CRD. -0.1823658 -0.0008225 15 SYM.CRD. -0.1102861 -0.0200920 16 SYM.CRD. -0.1782549 -0.0066705 17 SYM.CRD. 0.0806546 0.0178641 18 SYM.CRD. 0.0000000 0.0000000 19 SYM.CRD. -0.0227676 0.0099455 20 SYM.CRD. 0.0000000 0.0000000 21 SYM.CRD. 0.0000000 0.0000000 MAXIMUM GRADIENT = 0.0200920 RMS GRADIENT = 0.0096514 HESSIAN UPDATED USING THE BFGS FORMULA RADIUS OF STEP TAKEN= 0.06828 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00004558 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00157404 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.02577452 TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.13 , TOTAL = 830.6 SECONDS ( 13.8 MIN) WALL CLOCK TIME: STEP = 0.13 , TOTAL = 1572.5 SECONDS ( 26.2 MIN) CPU UTILIZATION: STEP = 103.02%, TOTAL = 52.82% NSERCH= 15 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -0.2991184544 -0.0359719982 0.0000000000 OXYGEN 8.0 0.7725946868 -0.3051215665 0.0000000000 CARBON 6.0 0.8529217715 -1.5802605365 0.0000000000 CARBON 6.0 -0.3562250477 -2.3597721016 0.0000000000 CARBON 6.0 -1.7193004703 -1.6095338795 0.0000000000 OXYGEN 8.0 -1.6744606709 -0.3520749630 0.0000000000 HYDROGEN 1.0 1.8346491325 -2.0155656704 0.0000000000 HYDROGEN 1.0 -2.6332199512 -2.1743231839 0.0000000000 HYDROGEN 1.0 -0.2966479534 -3.4312027743 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -0.2991184544 -0.0359719982 0.0000000000 OXYGEN 8.0 0.7725946868 -0.3051215665 0.0000000000 CARBON 6.0 0.8529217715 -1.5802605365 0.0000000000 CARBON 6.0 -0.3562250477 -2.3597721016 0.0000000000 CARBON 6.0 -1.7193004703 -1.6095338795 0.0000000000 OXYGEN 8.0 -1.6744606709 -0.3520749630 0.0000000000 HYDROGEN 1.0 1.8346491325 -2.0155656704 0.0000000000 HYDROGEN 1.0 -2.6332199512 -2.1743231839 0.0000000000 HYDROGEN 1.0 -0.2966479534 -3.4312027743 0.0000000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 1 2 2.0881349 1.1049935 2 STRETCH 1 6 2.6667826 1.4112007 3 STRETCH 2 3 2.4144397 1.2776666 4 STRETCH 3 4 2.7186283 1.4386363 5 STRETCH 3 7 2.0293925 1.0739084 6 STRETCH 4 5 2.9402290 1.5559023 7 STRETCH 4 9 2.0278381 1.0730858 8 STRETCH 5 6 2.3777631 1.2582581 9 STRETCH 5 8 2.0302340 1.0743537 10 BEND 1 2 3 1.8797589 107.7022497 11 BEND 1 6 5 1.8323528 104.9860805 12 BEND 2 1 6 2.6696293 152.9584894 13 BEND 2 3 4 2.0805102 119.2044545 14 BEND 2 3 7 2.0510659 117.5174219 15 BEND 3 4 5 2.0658160 118.3625391 16 BEND 3 4 9 2.0878739 119.6263613 17 BEND 4 3 7 2.1516092 123.2781237 18 BEND 4 5 6 2.0383035 116.7861870 19 BEND 4 5 8 2.0849020 119.4560865 20 BEND 5 4 9 2.1294954 122.0110997 21 BEND 6 5 8 2.1599798 123.7577266 22 TORSION 1 2 3 4 0.0000000 0.0000000 23 TORSION 1 6 5 4 0.0000000 0.0000000 24 TORSION 2 1 6 5 0.0000000 0.0000000 25 TORSION 2 3 4 5 0.0000000 0.0000000 26 TORSION 3 2 1 6 0.0000000 0.0000000 27 TORSION 3 4 5 6 0.0000000 0.0000000 28 TORSION 7 3 4 9 0.0000000 0.0000000 29 TORSION 8 5 4 9 0.0000000 0.0000000 30 PLA.BEND 1 2 3 7 0.0000000 0.0000000 31 PLA.BEND 1 6 5 8 0.0000000 0.0000000 32 PLA.BEND 2 3 4 9 0.0000000 0.0000000 33 PLA.BEND 3 4 5 8 0.0000000 0.0000000 34 PLA.BEND 5 4 3 7 0.0000000 0.0000000 35 PLA.BEND 6 5 4 9 0.0000000 0.0000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ HYDROGEN OXYGEN CARBON CARBON 1 HYDROGEN 0.0000000 1.1049935 * 1.9266613 * 2.3245017 * 2 OXYGEN 1.1049935 * 0.0000000 1.2776666 * 2.3443171 * 3 CARBON 1.9266613 * 1.2776666 * 0.0000000 1.4386363 * 4 CARBON 2.3245017 * 2.3443171 * 1.4386363 * 0.0000000 5 CARBON 2.1196731 * 2.8126559 * 2.5723888 * 1.5559023 * 6 OXYGEN 1.4112007 * 2.4475058 * 2.8100003 * 2.4017895 * 7 HYDROGEN 2.9106280 * 2.0133501 * 1.0739084 * 2.2177483 * 8 HYDROGEN 3.1655293 3.8850339 3.5363957 2.2845343 * 9 HYDROGEN 3.3952317 3.3038861 2.1788753 * 1.0730858 * CARBON OXYGEN HYDROGEN HYDROGEN 1 HYDROGEN 2.1196731 * 1.4112007 * 2.9106280 * 3.1655293 2 OXYGEN 2.8126559 * 2.4475058 * 2.0133501 * 3.8850339 3 CARBON 2.5723888 * 2.8100003 * 1.0739084 * 3.5363957 4 CARBON 1.5559023 * 2.4017895 * 2.2177483 * 2.2845343 * 5 CARBON 0.0000000 1.2582581 * 3.5770686 1.0743537 * 6 OXYGEN 1.2582581 * 0.0000000 3.8834331 2.0590794 * 7 HYDROGEN 3.5770686 3.8834331 0.0000000 4.4706888 8 HYDROGEN 1.0743537 * 2.0590794 * 4.4706888 0.0000000 9 HYDROGEN 2.3113671 * 3.3733360 2.5586042 * 2.6531707 * HYDROGEN 1 HYDROGEN 3.3952317 2 OXYGEN 3.3038861 3 CARBON 2.1788753 * 4 CARBON 1.0730858 * 5 CARBON 2.3113671 * 6 OXYGEN 3.3733360 7 HYDROGEN 2.5586042 * 8 HYDROGEN 2.6531707 * 9 HYDROGEN 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.28 , TOTAL = 830.9 SECONDS ( 13.8 MIN) WALL CLOCK TIME: STEP = 0.27 , TOTAL = 1572.8 SECONDS ( 26.2 MIN) CPU UTILIZATION: STEP = 102.23%, TOTAL = 52.83% CONDITION NUMBER OF OVERLAP MATRIX IS: 3.16319074E+00 ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.54 , TOTAL = 831.4 SECONDS ( 13.9 MIN) WALL CLOCK TIME: STEP = 0.54 , TOTAL = 1573.3 SECONDS ( 26.2 MIN) CPU UTILIZATION: STEP = 99.65%, TOTAL = 52.85% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.438256059 -265.438256059 0.005310 8.283E-05 1 0.0000 2 -265.438484236 -0.000228178 0.001999 3.089E-05 1 0.0000 3 -265.438510783 -0.000026547 0.001159 6.619E-06 1 0.0000 4 -265.438517001 -0.000006218 0.000277 5.188E-06 1 0.0000 5 -265.438517866 -0.000000866 0.000124 6.347E-06 1 0.0000 6 -265.438518088 -0.000000221 0.000043 9.079E-07 1 0.0000 7 -265.438518106 -0.000000018 0.000023 3.942E-07 1 0.0000 8 -265.438518112 -0.000000006 0.000009 2.322E-07 1 0.0000 9 -265.438518114 -0.000000001 0.000002 4.866E-08 1 0.0000 10 -265.438518114 0.000000000 0.000002 1.334E-08 1 0.0000 11 -265.438518114 0.000000000 0.000001 4.584E-10 1 0.0000 12 -265.438518114 0.000000000 0.000000 9.681E-11 1 0.0000 13 -265.438518114 0.000000000 0.000000 2.844E-11 1 0.0000 14 -265.438518114 0.000000000 0.000000 1.709E-11 1 0.0000 15 -265.438518114 0.000000000 0.000000 3.140E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.4385181138 AFTER 15 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 18.36 , TOTAL = 849.8 SECONDS ( 14.2 MIN) WALL CLOCK TIME: STEP = 31.79 , TOTAL = 1605.1 SECONDS ( 26.8 MIN) CPU UTILIZATION: STEP = 57.76%, TOTAL = 52.94% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.14 , TOTAL = 849.9 SECONDS ( 14.2 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 1605.4 SECONDS ( 26.8 MIN) CPU UTILIZATION: STEP = 48.70%, TOTAL = 52.94% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.17 , TOTAL = 850.1 SECONDS ( 14.2 MIN) WALL CLOCK TIME: STEP = 0.32 , TOTAL = 1605.7 SECONDS ( 26.8 MIN) CPU UTILIZATION: STEP = 53.11%, TOTAL = 52.94% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.438642023 -265.438642023 0.000019 5.381E-09 1 0.0000 2 -265.438642027 -0.000000004 0.000007 1.159E-09 1 0.0000 3 -265.438642028 0.000000000 0.000003 4.149E-10 1 0.0000 4 -265.438642028 0.000000000 0.000001 3.436E-11 1 0.0000 5 -265.438642028 0.000000000 0.000000 2.034E-11 1 0.0000 6 -265.438642028 0.000000000 0.000000 1.544E-11 1 0.0000 7 -265.438642028 0.000000000 0.000000 3.347E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.4386420276 AFTER 7 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 7.10 , TOTAL = 857.2 SECONDS ( 14.3 MIN) WALL CLOCK TIME: STEP = 14.09 , TOTAL = 1619.8 SECONDS ( 27.0 MIN) CPU UTILIZATION: STEP = 50.40%, TOTAL = 52.92% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.11 , TOTAL = 857.3 SECONDS ( 14.3 MIN) WALL CLOCK TIME: STEP = 0.32 , TOTAL = 1620.1 SECONDS ( 27.0 MIN) CPU UTILIZATION: STEP = 34.43%, TOTAL = 52.92% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.15 , TOTAL = 857.5 SECONDS ( 14.3 MIN) WALL CLOCK TIME: STEP = 0.34 , TOTAL = 1620.4 SECONDS ( 27.0 MIN) CPU UTILIZATION: STEP = 44.63%, TOTAL = 52.92% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.438765760 -265.438765760 0.000019 5.457E-09 1 0.0000 2 -265.438765764 -0.000000004 0.000007 1.194E-09 1 0.0000 3 -265.438765765 0.000000000 0.000003 4.372E-10 1 0.0000 4 -265.438765765 0.000000000 0.000001 3.843E-11 1 0.0000 5 -265.438765765 0.000000000 0.000000 2.369E-11 1 0.0000 6 -265.438765765 0.000000000 0.000000 1.825E-11 1 0.0000 7 -265.438765765 0.000000000 0.000000 4.038E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.4387657646 AFTER 7 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 6.83 , TOTAL = 864.3 SECONDS ( 14.4 MIN) WALL CLOCK TIME: STEP = 14.35 , TOTAL = 1634.8 SECONDS ( 27.2 MIN) CPU UTILIZATION: STEP = 47.61%, TOTAL = 52.87% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.16 , TOTAL = 864.5 SECONDS ( 14.4 MIN) WALL CLOCK TIME: STEP = 0.32 , TOTAL = 1635.1 SECONDS ( 27.3 MIN) CPU UTILIZATION: STEP = 49.92%, TOTAL = 52.87% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.16 , TOTAL = 864.6 SECONDS ( 14.4 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 1635.4 SECONDS ( 27.3 MIN) CPU UTILIZATION: STEP = 55.53%, TOTAL = 52.87% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.438531540 -265.438531540 0.000032 1.999E-08 1 0.0000 2 -265.438531555 -0.000000016 0.000018 5.669E-09 1 0.0000 3 -265.438531557 -0.000000002 0.000004 6.409E-10 1 0.0000 4 -265.438531557 0.000000000 0.000003 2.335E-11 1 0.0000 5 -265.438531557 0.000000000 0.000001 9.908E-12 1 0.0000 6 -265.438531557 0.000000000 0.000000 8.348E-12 1 0.0000 7 -265.438531557 0.000000000 0.000000 1.854E-12 1 0.0000 8 -265.438531557 0.000000000 0.000000 6.540E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.4385315573 AFTER 8 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 8.84 , TOTAL = 873.5 SECONDS ( 14.6 MIN) WALL CLOCK TIME: STEP = 15.67 , TOTAL = 1651.1 SECONDS ( 27.5 MIN) CPU UTILIZATION: STEP = 56.43%, TOTAL = 52.90% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.12 , TOTAL = 873.6 SECONDS ( 14.6 MIN) WALL CLOCK TIME: STEP = 0.35 , TOTAL = 1651.4 SECONDS ( 27.5 MIN) CPU UTILIZATION: STEP = 34.44%, TOTAL = 52.90% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.12 , TOTAL = 873.7 SECONDS ( 14.6 MIN) WALL CLOCK TIME: STEP = 0.34 , TOTAL = 1651.8 SECONDS ( 27.5 MIN) CPU UTILIZATION: STEP = 35.71%, TOTAL = 52.90% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.438545025 -265.438545025 0.000027 6.138E-09 1 0.0000 2 -265.438545029 -0.000000004 0.000006 2.692E-09 1 0.0000 3 -265.438545030 -0.000000001 0.000004 3.695E-10 1 0.0000 4 -265.438545030 0.000000000 0.000001 1.045E-10 1 0.0000 5 -265.438545030 0.000000000 0.000000 5.589E-11 1 0.0000 6 -265.438545030 0.000000000 0.000000 2.855E-11 1 0.0000 7 -265.438545030 0.000000000 0.000000 5.685E-12 1 0.0000 8 -265.438545030 0.000000000 0.000000 1.314E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.4385450296 AFTER 8 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 8.77 , TOTAL = 882.5 SECONDS ( 14.7 MIN) WALL CLOCK TIME: STEP = 15.92 , TOTAL = 1667.7 SECONDS ( 27.8 MIN) CPU UTILIZATION: STEP = 55.08%, TOTAL = 52.92% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.33 , TOTAL = 882.8 SECONDS ( 14.7 MIN) WALL CLOCK TIME: STEP = 0.33 , TOTAL = 1668.0 SECONDS ( 27.8 MIN) CPU UTILIZATION: STEP = 101.11%, TOTAL = 52.93% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.33 , TOTAL = 883.1 SECONDS ( 14.7 MIN) WALL CLOCK TIME: STEP = 0.32 , TOTAL = 1668.3 SECONDS ( 27.8 MIN) CPU UTILIZATION: STEP = 103.10%, TOTAL = 52.94% Norm(a2) = 0.1715187337 Norm(b2) = 0.0580777973 Norm(a1) = 0.1702728209 Norm(b1) = 0.0602517532 Alpha(a2,b2) = 0.3536471518 Alpha(a1,b1) = 0.2841394670 Alpha(a1,a2) = 0.9989554874 Alpha(b1,b2) = 0.9971369106 Alpha(a1,b2) = 0.3302942957 Alpha(a2,b1) = 0.3057658579 Lambda 1 = 7.6192223603 Lambda 2 = -1.5074488081 Lambda sc = 0.7209752616 Lambda = 0.7209752616 DELTA ENERGY IS 0.183242008842 NSERCH= 15 ENERGY= -265.3801207 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 HYDROGEN 1.0 -0.0071794 0.0128650 0.0000000 2 OXYGEN 8.0 0.0128977 0.0083565 0.0000000 3 CARBON 6.0 -0.0193013 -0.0324255 0.0000000 4 CARBON 6.0 0.0338200 0.0105840 0.0000000 5 CARBON 6.0 -0.0114664 0.0251732 0.0000000 6 OXYGEN 8.0 -0.0089867 -0.0241687 0.0000000 7 HYDROGEN 1.0 0.0000754 0.0001340 0.0000000 8 HYDROGEN 1.0 -0.0000521 0.0003572 0.0000000 9 HYDROGEN 1.0 0.0001929 -0.0008759 0.0000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 SYM.CRD. 1.8866499 -0.0069284 2 SYM.CRD. -0.2093637 0.0130846 3 SYM.CRD. 0.4414180 0.0032453 4 SYM.CRD. 0.4977721 -0.0079102 5 SYM.CRD. -2.9114751 -0.0099849 6 SYM.CRD. -1.3257612 0.0099252 7 SYM.CRD. 0.0000000 0.0000000 8 SYM.CRD. 0.0000000 0.0000000 9 SYM.CRD. -0.8091540 -0.0039008 10 SYM.CRD. -0.0737099 0.0120200 11 SYM.CRD. 0.0000000 0.0000000 12 SYM.CRD. 0.1065945 -0.0134091 13 SYM.CRD. 0.2594083 -0.0128484 14 SYM.CRD. -0.1559070 -0.0031931 15 SYM.CRD. -0.1022907 -0.0215074 16 SYM.CRD. -0.1730289 -0.0090925 17 SYM.CRD. 0.0897575 0.0174215 18 SYM.CRD. 0.0000000 0.0000000 19 SYM.CRD. -0.0163360 0.0088740 20 SYM.CRD. 0.0000000 0.0000000 21 SYM.CRD. 0.0000000 0.0000000 MAXIMUM GRADIENT = 0.0215074 RMS GRADIENT = 0.0095936 HESSIAN UPDATED USING THE BFGS FORMULA RADIUS OF STEP TAKEN= 0.06986 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00004964 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00177047 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.02779262 TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.16 , TOTAL = 883.3 SECONDS ( 14.7 MIN) WALL CLOCK TIME: STEP = 0.16 , TOTAL = 1668.5 SECONDS ( 27.8 MIN) CPU UTILIZATION: STEP = 99.55%, TOTAL = 52.94% NSERCH= 16 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -0.3205066034 -0.0482484828 0.0000000000 OXYGEN 8.0 0.7630999774 -0.3060660652 0.0000000000 CARBON 6.0 0.8524959376 -1.5785804619 0.0000000000 CARBON 6.0 -0.3545417490 -2.3631740275 0.0000000000 CARBON 6.0 -1.7193035935 -1.6091088016 0.0000000000 OXYGEN 8.0 -1.6645731891 -0.3498728926 0.0000000000 HYDROGEN 1.0 1.8357776142 -2.0107680899 0.0000000000 HYDROGEN 1.0 -2.6360296874 -2.1680380517 0.0000000000 HYDROGEN 1.0 -0.2947473614 -3.4345271131 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -0.3205066034 -0.0482484828 0.0000000000 OXYGEN 8.0 0.7630999774 -0.3060660652 0.0000000000 CARBON 6.0 0.8524959376 -1.5785804619 0.0000000000 CARBON 6.0 -0.3545417490 -2.3631740275 0.0000000000 CARBON 6.0 -1.7193035935 -1.6091088016 0.0000000000 OXYGEN 8.0 -1.6645731891 -0.3498728926 0.0000000000 HYDROGEN 1.0 1.8357776142 -2.0107680899 0.0000000000 HYDROGEN 1.0 -2.6360296874 -2.1680380517 0.0000000000 HYDROGEN 1.0 -0.2947473614 -3.4345271131 0.0000000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 1 2 2.1048809 1.1138551 2 STRETCH 1 6 2.6030880 1.3774949 3 STRETCH 2 3 2.4106301 1.2756506 4 STRETCH 3 4 2.7205013 1.4396274 5 STRETCH 3 7 2.0297003 1.0740712 6 STRETCH 4 5 2.9465120 1.5592271 7 STRETCH 4 9 2.0277146 1.0730204 8 STRETCH 5 6 2.3818574 1.2604247 9 STRETCH 5 8 2.0289609 1.0736800 10 BEND 1 2 3 1.8745150 107.4017996 11 BEND 1 6 5 1.8349867 105.1369931 12 BEND 2 1 6 2.6872556 153.9684066 13 BEND 2 3 4 2.0770464 119.0059954 14 BEND 2 3 7 2.0550505 117.7457228 15 BEND 3 4 5 2.0604265 118.0537423 16 BEND 3 4 9 2.0914285 119.8300244 17 BEND 4 3 7 2.1510883 123.2482819 18 BEND 4 5 6 2.0321403 116.4330630 19 BEND 4 5 8 2.0892904 119.7075226 20 BEND 5 4 9 2.1313303 122.1162332 21 BEND 6 5 8 2.1617546 123.8594144 22 TORSION 1 2 3 4 0.0000000 0.0000000 23 TORSION 1 6 5 4 0.0000000 0.0000009 24 TORSION 2 1 6 5 0.0000000 0.0000000 25 TORSION 2 3 4 5 0.0000000 0.0000000 26 TORSION 3 2 1 6 0.0000000 0.0000000 27 TORSION 3 4 5 6 0.0000000 0.0000000 28 TORSION 7 3 4 9 0.0000000 0.0000000 29 TORSION 8 5 4 9 0.0000000 0.0000000 30 PLA.BEND 1 2 3 7 0.0000000 0.0000000 31 PLA.BEND 1 6 5 8 0.0000000 0.0000000 32 PLA.BEND 2 3 4 9 0.0000000 0.0000000 33 PLA.BEND 3 4 5 8 0.0000000 0.0000000 34 PLA.BEND 5 4 3 7 0.0000000 0.0000000 35 PLA.BEND 6 5 4 9 0.0000000 0.0000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ HYDROGEN OXYGEN CARBON CARBON 1 HYDROGEN 0.0000000 1.1138551 * 1.9281730 * 2.3151757 * 2 OXYGEN 1.1138551 * 0.0000000 1.2756506 * 2.3411143 * 3 CARBON 1.9281730 * 1.2756506 * 0.0000000 1.4396274 * 4 CARBON 2.3151757 * 2.3411143 * 1.4396274 * 0.0000000 5 CARBON 2.0959289 * 2.8036134 * 2.5719807 * 1.5592271 * 6 OXYGEN 1.3774949 * 2.4280684 * 2.8009569 * 2.4019916 * 7 HYDROGEN 2.9156551 * 2.0141118 * 1.0740712 * 2.2184880 * 8 HYDROGEN 3.1392921 3.8756963 3.5379756 2.2898177 * 9 HYDROGEN 3.3863766 3.3024702 2.1819040 * 1.0730204 * CARBON OXYGEN HYDROGEN HYDROGEN 1 HYDROGEN 2.0959289 * 1.3774949 * 2.9156551 * 3.1392921 2 OXYGEN 2.8036134 * 2.4280684 * 2.0141118 * 3.8756963 3 CARBON 2.5719807 * 2.8009569 * 1.0740712 * 3.5379756 4 CARBON 1.5592271 * 2.4019916 * 2.2184880 * 2.2898177 * 5 CARBON 0.0000000 1.2604247 * 3.5776993 1.0736800 * 6 OXYGEN 1.2604247 * 0.0000000 3.8744069 2.0614200 * 7 HYDROGEN 3.5776993 3.8744069 0.0000000 4.4745720 8 HYDROGEN 1.0736800 * 2.0614200 * 4.4745720 0.0000000 9 HYDROGEN 2.3154940 * 3.3751318 2.5624649 * 2.6618786 * HYDROGEN 1 HYDROGEN 3.3863766 2 OXYGEN 3.3024702 3 CARBON 2.1819040 * 4 CARBON 1.0730204 * 5 CARBON 2.3154940 * 6 OXYGEN 3.3751318 7 HYDROGEN 2.5624649 * 8 HYDROGEN 2.6618786 * 9 HYDROGEN 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.20 , TOTAL = 883.5 SECONDS ( 14.7 MIN) WALL CLOCK TIME: STEP = 0.21 , TOTAL = 1668.7 SECONDS ( 27.8 MIN) CPU UTILIZATION: STEP = 95.99%, TOTAL = 52.95% CONDITION NUMBER OF OVERLAP MATRIX IS: 3.16435550E+00 ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.49 , TOTAL = 884.0 SECONDS ( 14.7 MIN) WALL CLOCK TIME: STEP = 0.49 , TOTAL = 1669.2 SECONDS ( 27.8 MIN) CPU UTILIZATION: STEP = 100.63%, TOTAL = 52.96% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.437335330 -265.437335330 0.005471 8.718E-05 1 0.0000 2 -265.437583704 -0.000248374 0.002137 3.280E-05 1 0.0000 3 -265.437612460 -0.000028756 0.001251 7.235E-06 1 0.0000 4 -265.437618957 -0.000006497 0.000313 4.911E-06 1 0.0000 5 -265.437619885 -0.000000929 0.000142 6.160E-06 1 0.0000 6 -265.437620121 -0.000000235 0.000037 8.598E-07 1 0.0000 7 -265.437620138 -0.000000017 0.000022 5.298E-07 1 0.0000 8 -265.437620143 -0.000000006 0.000008 1.459E-07 1 0.0000 9 -265.437620144 -0.000000001 0.000002 4.936E-08 1 0.0000 10 -265.437620145 0.000000000 0.000002 1.017E-08 1 0.0000 11 -265.437620145 0.000000000 0.000001 7.347E-10 1 0.0000 12 -265.437620145 0.000000000 0.000000 9.920E-11 1 0.0000 13 -265.437620145 0.000000000 0.000000 3.650E-11 1 0.0000 14 -265.437620145 0.000000000 0.000000 1.873E-11 1 0.0000 15 -265.437620145 0.000000000 0.000000 3.227E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.4376201446 AFTER 15 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 15.87 , TOTAL = 899.8 SECONDS ( 15.0 MIN) WALL CLOCK TIME: STEP = 30.71 , TOTAL = 1699.9 SECONDS ( 28.3 MIN) CPU UTILIZATION: STEP = 51.68%, TOTAL = 52.94% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.13 , TOTAL = 900.0 SECONDS ( 15.0 MIN) WALL CLOCK TIME: STEP = 0.35 , TOTAL = 1700.2 SECONDS ( 28.3 MIN) CPU UTILIZATION: STEP = 36.97%, TOTAL = 52.93% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.13 , TOTAL = 900.1 SECONDS ( 15.0 MIN) WALL CLOCK TIME: STEP = 0.38 , TOTAL = 1700.6 SECONDS ( 28.3 MIN) CPU UTILIZATION: STEP = 34.38%, TOTAL = 52.93% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.437743143 -265.437743143 0.000019 5.463E-09 1 0.0000 2 -265.437743147 -0.000000004 0.000007 1.229E-09 1 0.0000 3 -265.437743147 0.000000000 0.000003 4.264E-10 1 0.0000 4 -265.437743147 0.000000000 0.000001 3.518E-11 1 0.0000 5 -265.437743147 0.000000000 0.000000 2.236E-11 1 0.0000 6 -265.437743147 0.000000000 0.000000 1.580E-11 1 0.0000 7 -265.437743147 0.000000000 0.000000 3.617E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.4377431474 AFTER 7 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 6.43 , TOTAL = 906.5 SECONDS ( 15.1 MIN) WALL CLOCK TIME: STEP = 14.01 , TOTAL = 1714.6 SECONDS ( 28.6 MIN) CPU UTILIZATION: STEP = 45.91%, TOTAL = 52.87% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.14 , TOTAL = 906.7 SECONDS ( 15.1 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 1714.9 SECONDS ( 28.6 MIN) CPU UTILIZATION: STEP = 48.50%, TOTAL = 52.87% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.19 , TOTAL = 906.9 SECONDS ( 15.1 MIN) WALL CLOCK TIME: STEP = 0.35 , TOTAL = 1715.3 SECONDS ( 28.6 MIN) CPU UTILIZATION: STEP = 53.63%, TOTAL = 52.87% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.437865970 -265.437865970 0.000019 5.540E-09 1 0.0000 2 -265.437865974 -0.000000004 0.000007 1.265E-09 1 0.0000 3 -265.437865974 0.000000000 0.000003 4.487E-10 1 0.0000 4 -265.437865974 0.000000000 0.000001 3.928E-11 1 0.0000 5 -265.437865974 0.000000000 0.000000 2.588E-11 1 0.0000 6 -265.437865974 0.000000000 0.000000 1.849E-11 1 0.0000 7 -265.437865974 0.000000000 0.000000 4.315E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.4378659744 AFTER 7 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 8.73 , TOTAL = 915.6 SECONDS ( 15.3 MIN) WALL CLOCK TIME: STEP = 14.84 , TOTAL = 1730.1 SECONDS ( 28.8 MIN) CPU UTILIZATION: STEP = 58.82%, TOTAL = 52.92% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.15 , TOTAL = 915.8 SECONDS ( 15.3 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 1730.4 SECONDS ( 28.8 MIN) CPU UTILIZATION: STEP = 51.78%, TOTAL = 52.92% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.20 , TOTAL = 915.9 SECONDS ( 15.3 MIN) WALL CLOCK TIME: STEP = 0.38 , TOTAL = 1730.8 SECONDS ( 28.8 MIN) CPU UTILIZATION: STEP = 52.08%, TOTAL = 52.92% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.437632862 -265.437632862 0.000033 1.989E-08 1 0.0000 2 -265.437632878 -0.000000015 0.000018 5.840E-09 1 0.0000 3 -265.437632880 -0.000000002 0.000005 6.243E-10 1 0.0000 4 -265.437632880 0.000000000 0.000002 2.224E-11 1 0.0000 5 -265.437632880 0.000000000 0.000001 8.741E-12 1 0.0000 6 -265.437632880 0.000000000 0.000000 6.487E-12 1 0.0000 7 -265.437632880 0.000000000 0.000000 1.321E-12 1 0.0000 8 -265.437632880 0.000000000 0.000000 3.722E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.4376328800 AFTER 8 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 11.61 , TOTAL = 927.6 SECONDS ( 15.5 MIN) WALL CLOCK TIME: STEP = 21.77 , TOTAL = 1752.5 SECONDS ( 29.2 MIN) CPU UTILIZATION: STEP = 53.33%, TOTAL = 52.93% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.15 , TOTAL = 927.7 SECONDS ( 15.5 MIN) WALL CLOCK TIME: STEP = 0.31 , TOTAL = 1752.9 SECONDS ( 29.2 MIN) CPU UTILIZATION: STEP = 48.82%, TOTAL = 52.93% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.18 , TOTAL = 927.9 SECONDS ( 15.5 MIN) WALL CLOCK TIME: STEP = 0.32 , TOTAL = 1753.2 SECONDS ( 29.2 MIN) CPU UTILIZATION: STEP = 56.40%, TOTAL = 52.93% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.437645639 -265.437645639 0.000027 6.159E-09 1 0.0000 2 -265.437645642 -0.000000004 0.000007 2.699E-09 1 0.0000 3 -265.437645643 -0.000000001 0.000004 3.518E-10 1 0.0000 4 -265.437645643 0.000000000 0.000001 1.039E-10 1 0.0000 5 -265.437645643 0.000000000 0.000000 5.995E-11 1 0.0000 6 -265.437645643 0.000000000 0.000000 2.871E-11 1 0.0000 7 -265.437645643 0.000000000 0.000000 5.739E-12 1 0.0000 8 -265.437645643 0.000000000 0.000000 1.187E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.4376456427 AFTER 8 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 7.67 , TOTAL = 935.6 SECONDS ( 15.6 MIN) WALL CLOCK TIME: STEP = 15.75 , TOTAL = 1768.9 SECONDS ( 29.5 MIN) CPU UTILIZATION: STEP = 48.69%, TOTAL = 52.89% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.10 , TOTAL = 935.7 SECONDS ( 15.6 MIN) WALL CLOCK TIME: STEP = 0.30 , TOTAL = 1769.2 SECONDS ( 29.5 MIN) CPU UTILIZATION: STEP = 33.15%, TOTAL = 52.89% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.12 , TOTAL = 935.8 SECONDS ( 15.6 MIN) WALL CLOCK TIME: STEP = 0.32 , TOTAL = 1769.5 SECONDS ( 29.5 MIN) CPU UTILIZATION: STEP = 37.61%, TOTAL = 52.88% Norm(a2) = 0.1717457645 Norm(b2) = 0.0547025111 Norm(a1) = 0.1715187337 Norm(b1) = 0.0580777973 Alpha(a2,b2) = 0.4200083137 Alpha(a1,b1) = 0.3536471518 Alpha(a1,a2) = 0.9986283552 Alpha(b1,b2) = 0.9953405593 Alpha(a1,b2) = 0.3984104917 Alpha(a2,b1) = 0.3719774199 Lambda 1 = 7.8966847371 Lambda 2 = -0.6197060224 Lambda sc = 0.4026473535 Lambda = 0.4026473535 DELTA ENERGY IS 0.181083260601 NSERCH= 16 ENERGY= -265.4382868 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 HYDROGEN 1.0 -0.0148768 0.0120789 0.0000000 2 OXYGEN 8.0 0.0129895 -0.0007583 0.0000000 3 CARBON 6.0 0.0071730 -0.0158281 0.0000000 4 CARBON 6.0 0.0290682 -0.0037818 0.0000000 5 CARBON 6.0 -0.0393632 0.0120760 0.0000000 6 OXYGEN 8.0 0.0015859 -0.0026708 0.0000000 7 HYDROGEN 1.0 -0.0001538 0.0005537 0.0000000 8 HYDROGEN 1.0 0.0021762 -0.0007263 0.0000000 9 HYDROGEN 1.0 0.0014011 -0.0009433 0.0000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 SYM.CRD. 1.8921755 0.0118081 2 SYM.CRD. -0.2077844 0.0118557 3 SYM.CRD. 0.4427479 0.0117799 4 SYM.CRD. 0.4881231 -0.0037985 5 SYM.CRD. -2.9067166 -0.0198376 6 SYM.CRD. -1.3224601 -0.0079819 7 SYM.CRD. 0.0000000 0.0000000 8 SYM.CRD. 0.0000000 0.0000000 9 SYM.CRD. -0.8031977 -0.0052412 10 SYM.CRD. -0.0893325 0.0098067 11 SYM.CRD. 0.0000000 0.0000000 12 SYM.CRD. 0.1051370 -0.0132809 13 SYM.CRD. 0.2626653 -0.0028304 14 SYM.CRD. -0.1294481 0.0032598 15 SYM.CRD. -0.0938243 -0.0116361 16 SYM.CRD. -0.1682690 0.0121226 17 SYM.CRD. 0.0986559 0.0146083 18 SYM.CRD. 0.0000000 0.0000000 19 SYM.CRD. -0.0100531 0.0116511 20 SYM.CRD. 0.0000000 0.0000000 21 SYM.CRD. 0.0000000 0.0000000 MAXIMUM GRADIENT = 0.0198376 RMS GRADIENT = 0.0093620 HESSIAN UPDATED USING THE BFGS FORMULA RADIUS OF STEP TAKEN= 0.06864 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00004576 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 5 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 6 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 7 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 8 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 9 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00183981 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.02965555 TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.12 , TOTAL = 935.9 SECONDS ( 15.6 MIN) WALL CLOCK TIME: STEP = 0.35 , TOTAL = 1769.9 SECONDS ( 29.5 MIN) CPU UTILIZATION: STEP = 34.03%, TOTAL = 52.88% NSERCH= 17 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -0.3420939630 -0.0595867815 0.0000000000 OXYGEN 8.0 0.7543588583 -0.3068354185 0.0000000000 CARBON 6.0 0.8525450152 -1.5771363610 0.0000000000 CARBON 6.0 -0.3528562492 -2.3664904469 0.0000000000 CARBON 6.0 -1.7196634224 -1.6086028066 0.0000000000 OXYGEN 8.0 -1.6554917961 -0.3478242831 0.0000000000 HYDROGEN 1.0 1.8371550765 -2.0066484884 0.0000000000 HYDROGEN 1.0 -2.6392524275 -2.1616366119 0.0000000000 HYDROGEN 1.0 -0.2930840119 -3.4377439934 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -0.3420939630 -0.0595867815 0.0000000000 OXYGEN 8.0 0.7543588583 -0.3068354185 0.0000000000 CARBON 6.0 0.8525450152 -1.5771363610 0.0000000000 CARBON 6.0 -0.3528562492 -2.3664904469 0.0000000000 CARBON 6.0 -1.7196634224 -1.6086028066 0.0000000000 OXYGEN 8.0 -1.6554917961 -0.3478242831 0.0000000000 HYDROGEN 1.0 1.8371550765 -2.0066484884 0.0000000000 HYDROGEN 1.0 -2.6392524275 -2.1616366119 0.0000000000 HYDROGEN 1.0 -0.2930840119 -3.4377439934 0.0000000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 1 2 2.1240223 1.1239843 2 STRETCH 1 6 2.5410279 1.3446541 3 STRETCH 2 3 2.4076807 1.2740899 4 STRETCH 3 4 2.7228270 1.4408581 5 STRETCH 3 7 2.0299718 1.0742149 6 STRETCH 4 5 2.9533918 1.5628677 7 STRETCH 4 9 2.0275244 1.0729198 8 STRETCH 5 6 2.3856101 1.2624106 9 STRETCH 5 8 2.0278180 1.0730752 10 BEND 1 2 3 1.8697256 107.1273851 11 BEND 1 6 5 1.8376855 105.2916209 12 BEND 2 1 6 2.7037690 154.9145542 13 BEND 2 3 4 2.0734315 118.7988763 14 BEND 2 3 7 2.0592769 117.9878730 15 BEND 3 4 5 2.0555295 117.7731673 16 BEND 3 4 9 2.0948330 120.0250921 17 BEND 4 3 7 2.1504769 123.2132506 18 BEND 4 5 6 2.0262295 116.0943961 19 BEND 4 5 8 2.0938623 119.9694743 20 BEND 5 4 9 2.1328227 122.2017406 21 BEND 6 5 8 2.1630935 123.9361296 22 TORSION 1 2 3 4 0.0000000 0.0000009 23 TORSION 1 6 5 4 0.0000000 0.0000000 24 TORSION 2 1 6 5 0.0000000 0.0000000 25 TORSION 2 3 4 5 0.0000000 0.0000000 26 TORSION 3 2 1 6 0.0000000 0.0000000 27 TORSION 3 4 5 6 0.0000000 0.0000000 28 TORSION 7 3 4 9 0.0000000 0.0000000 29 TORSION 8 5 4 9 0.0000000 0.0000000 30 PLA.BEND 1 2 3 7 0.0000000 0.0000000 31 PLA.BEND 1 6 5 8 0.0000000 0.0000000 32 PLA.BEND 2 3 4 9 0.0000000 0.0000000 33 PLA.BEND 3 4 5 8 0.0000000 0.0000000 34 PLA.BEND 5 4 3 7 0.0000000 0.0000000 35 PLA.BEND 6 5 4 9 0.0000000 0.0000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ HYDROGEN OXYGEN CARBON CARBON 1 HYDROGEN 0.0000000 1.1239843 * 1.9313516 * 2.3069288 * 2 OXYGEN 1.1239843 * 0.0000000 1.2740899 * 2.3383978 * 3 CARBON 1.9313516 * 1.2740899 * 0.0000000 1.4408581 * 4 CARBON 2.3069288 * 2.3383978 * 1.4408581 * 0.0000000 5 CARBON 2.0729564 * 2.7956009 * 2.5724009 * 1.5628677 * 6 OXYGEN 1.3446541 * 2.4101992 * 2.7931088 * 2.4024722 * 7 HYDROGEN 2.9223579 * 2.0153938 * 1.0742149 * 2.2193774 * 8 HYDROGEN 3.1137679 3.8674132 3.5403799 2.2955550 * 9 HYDROGEN 3.3785127 3.3014732 2.1850233 * 1.0729198 * CARBON OXYGEN HYDROGEN HYDROGEN 1 HYDROGEN 2.0729564 * 1.3446541 * 2.9223579 * 3.1137679 2 OXYGEN 2.7956009 * 2.4101992 * 2.0153938 * 3.8674132 3 CARBON 2.5724009 * 2.7931088 * 1.0742149 * 3.5403799 4 CARBON 1.5628677 * 2.4024722 * 2.2193774 * 2.2955550 * 5 CARBON 0.0000000 1.2624106 * 3.5790220 1.0730752 * 6 OXYGEN 1.2624106 * 0.0000000 3.8665592 2.0634195 * 7 HYDROGEN 3.5790220 3.8665592 0.0000000 4.4790898 8 HYDROGEN 1.0730752 * 2.0634195 * 4.4790898 0.0000000 9 HYDROGEN 2.3196737 * 3.3769452 2.5663111 * 2.6707595 * HYDROGEN 1 HYDROGEN 3.3785127 2 OXYGEN 3.3014732 3 CARBON 2.1850233 * 4 CARBON 1.0729198 * 5 CARBON 2.3196737 * 6 OXYGEN 3.3769452 7 HYDROGEN 2.5663111 * 8 HYDROGEN 2.6707595 * 9 HYDROGEN 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.07 , TOTAL = 936.0 SECONDS ( 15.6 MIN) WALL CLOCK TIME: STEP = 0.21 , TOTAL = 1770.1 SECONDS ( 29.5 MIN) CPU UTILIZATION: STEP = 33.10%, TOTAL = 52.88% CONDITION NUMBER OF OVERLAP MATRIX IS: 3.16486465E+00 ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.19 , TOTAL = 936.2 SECONDS ( 15.6 MIN) WALL CLOCK TIME: STEP = 0.56 , TOTAL = 1770.7 SECONDS ( 29.5 MIN) CPU UTILIZATION: STEP = 33.76%, TOTAL = 52.87% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.436357409 -265.436357409 0.005863 9.238E-05 1 0.0000 2 -265.436615082 -0.000257673 0.002448 3.458E-05 1 0.0000 3 -265.436645885 -0.000030803 0.001373 7.176E-06 1 0.0000 4 -265.436653121 -0.000007236 0.000314 5.166E-06 1 0.0000 5 -265.436654107 -0.000000986 0.000148 6.015E-06 1 0.0000 6 -265.436654351 -0.000000244 0.000039 8.419E-07 1 0.0000 7 -265.436654368 -0.000000017 0.000022 4.874E-07 1 0.0000 8 -265.436654374 -0.000000006 0.000009 1.364E-07 1 0.0000 9 -265.436654375 -0.000000001 0.000002 4.998E-08 1 0.0000 10 -265.436654375 0.000000000 0.000002 1.088E-08 1 0.0000 11 -265.436654375 0.000000000 0.000001 8.795E-10 1 0.0000 12 -265.436654375 0.000000000 0.000000 9.884E-11 1 0.0000 13 -265.436654375 0.000000000 0.000000 3.859E-11 1 0.0000 14 -265.436654375 0.000000000 0.000000 1.895E-11 1 0.0000 15 -265.436654375 0.000000000 0.000000 3.227E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.4366543750 AFTER 15 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 14.48 , TOTAL = 950.6 SECONDS ( 15.8 MIN) WALL CLOCK TIME: STEP = 31.03 , TOTAL = 1801.7 SECONDS ( 30.0 MIN) CPU UTILIZATION: STEP = 46.66%, TOTAL = 52.76% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.13 , TOTAL = 950.8 SECONDS ( 15.8 MIN) WALL CLOCK TIME: STEP = 0.28 , TOTAL = 1802.0 SECONDS ( 30.0 MIN) CPU UTILIZATION: STEP = 47.20%, TOTAL = 52.76% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.19 , TOTAL = 951.0 SECONDS ( 15.8 MIN) WALL CLOCK TIME: STEP = 0.36 , TOTAL = 1802.3 SECONDS ( 30.0 MIN) CPU UTILIZATION: STEP = 52.76%, TOTAL = 52.76% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.436776445 -265.436776445 0.000019 5.555E-09 1 0.0000 2 -265.436776449 -0.000000004 0.000007 1.307E-09 1 0.0000 3 -265.436776449 0.000000000 0.000003 4.383E-10 1 0.0000 4 -265.436776449 0.000000000 0.000001 3.651E-11 1 0.0000 5 -265.436776449 0.000000000 0.000000 2.475E-11 1 0.0000 6 -265.436776449 0.000000000 0.000000 1.603E-11 1 0.0000 7 -265.436776450 0.000000000 0.000000 3.832E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.4367764495 AFTER 7 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 7.89 , TOTAL = 958.8 SECONDS ( 16.0 MIN) WALL CLOCK TIME: STEP = 13.36 , TOTAL = 1815.7 SECONDS ( 30.3 MIN) CPU UTILIZATION: STEP = 59.04%, TOTAL = 52.81% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.17 , TOTAL = 959.0 SECONDS ( 16.0 MIN) WALL CLOCK TIME: STEP = 0.34 , TOTAL = 1816.0 SECONDS ( 30.3 MIN) CPU UTILIZATION: STEP = 50.08%, TOTAL = 52.81% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.22 , TOTAL = 959.2 SECONDS ( 16.0 MIN) WALL CLOCK TIME: STEP = 0.38 , TOTAL = 1816.4 SECONDS ( 30.3 MIN) CPU UTILIZATION: STEP = 57.27%, TOTAL = 52.81% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.436898345 -265.436898345 0.000019 5.635E-09 1 0.0000 2 -265.436898349 -0.000000004 0.000007 1.346E-09 1 0.0000 3 -265.436898349 0.000000000 0.000003 4.609E-10 1 0.0000 4 -265.436898349 0.000000000 0.000001 4.070E-11 1 0.0000 5 -265.436898349 0.000000000 0.000000 2.850E-11 1 0.0000 6 -265.436898349 0.000000000 0.000000 1.862E-11 1 0.0000 7 -265.436898349 0.000000000 0.000000 4.533E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.4368983494 AFTER 7 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 5.90 , TOTAL = 965.1 SECONDS ( 16.1 MIN) WALL CLOCK TIME: STEP = 13.25 , TOTAL = 1829.7 SECONDS ( 30.5 MIN) CPU UTILIZATION: STEP = 44.54%, TOTAL = 52.75% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.29 , TOTAL = 965.4 SECONDS ( 16.1 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 1830.0 SECONDS ( 30.5 MIN) CPU UTILIZATION: STEP = 98.54%, TOTAL = 52.76% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.32 , TOTAL = 965.8 SECONDS ( 16.1 MIN) WALL CLOCK TIME: STEP = 0.31 , TOTAL = 1830.3 SECONDS ( 30.5 MIN) CPU UTILIZATION: STEP = 101.90%, TOTAL = 52.76% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.436666403 -265.436666403 0.000033 1.983E-08 1 0.0000 2 -265.436666419 -0.000000015 0.000018 6.026E-09 1 0.0000 3 -265.436666421 -0.000000002 0.000005 6.116E-10 1 0.0000 4 -265.436666421 0.000000000 0.000002 2.191E-11 1 0.0000 5 -265.436666421 0.000000000 0.000001 8.320E-12 1 0.0000 6 -265.436666421 0.000000000 0.000000 5.464E-12 1 0.0000 7 -265.436666421 0.000000000 0.000000 9.649E-13 1 0.0000 8 -265.436666421 0.000000000 0.000000 2.223E-13 1 0.0000 9 -265.436666421 0.000000000 0.000000 1.351E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.4366664209 AFTER 9 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 9.31 , TOTAL = 975.1 SECONDS ( 16.3 MIN) WALL CLOCK TIME: STEP = 17.50 , TOTAL = 1847.8 SECONDS ( 30.8 MIN) CPU UTILIZATION: STEP = 53.19%, TOTAL = 52.77% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.29 , TOTAL = 975.3 SECONDS ( 16.3 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 1848.1 SECONDS ( 30.8 MIN) CPU UTILIZATION: STEP = 100.02%, TOTAL = 52.78% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.34 , TOTAL = 975.7 SECONDS ( 16.3 MIN) WALL CLOCK TIME: STEP = 0.34 , TOTAL = 1848.4 SECONDS ( 30.8 MIN) CPU UTILIZATION: STEP = 98.60%, TOTAL = 52.78% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.436678489 -265.436678489 0.000027 6.206E-09 1 0.0000 2 -265.436678492 -0.000000003 0.000007 2.734E-09 1 0.0000 3 -265.436678493 0.000000000 0.000004 3.350E-10 1 0.0000 4 -265.436678493 0.000000000 0.000001 1.035E-10 1 0.0000 5 -265.436678493 0.000000000 0.000000 6.498E-11 1 0.0000 6 -265.436678493 0.000000000 0.000000 2.962E-11 1 0.0000 7 -265.436678493 0.000000000 0.000000 5.981E-12 1 0.0000 8 -265.436678493 0.000000000 0.000000 1.101E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.4366784929 AFTER 8 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 8.47 , TOTAL = 984.2 SECONDS ( 16.4 MIN) WALL CLOCK TIME: STEP = 16.06 , TOTAL = 1864.5 SECONDS ( 31.1 MIN) CPU UTILIZATION: STEP = 52.75%, TOTAL = 52.78% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.15 , TOTAL = 984.3 SECONDS ( 16.4 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 1864.8 SECONDS ( 31.1 MIN) CPU UTILIZATION: STEP = 52.14%, TOTAL = 52.78% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.16 , TOTAL = 984.5 SECONDS ( 16.4 MIN) WALL CLOCK TIME: STEP = 0.31 , TOTAL = 1865.1 SECONDS ( 31.1 MIN) CPU UTILIZATION: STEP = 51.44%, TOTAL = 52.78% Norm(a2) = 0.1720145608 Norm(b2) = 0.0521732937 Norm(a1) = 0.1717457645 Norm(b1) = 0.0547025111 Alpha(a2,b2) = 0.4937244966 Alpha(a1,b1) = 0.4200083137 Alpha(a1,a2) = 0.9983382719 Alpha(b1,b2) = 0.9941449492 Alpha(a1,b2) = 0.4664726051 Alpha(a2,b1) = 0.4435306596 Lambda 1 = 8.1990222544 Lambda 2 = 0.5901515299 Lambda sc = 2.7283683992 Lambda = 2.7283683992 DELTA ENERGY IS 0.178926504335 NSERCH= 17 ENERGY= -265.0218963 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 HYDROGEN 1.0 0.0608200 0.0051701 0.0000000 2 OXYGEN 8.0 -0.0167377 0.0506283 0.0000000 3 CARBON 6.0 -0.1676042 -0.1051447 0.0000000 4 CARBON 6.0 0.0358757 0.0945104 0.0000000 5 CARBON 6.0 0.1647863 0.0834665 0.0000000 6 OXYGEN 8.0 -0.0624511 -0.1319477 0.0000000 7 HYDROGEN 1.0 0.0020959 -0.0003052 0.0000000 8 HYDROGEN 1.0 -0.0111767 0.0042148 0.0000000 9 HYDROGEN 1.0 -0.0056083 -0.0005925 0.0000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 SYM.CRD. 1.8977393 -0.1161626 2 SYM.CRD. -0.2061881 0.0115516 3 SYM.CRD. 0.4443640 -0.0547554 4 SYM.CRD. 0.4785369 -0.0260675 5 SYM.CRD. -2.9030594 0.0701632 6 SYM.CRD. -1.3189535 0.1031145 7 SYM.CRD. 0.0000000 0.0000000 8 SYM.CRD. 0.0000000 0.0000000 9 SYM.CRD. -0.7977010 0.0170980 10 SYM.CRD. -0.1039342 0.0099713 11 SYM.CRD. 0.0000000 0.0000000 12 SYM.CRD. 0.1029128 0.0043865 13 SYM.CRD. 0.2655287 -0.0641982 14 SYM.CRD. -0.1029893 -0.0491500 15 SYM.CRD. -0.0854671 -0.0652526 16 SYM.CRD. -0.1634914 -0.1262976 17 SYM.CRD. 0.1074311 0.0201995 18 SYM.CRD. 0.0000000 0.0000000 19 SYM.CRD. -0.0037659 -0.0160220 20 SYM.CRD. 0.0000000 0.0000000 21 SYM.CRD. 0.0000000 0.0000000 MAXIMUM GRADIENT = 0.1262976 RMS GRADIENT = 0.0537553 HESSIAN UPDATED USING THE BFGS FORMULA RADIUS OF STEP TAKEN= 0.07086 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00005116 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 5 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 6 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 7 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 8 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 9 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 10 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 11 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 12 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 13 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 14 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 15 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 16 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 17 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 18 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 19 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 20 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 21 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 22 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 23 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 24 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 25 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 26 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 27 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 28 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 29 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 30 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 31 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 32 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 33 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 34 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 35 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 36 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 37 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 38 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 39 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 40 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 41 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 42 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 43 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 44 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 45 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 46 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 47 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 48 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 49 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 50 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 51 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 52 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 53 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 54 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 55 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 56 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 57 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 58 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 59 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 60 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 61 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 62 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 63 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00194555 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.03190492 TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 1.19 , TOTAL = 985.7 SECONDS ( 16.4 MIN) WALL CLOCK TIME: STEP = 2.38 , TOTAL = 1867.5 SECONDS ( 31.1 MIN) CPU UTILIZATION: STEP = 49.99%, TOTAL = 52.78% NSERCH= 18 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -0.3644880700 -0.0702437894 0.0000000000 OXYGEN 8.0 0.7465954370 -0.3067954241 0.0000000000 CARBON 6.0 0.8544965966 -1.5768409003 0.0000000000 CARBON 6.0 -0.3493895336 -2.3704096022 0.0000000000 CARBON 6.0 -1.7233239945 -1.6073893731 0.0000000000 OXYGEN 8.0 -1.6475766281 -0.3457944850 0.0000000000 HYDROGEN 1.0 1.8399853279 -2.0042929158 0.0000000000 HYDROGEN 1.0 -2.6461208932 -2.1536401672 0.0000000000 HYDROGEN 1.0 -0.2899889505 -3.4415895375 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -0.3644880700 -0.0702437894 0.0000000000 OXYGEN 8.0 0.7465954370 -0.3067954241 0.0000000000 CARBON 6.0 0.8544965966 -1.5768409003 0.0000000000 CARBON 6.0 -0.3493895336 -2.3704096022 0.0000000000 CARBON 6.0 -1.7233239945 -1.6073893731 0.0000000000 OXYGEN 8.0 -1.6475766281 -0.3457944850 0.0000000000 HYDROGEN 1.0 1.8399853279 -2.0042929158 0.0000000000 HYDROGEN 1.0 -2.6461208932 -2.1536401672 0.0000000000 HYDROGEN 1.0 -0.2899889505 -3.4415895375 0.0000000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 1 2 2.1467015 1.1359856 2 STRETCH 1 6 2.4799689 1.3123431 3 STRETCH 2 3 2.4086840 1.2746208 4 STRETCH 3 4 2.7248074 1.4419061 5 STRETCH 3 7 2.0299416 1.0741989 6 STRETCH 4 5 2.9698749 1.5715902 7 STRETCH 4 9 2.0273465 1.0728257 8 STRETCH 5 6 2.3883620 1.2638668 9 STRETCH 5 8 2.0264561 1.0723544 10 BEND 1 2 3 1.8653211 106.8750244 11 BEND 1 6 5 1.8423080 105.5564741 12 BEND 2 1 6 2.7202802 155.8605724 13 BEND 2 3 4 2.0688378 118.5356727 14 BEND 2 3 7 2.0648067 118.3047090 15 BEND 3 4 5 2.0518516 117.5624390 16 BEND 3 4 9 2.0981961 120.2177792 17 BEND 4 3 7 2.1495408 123.1596184 18 BEND 4 5 6 2.0177720 115.6098174 19 BEND 4 5 8 2.1001678 120.3307488 20 BEND 5 4 9 2.1331376 122.2197818 21 BEND 6 5 8 2.1652456 124.0594338 22 TORSION 1 2 3 4 0.0000000 0.0000000 23 TORSION 1 6 5 4 0.0000000 0.0000000 24 TORSION 2 1 6 5 0.0000000 0.0000000 25 TORSION 2 3 4 5 0.0000000 0.0000000 26 TORSION 3 2 1 6 0.0000000 0.0000000 27 TORSION 3 4 5 6 0.0000000 0.0000000 28 TORSION 7 3 4 9 0.0000000 0.0000000 29 TORSION 8 5 4 9 0.0000000 0.0000000 30 PLA.BEND 1 2 3 7 0.0000000 0.0000000 31 PLA.BEND 1 6 5 8 0.0000000 0.0000000 32 PLA.BEND 2 3 4 9 0.0000000 0.0000000 33 PLA.BEND 3 4 5 8 0.0000000 0.0000000 34 PLA.BEND 5 4 3 7 0.0000000 0.0000000 35 PLA.BEND 6 5 4 9 0.0000000 0.0000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ HYDROGEN OXYGEN CARBON CARBON 1 HYDROGEN 0.0000000 1.1359856 * 1.9379779 * 2.3002154 * 2 OXYGEN 1.1359856 * 0.0000000 1.2746208 * 2.3365972 * 3 CARBON 1.9379779 * 1.2746208 * 0.0000000 1.4419061 * 4 CARBON 2.3002154 * 2.3365972 * 1.4419061 * 0.0000000 5 CARBON 2.0516461 * 2.7914238 * 2.5780016 * 1.5715902 * 6 OXYGEN 1.3123431 * 2.3944897 * 2.7885203 * 2.4050688 * 7 HYDROGEN 2.9326181 * 2.0191580 * 1.0741989 * 2.2197756 * 8 HYDROGEN 3.0897231 3.8628176 3.5478191 2.3069382 * 9 HYDROGEN 3.3721688 3.3017331 2.1879522 * 1.0728257 * CARBON OXYGEN HYDROGEN HYDROGEN 1 HYDROGEN 2.0516461 * 1.3123431 * 2.9326181 * 3.0897231 2 OXYGEN 2.7914238 * 2.3944897 * 2.0191580 * 3.8628176 3 CARBON 2.5780016 * 2.7885203 * 1.0741989 * 3.5478191 4 CARBON 1.5715902 * 2.4050688 * 2.2197756 * 2.3069382 * 5 CARBON 0.0000000 1.2638668 * 3.5853460 1.0723544 * 6 OXYGEN 1.2638668 * 0.0000000 3.8618267 2.0652837 * 7 HYDROGEN 3.5853460 3.8618267 0.0000000 4.4885915 8 HYDROGEN 1.0723544 * 2.0652837 * 4.4885915 0.0000000 9 HYDROGEN 2.3278186 * 3.3803833 2.5695548 * 2.6851762 * HYDROGEN 1 HYDROGEN 3.3721688 2 OXYGEN 3.3017331 3 CARBON 2.1879522 * 4 CARBON 1.0728257 * 5 CARBON 2.3278186 * 6 OXYGEN 3.3803833 7 HYDROGEN 2.5695548 * 8 HYDROGEN 2.6851762 * 9 HYDROGEN 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.10 , TOTAL = 985.8 SECONDS ( 16.4 MIN) WALL CLOCK TIME: STEP = 0.21 , TOTAL = 1867.7 SECONDS ( 31.1 MIN) CPU UTILIZATION: STEP = 47.89%, TOTAL = 52.78% CONDITION NUMBER OF OVERLAP MATRIX IS: 3.16207851E+00 ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.28 , TOTAL = 986.0 SECONDS ( 16.4 MIN) WALL CLOCK TIME: STEP = 0.55 , TOTAL = 1868.2 SECONDS ( 31.1 MIN) CPU UTILIZATION: STEP = 50.82%, TOTAL = 52.78% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.434665636 -265.434665636 0.006295 1.146E-04 1 0.0000 2 -265.434968093 -0.000302457 0.002774 4.066E-05 1 0.0000 3 -265.435004811 -0.000036718 0.001564 7.334E-06 1 0.0000 4 -265.435013702 -0.000008892 0.000305 5.783E-06 1 0.0000 5 -265.435014795 -0.000001093 0.000156 6.545E-06 1 0.0000 6 -265.435015075 -0.000000280 0.000041 8.883E-07 1 0.0000 7 -265.435015094 -0.000000019 0.000021 4.930E-07 1 0.0000 8 -265.435015100 -0.000000006 0.000009 1.178E-07 1 0.0000 9 -265.435015101 -0.000000001 0.000002 5.452E-08 1 0.0000 10 -265.435015101 0.000000000 0.000002 1.086E-08 1 0.0000 11 -265.435015102 0.000000000 0.000001 1.404E-09 1 0.0000 12 -265.435015101 0.000000000 0.000000 9.709E-11 1 0.0000 13 -265.435015101 0.000000000 0.000000 4.175E-11 1 0.0000 14 -265.435015101 0.000000000 0.000000 1.862E-11 1 0.0000 15 -265.435015101 0.000000000 0.000000 3.511E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.4350151015 AFTER 15 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 14.10 , TOTAL = 1000.1 SECONDS ( 16.7 MIN) WALL CLOCK TIME: STEP = 31.85 , TOTAL = 1900.1 SECONDS ( 31.7 MIN) CPU UTILIZATION: STEP = 44.28%, TOTAL = 52.64% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.10 , TOTAL = 1000.2 SECONDS ( 16.7 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 1900.4 SECONDS ( 31.7 MIN) CPU UTILIZATION: STEP = 34.78%, TOTAL = 52.63% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.11 , TOTAL = 1000.3 SECONDS ( 16.7 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 1900.6 SECONDS ( 31.7 MIN) CPU UTILIZATION: STEP = 38.32%, TOTAL = 52.63% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.435135965 -265.435135965 0.000019 5.631E-09 1 0.0000 2 -265.435135969 -0.000000004 0.000007 1.374E-09 1 0.0000 3 -265.435135969 0.000000000 0.000003 4.363E-10 1 0.0000 4 -265.435135969 0.000000000 0.000001 3.539E-11 1 0.0000 5 -265.435135969 0.000000000 0.000000 2.494E-11 1 0.0000 6 -265.435135969 0.000000000 0.000000 1.435E-11 1 0.0000 7 -265.435135969 0.000000000 0.000000 3.427E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.4351359693 AFTER 7 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 7.84 , TOTAL = 1008.2 SECONDS ( 16.8 MIN) WALL CLOCK TIME: STEP = 13.52 , TOTAL = 1914.2 SECONDS ( 31.9 MIN) CPU UTILIZATION: STEP = 57.98%, TOTAL = 52.67% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.12 , TOTAL = 1008.3 SECONDS ( 16.8 MIN) WALL CLOCK TIME: STEP = 0.35 , TOTAL = 1914.5 SECONDS ( 31.9 MIN) CPU UTILIZATION: STEP = 34.44%, TOTAL = 52.67% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.14 , TOTAL = 1008.4 SECONDS ( 16.8 MIN) WALL CLOCK TIME: STEP = 0.38 , TOTAL = 1914.9 SECONDS ( 31.9 MIN) CPU UTILIZATION: STEP = 37.02%, TOTAL = 52.66% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.435256660 -265.435256660 0.000019 5.711E-09 1 0.0000 2 -265.435256664 -0.000000004 0.000007 1.414E-09 1 0.0000 3 -265.435256664 0.000000000 0.000003 4.580E-10 1 0.0000 4 -265.435256664 0.000000000 0.000001 3.938E-11 1 0.0000 5 -265.435256664 0.000000000 0.000000 2.859E-11 1 0.0000 6 -265.435256664 0.000000000 0.000000 1.654E-11 1 0.0000 7 -265.435256664 0.000000000 0.000000 4.029E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.4352566642 AFTER 7 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 7.83 , TOTAL = 1016.3 SECONDS ( 16.9 MIN) WALL CLOCK TIME: STEP = 15.26 , TOTAL = 1930.2 SECONDS ( 32.2 MIN) CPU UTILIZATION: STEP = 51.30%, TOTAL = 52.65% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.28 , TOTAL = 1016.6 SECONDS ( 16.9 MIN) WALL CLOCK TIME: STEP = 0.28 , TOTAL = 1930.4 SECONDS ( 32.2 MIN) CPU UTILIZATION: STEP = 98.84%, TOTAL = 52.66% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.33 , TOTAL = 1016.9 SECONDS ( 16.9 MIN) WALL CLOCK TIME: STEP = 0.32 , TOTAL = 1930.8 SECONDS ( 32.2 MIN) CPU UTILIZATION: STEP = 103.10%, TOTAL = 52.67% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.435026243 -265.435026243 0.000034 1.961E-08 1 0.0000 2 -265.435026258 -0.000000015 0.000018 6.134E-09 1 0.0000 3 -265.435026260 -0.000000002 0.000005 5.797E-10 1 0.0000 4 -265.435026260 0.000000000 0.000002 2.259E-11 1 0.0000 5 -265.435026260 0.000000000 0.000000 7.886E-12 1 0.0000 6 -265.435026260 0.000000000 0.000000 4.141E-12 1 0.0000 7 -265.435026260 0.000000000 0.000000 5.427E-13 1 0.0000 8 -265.435026260 0.000000000 0.000000 1.234E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.4350262602 AFTER 8 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 7.83 , TOTAL = 1024.7 SECONDS ( 17.1 MIN) WALL CLOCK TIME: STEP = 16.44 , TOTAL = 1947.2 SECONDS ( 32.5 MIN) CPU UTILIZATION: STEP = 47.62%, TOTAL = 52.63% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.16 , TOTAL = 1024.9 SECONDS ( 17.1 MIN) WALL CLOCK TIME: STEP = 0.31 , TOTAL = 1947.5 SECONDS ( 32.5 MIN) CPU UTILIZATION: STEP = 51.17%, TOTAL = 52.63% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.16 , TOTAL = 1025.0 SECONDS ( 17.1 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 1947.8 SECONDS ( 32.5 MIN) CPU UTILIZATION: STEP = 55.34%, TOTAL = 52.63% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.435037439 -265.435037439 0.000027 6.252E-09 1 0.0000 2 -265.435037443 -0.000000003 0.000007 2.752E-09 1 0.0000 3 -265.435037443 0.000000000 0.000004 3.258E-10 1 0.0000 4 -265.435037443 0.000000000 0.000001 1.020E-10 1 0.0000 5 -265.435037443 0.000000000 0.000000 6.799E-11 1 0.0000 6 -265.435037443 0.000000000 0.000000 3.148E-11 1 0.0000 7 -265.435037443 0.000000000 0.000000 6.377E-12 1 0.0000 8 -265.435037443 0.000000000 0.000000 9.795E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.4350374433 AFTER 8 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 8.48 , TOTAL = 1033.5 SECONDS ( 17.2 MIN) WALL CLOCK TIME: STEP = 19.95 , TOTAL = 1967.8 SECONDS ( 32.8 MIN) CPU UTILIZATION: STEP = 42.50%, TOTAL = 52.52% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.18 , TOTAL = 1033.7 SECONDS ( 17.2 MIN) WALL CLOCK TIME: STEP = 0.35 , TOTAL = 1968.1 SECONDS ( 32.8 MIN) CPU UTILIZATION: STEP = 51.79%, TOTAL = 52.52% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.17 , TOTAL = 1033.9 SECONDS ( 17.2 MIN) WALL CLOCK TIME: STEP = 0.32 , TOTAL = 1968.4 SECONDS ( 32.8 MIN) CPU UTILIZATION: STEP = 53.61%, TOTAL = 52.52% Norm(a2) = 0.1746413120 Norm(b2) = 0.0535289371 Norm(a1) = 0.1720145608 Norm(b1) = 0.0521732937 Alpha(a2,b2) = 0.5751690515 Alpha(a1,b1) = 0.4937244966 Alpha(a1,a2) = 0.9972933081 Alpha(b1,b2) = 0.9885589224 Alpha(a1,b2) = 0.5312064136 Alpha(a2,b1) = 0.5312467289 Lambda 1 = 8.3963641773 Lambda 2 = 1.1495287835 Lambda sc = 0.9264886009 Lambda = 0.9264886009 DELTA ENERGY IS 0.176134378868 NSERCH= 18 ENERGY= -265.3450339 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 HYDROGEN 1.0 0.0071630 0.0082436 0.0000000 2 OXYGEN 8.0 -0.0010158 0.0129042 0.0000000 3 CARBON 6.0 -0.0264283 -0.0343878 0.0000000 4 CARBON 6.0 0.0273052 0.0159536 0.0000000 5 CARBON 6.0 0.0036015 0.0264784 0.0000000 6 OXYGEN 8.0 -0.0103683 -0.0290703 0.0000000 7 HYDROGEN 1.0 0.0001842 0.0005959 0.0000000 8 HYDROGEN 1.0 -0.0005163 0.0000855 0.0000000 9 HYDROGEN 1.0 0.0000747 -0.0008030 0.0000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 SYM.CRD. 1.9054044 -0.0135244 2 SYM.CRD. -0.2029018 0.0103907 3 SYM.CRD. 0.4471806 -0.0038961 4 SYM.CRD. 0.4691802 -0.0074720 5 SYM.CRD. -2.9024173 0.0008273 6 SYM.CRD. -1.3152004 0.0154966 7 SYM.CRD. 0.0000000 0.0000000 8 SYM.CRD. 0.0000000 0.0000000 9 SYM.CRD. -0.7931431 0.0016894 10 SYM.CRD. -0.1182142 0.0063975 11 SYM.CRD. 0.0000000 0.0000000 12 SYM.CRD. 0.0989987 -0.0058324 13 SYM.CRD. 0.2687413 -0.0128673 14 SYM.CRD. -0.0765304 -0.0100152 15 SYM.CRD. -0.0792757 -0.0245803 16 SYM.CRD. -0.1568949 -0.0154708 17 SYM.CRD. 0.1186448 0.0141663 18 SYM.CRD. 0.0000000 0.0000000 19 SYM.CRD. 0.0045176 0.0040027 20 SYM.CRD. 0.0000000 0.0000000 21 SYM.CRD. 0.0000000 0.0000000 MAXIMUM GRADIENT = 0.0245803 RMS GRADIENT = 0.0097752 HESSIAN UPDATED USING THE BFGS FORMULA RADIUS OF STEP TAKEN= 0.07076 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00004961 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 5 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 6 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 7 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 8 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 9 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 10 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 11 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 12 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 13 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 14 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 15 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 16 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 17 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00208796 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.03466592 TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.32 , TOTAL = 1034.2 SECONDS ( 17.2 MIN) WALL CLOCK TIME: STEP = 0.63 , TOTAL = 1969.0 SECONDS ( 32.8 MIN) CPU UTILIZATION: STEP = 50.60%, TOTAL = 52.52% NSERCH= 19 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -0.3869364618 -0.0810252814 0.0000000000 OXYGEN 8.0 0.7394550930 -0.3073894064 0.0000000000 CARBON 6.0 0.8560722520 -1.5760463587 0.0000000000 CARBON 6.0 -0.3455826340 -2.3739833804 0.0000000000 CARBON 6.0 -1.7272055757 -1.6062572380 0.0000000000 OXYGEN 8.0 -1.6401343836 -0.3437011389 0.0000000000 HYDROGEN 1.0 1.8424523574 -2.0015398536 0.0000000000 HYDROGEN 1.0 -2.6527487927 -2.1462941214 0.0000000000 HYDROGEN 1.0 -0.2860429051 -3.4450913816 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -0.3869364618 -0.0810252814 0.0000000000 OXYGEN 8.0 0.7394550930 -0.3073894064 0.0000000000 CARBON 6.0 0.8560722520 -1.5760463587 0.0000000000 CARBON 6.0 -0.3455826340 -2.3739833804 0.0000000000 CARBON 6.0 -1.7272055757 -1.6062572380 0.0000000000 OXYGEN 8.0 -1.6401343836 -0.3437011389 0.0000000000 HYDROGEN 1.0 1.8424523574 -2.0015398536 0.0000000000 HYDROGEN 1.0 -2.6527487927 -2.1462941214 0.0000000000 HYDROGEN 1.0 -0.2860429051 -3.4450913816 0.0000000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 1 2 2.1711288 1.1489119 2 STRETCH 1 6 2.4196638 1.2804310 3 STRETCH 2 3 2.4075213 1.2740055 4 STRETCH 3 4 2.7258457 1.4424555 5 STRETCH 3 7 2.0300182 1.0742395 6 STRETCH 4 5 2.9868943 1.5805965 7 STRETCH 4 9 2.0272254 1.0727615 8 STRETCH 5 6 2.3915521 1.2655549 9 STRETCH 5 8 2.0249806 1.0715736 10 BEND 1 2 3 1.8607828 106.6149988 11 BEND 1 6 5 1.8462648 105.7831832 12 BEND 2 1 6 2.7366570 156.7988988 13 BEND 2 3 4 2.0653084 118.3334550 14 BEND 2 3 7 2.0697131 118.5858237 15 BEND 3 4 5 2.0482306 117.3549705 16 BEND 3 4 9 2.1014427 120.4037950 17 BEND 4 3 7 2.1481638 123.0807213 18 BEND 4 5 6 2.0091269 115.1144937 19 BEND 4 5 8 2.1062222 120.6776448 20 BEND 5 4 9 2.1335120 122.2412345 21 BEND 6 5 8 2.1678361 124.2078615 22 TORSION 1 2 3 4 0.0000000 0.0000000 23 TORSION 1 6 5 4 0.0000000 0.0000000 24 TORSION 2 1 6 5 0.0000000 0.0000000 25 TORSION 2 3 4 5 0.0000000 0.0000000 26 TORSION 3 2 1 6 0.0000000 0.0000000 27 TORSION 3 4 5 6 0.0000000 0.0000000 28 TORSION 7 3 4 9 0.0000000 0.0000009 29 TORSION 8 5 4 9 0.0000000 0.0000000 30 PLA.BEND 1 2 3 7 0.0000000 0.0000000 31 PLA.BEND 1 6 5 8 0.0000000 0.0000000 32 PLA.BEND 2 3 4 9 0.0000000 0.0000000 33 PLA.BEND 3 4 5 8 0.0000000 0.0000000 34 PLA.BEND 5 4 3 7 0.0000000 0.0000000 35 PLA.BEND 6 5 4 9 0.0000000 0.0000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ HYDROGEN OXYGEN CARBON CARBON 1 HYDROGEN 0.0000000 1.1489119 * 1.9442630 * 2.2933310 * 2 OXYGEN 1.1489119 * 0.0000000 1.2740055 * 2.3341203 * 3 CARBON 1.9442630 * 1.2740055 * 0.0000000 1.4424555 * 4 CARBON 2.2933310 * 2.3341203 * 1.4424555 * 0.0000000 5 CARBON 2.0304319 * 2.7877361 * 2.5834545 * 1.5805965 * 6 OXYGEN 1.2804310 * 2.3798665 * 2.7838323 * 2.4078850 * 7 HYDROGEN 2.9425415 * 2.0215709 * 1.0742395 * 2.2195070 * 8 HYDROGEN 3.0658181 3.8585772 3.5548569 2.3183740 * 9 HYDROGEN 3.3655787 3.3010331 2.1903781 * 1.0727615 * CARBON OXYGEN HYDROGEN HYDROGEN 1 HYDROGEN 2.0304319 * 1.2804310 * 2.9425415 * 3.0658181 2 OXYGEN 2.7877361 * 2.3798665 * 2.0215709 * 3.8585772 3 CARBON 2.5834545 * 2.7838323 * 1.0742395 * 3.5548569 4 CARBON 1.5805965 * 2.4078850 * 2.2195070 * 2.3183740 * 5 CARBON 0.0000000 1.2655549 * 3.5914769 1.0715736 * 6 OXYGEN 1.2655549 * 0.0000000 3.8570506 2.0675419 * 7 HYDROGEN 3.5914769 3.8570506 0.0000000 4.4975312 8 HYDROGEN 1.0715736 * 2.0675419 * 4.4975312 0.0000000 9 HYDROGEN 2.3362921 * 3.3841077 2.5718346 * 2.6996613 * HYDROGEN 1 HYDROGEN 3.3655787 2 OXYGEN 3.3010331 3 CARBON 2.1903781 * 4 CARBON 1.0727615 * 5 CARBON 2.3362921 * 6 OXYGEN 3.3841077 7 HYDROGEN 2.5718346 * 8 HYDROGEN 2.6996613 * 9 HYDROGEN 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.11 , TOTAL = 1034.3 SECONDS ( 17.2 MIN) WALL CLOCK TIME: STEP = 0.21 , TOTAL = 1969.3 SECONDS ( 32.8 MIN) CPU UTILIZATION: STEP = 52.73%, TOTAL = 52.52% CONDITION NUMBER OF OVERLAP MATRIX IS: 3.15963151E+00 ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.23 , TOTAL = 1034.5 SECONDS ( 17.2 MIN) WALL CLOCK TIME: STEP = 0.46 , TOTAL = 1969.7 SECONDS ( 32.8 MIN) CPU UTILIZATION: STEP = 49.69%, TOTAL = 52.52% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.432929644 -265.432929644 0.006706 1.218E-04 1 0.0000 2 -265.433247202 -0.000317558 0.003009 4.388E-05 1 0.0000 3 -265.433287066 -0.000039864 0.001678 7.790E-06 1 0.0000 4 -265.433296620 -0.000009554 0.000303 6.098E-06 1 0.0000 5 -265.433297835 -0.000001215 0.000159 6.355E-06 1 0.0000 6 -265.433298133 -0.000000298 0.000039 8.597E-07 1 0.0000 7 -265.433298152 -0.000000020 0.000019 5.589E-07 1 0.0000 8 -265.433298158 -0.000000005 0.000008 8.418E-08 1 0.0000 9 -265.433298159 -0.000000001 0.000003 4.338E-08 1 0.0000 10 -265.433298159 0.000000000 0.000002 1.216E-08 1 0.0000 11 -265.433298159 0.000000000 0.000001 1.762E-09 1 0.0000 12 -265.433298159 0.000000000 0.000000 1.049E-10 1 0.0000 13 -265.433298159 0.000000000 0.000000 3.937E-11 1 0.0000 14 -265.433298159 0.000000000 0.000000 1.769E-11 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.4332981590 AFTER 14 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 13.87 , TOTAL = 1048.4 SECONDS ( 17.5 MIN) WALL CLOCK TIME: STEP = 30.16 , TOTAL = 1999.9 SECONDS ( 33.3 MIN) CPU UTILIZATION: STEP = 45.99%, TOTAL = 52.42% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.14 , TOTAL = 1048.5 SECONDS ( 17.5 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 2000.2 SECONDS ( 33.3 MIN) CPU UTILIZATION: STEP = 48.69%, TOTAL = 52.42% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.18 , TOTAL = 1048.7 SECONDS ( 17.5 MIN) WALL CLOCK TIME: STEP = 0.32 , TOTAL = 2000.5 SECONDS ( 33.3 MIN) CPU UTILIZATION: STEP = 56.24%, TOTAL = 52.42% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.433417844 -265.433417844 0.000019 5.639E-09 1 0.0000 2 -265.433417848 -0.000000004 0.000007 1.422E-09 1 0.0000 3 -265.433417848 0.000000000 0.000003 4.205E-10 1 0.0000 4 -265.433417848 0.000000000 0.000001 3.295E-11 1 0.0000 5 -265.433417848 0.000000000 0.000000 2.386E-11 1 0.0000 6 -265.433417848 0.000000000 0.000000 1.200E-11 1 0.0000 7 -265.433417848 0.000000000 0.000000 3.074E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.4334178484 AFTER 7 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 7.98 , TOTAL = 1056.7 SECONDS ( 17.6 MIN) WALL CLOCK TIME: STEP = 13.92 , TOTAL = 2014.4 SECONDS ( 33.6 MIN) CPU UTILIZATION: STEP = 57.34%, TOTAL = 52.46% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.30 , TOTAL = 1057.0 SECONDS ( 17.6 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 2014.7 SECONDS ( 33.6 MIN) CPU UTILIZATION: STEP = 104.04%, TOTAL = 52.46% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.32 , TOTAL = 1057.3 SECONDS ( 17.6 MIN) WALL CLOCK TIME: STEP = 0.32 , TOTAL = 2015.0 SECONDS ( 33.6 MIN) CPU UTILIZATION: STEP = 101.55%, TOTAL = 52.47% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.433537363 -265.433537363 0.000019 5.802E-09 1 0.0000 2 -265.433537366 -0.000000004 0.000007 1.495E-09 1 0.0000 3 -265.433537367 0.000000000 0.000003 4.571E-10 1 0.0000 4 -265.433537367 0.000000000 0.000001 3.885E-11 1 0.0000 5 -265.433537367 0.000000000 0.000000 2.922E-11 1 0.0000 6 -265.433537367 0.000000000 0.000000 1.481E-11 1 0.0000 7 -265.433537367 0.000000000 0.000000 3.883E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.4335373666 AFTER 7 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 7.49 , TOTAL = 1064.8 SECONDS ( 17.7 MIN) WALL CLOCK TIME: STEP = 13.84 , TOTAL = 2028.8 SECONDS ( 33.8 MIN) CPU UTILIZATION: STEP = 54.12%, TOTAL = 52.48% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.29 , TOTAL = 1065.1 SECONDS ( 17.8 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 2029.1 SECONDS ( 33.8 MIN) CPU UTILIZATION: STEP = 100.55%, TOTAL = 52.49% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.33 , TOTAL = 1065.4 SECONDS ( 17.8 MIN) WALL CLOCK TIME: STEP = 0.32 , TOTAL = 2029.5 SECONDS ( 33.8 MIN) CPU UTILIZATION: STEP = 103.10%, TOTAL = 52.50% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.433308373 -265.433308373 0.000035 1.939E-08 1 0.0000 2 -265.433308388 -0.000000015 0.000018 6.248E-09 1 0.0000 3 -265.433308390 -0.000000002 0.000005 5.540E-10 1 0.0000 4 -265.433308391 0.000000000 0.000002 2.411E-11 1 0.0000 5 -265.433308391 0.000000000 0.000001 8.356E-12 1 0.0000 6 -265.433308391 0.000000000 0.000000 3.658E-12 1 0.0000 7 -265.433308391 0.000000000 0.000000 3.209E-13 1 0.0000 8 -265.433308391 0.000000000 0.000000 8.121E-14 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.4333083908 AFTER 8 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 9.46 , TOTAL = 1074.9 SECONDS ( 17.9 MIN) WALL CLOCK TIME: STEP = 15.70 , TOTAL = 2045.2 SECONDS ( 34.1 MIN) CPU UTILIZATION: STEP = 60.27%, TOTAL = 52.56% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.32 , TOTAL = 1075.2 SECONDS ( 17.9 MIN) WALL CLOCK TIME: STEP = 0.32 , TOTAL = 2045.5 SECONDS ( 34.1 MIN) CPU UTILIZATION: STEP = 100.10%, TOTAL = 52.57% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.32 , TOTAL = 1075.5 SECONDS ( 17.9 MIN) WALL CLOCK TIME: STEP = 0.32 , TOTAL = 2045.8 SECONDS ( 34.1 MIN) CPU UTILIZATION: STEP = 99.96%, TOTAL = 52.57% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.433318642 -265.433318642 0.000027 6.360E-09 1 0.0000 2 -265.433318645 -0.000000003 0.000007 2.828E-09 1 0.0000 3 -265.433318645 0.000000000 0.000003 3.192E-10 1 0.0000 4 -265.433318645 0.000000000 0.000001 1.024E-10 1 0.0000 5 -265.433318645 0.000000000 0.000000 7.256E-11 1 0.0000 6 -265.433318645 0.000000000 0.000000 3.414E-11 1 0.0000 7 -265.433318645 0.000000000 0.000000 7.087E-12 1 0.0000 8 -265.433318645 0.000000000 0.000000 9.199E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.4333186453 AFTER 8 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 8.12 , TOTAL = 1083.6 SECONDS ( 18.1 MIN) WALL CLOCK TIME: STEP = 15.37 , TOTAL = 2061.2 SECONDS ( 34.4 MIN) CPU UTILIZATION: STEP = 52.83%, TOTAL = 52.57% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.28 , TOTAL = 1083.9 SECONDS ( 18.1 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 2061.4 SECONDS ( 34.4 MIN) CPU UTILIZATION: STEP = 97.02%, TOTAL = 52.58% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.34 , TOTAL = 1084.3 SECONDS ( 18.1 MIN) WALL CLOCK TIME: STEP = 0.32 , TOTAL = 2061.8 SECONDS ( 34.4 MIN) CPU UTILIZATION: STEP = 106.24%, TOTAL = 52.59% Norm(a2) = 0.1778457665 Norm(b2) = 0.0550468616 Norm(a1) = 0.1746413120 Norm(b1) = 0.0535289371 Alpha(a2,b2) = 0.6589932899 Alpha(a1,b1) = 0.5751690515 Alpha(a1,a2) = 0.9974375708 Alpha(b1,b2) = 0.9908888929 Alpha(a1,b2) = 0.6154060800 Alpha(a2,b1) = 0.6148798183 Lambda 1 = 8.6193933626 Lambda 2 = 1.1169804071 Lambda sc = 1.4105499962 Lambda = 1.4105499962 DELTA ENERGY IS 0.173327326302 NSERCH= 19 ENERGY= -265.2618478 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 HYDROGEN 1.0 0.0235435 0.0057971 0.0000000 2 OXYGEN 8.0 -0.0102049 0.0208136 0.0000000 3 CARBON 6.0 -0.0560881 -0.0472157 0.0000000 4 CARBON 6.0 0.0205071 0.0345922 0.0000000 5 CARBON 6.0 0.0478433 0.0362381 0.0000000 6 OXYGEN 8.0 -0.0218741 -0.0512464 0.0000000 7 HYDROGEN 1.0 0.0006063 0.0007211 0.0000000 8 HYDROGEN 1.0 -0.0031325 0.0009370 0.0000000 9 HYDROGEN 1.0 -0.0012005 -0.0006372 0.0000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 SYM.CRD. 1.9127531 -0.0378583 2 SYM.CRD. -0.1991959 0.0071925 3 SYM.CRD. 0.4502776 -0.0176270 4 SYM.CRD. 0.4599962 -0.0107559 5 SYM.CRD. -2.9014056 0.0206894 6 SYM.CRD. -1.3122398 0.0363566 7 SYM.CRD. 0.0000000 0.0000000 8 SYM.CRD. 0.0000000 0.0000000 9 SYM.CRD. -0.7890638 0.0073548 10 SYM.CRD. -0.1318996 0.0046169 11 SYM.CRD. 0.0000000 0.0000000 12 SYM.CRD. 0.0947007 0.0003339 13 SYM.CRD. 0.2713573 -0.0234219 14 SYM.CRD. -0.0500715 -0.0194359 15 SYM.CRD. -0.0723214 -0.0318622 16 SYM.CRD. -0.1504109 -0.0411152 17 SYM.CRD. 0.1300202 0.0113114 18 SYM.CRD. 0.0000000 0.0000000 19 SYM.CRD. 0.0135369 -0.0040209 20 SYM.CRD. 0.0000000 0.0000000 21 SYM.CRD. 0.0000000 0.0000000 MAXIMUM GRADIENT = 0.0411152 RMS GRADIENT = 0.0189144 HESSIAN UPDATED USING THE BFGS FORMULA RADIUS OF STEP TAKEN= 0.07168 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00004968 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00222135 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.03725740 TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.10 , TOTAL = 1084.4 SECONDS ( 18.1 MIN) WALL CLOCK TIME: STEP = 0.10 , TOTAL = 2061.9 SECONDS ( 34.4 MIN) CPU UTILIZATION: STEP = 100.79%, TOTAL = 52.59% NSERCH= 20 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -0.4096138662 -0.0913474860 0.0000000000 OXYGEN 8.0 0.7328850963 -0.3079872203 0.0000000000 CARBON 6.0 0.8577208840 -1.5752872483 0.0000000000 CARBON 6.0 -0.3411183007 -2.3777435847 0.0000000000 CARBON 6.0 -1.7319884567 -1.6051115874 0.0000000000 OXYGEN 8.0 -1.6331425211 -0.3414275199 0.0000000000 HYDROGEN 1.0 1.8449277952 -1.9992113662 0.0000000000 HYDROGEN 1.0 -2.6600383268 -2.1390999196 0.0000000000 HYDROGEN 1.0 -0.2810838052 -3.4487956586 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -0.4096138662 -0.0913474860 0.0000000000 OXYGEN 8.0 0.7328850963 -0.3079872203 0.0000000000 CARBON 6.0 0.8577208840 -1.5752872483 0.0000000000 CARBON 6.0 -0.3411183007 -2.3777435847 0.0000000000 CARBON 6.0 -1.7319884567 -1.6051115874 0.0000000000 OXYGEN 8.0 -1.6331425211 -0.3414275199 0.0000000000 HYDROGEN 1.0 1.8449277952 -1.9992113662 0.0000000000 HYDROGEN 1.0 -2.6600383268 -2.1390999196 0.0000000000 HYDROGEN 1.0 -0.2810838052 -3.4487956586 0.0000000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 1 2 2.1974813 1.1628571 2 STRETCH 1 6 2.3599359 1.2488244 3 STRETCH 2 3 2.4064407 1.2734337 4 STRETCH 3 4 2.7261559 1.4426197 5 STRETCH 3 7 2.0302810 1.0743785 6 STRETCH 4 5 3.0066722 1.5910625 7 STRETCH 4 9 2.0271720 1.0727333 8 STRETCH 5 6 2.3953109 1.2675441 9 STRETCH 5 8 2.0233487 1.0707101 10 BEND 1 2 3 1.8563793 106.3626967 11 BEND 1 6 5 1.8504733 106.0243114 12 BEND 2 1 6 2.7525828 157.7113759 13 BEND 2 3 4 2.0624735 118.1710242 14 BEND 2 3 7 2.0745914 118.8653310 15 BEND 3 4 5 2.0446689 117.1509006 16 BEND 3 4 9 2.1046687 120.5886337 17 BEND 4 3 7 2.1461205 122.9636448 18 BEND 4 5 6 1.9997929 114.5796911 19 BEND 4 5 8 2.1124091 121.0321279 20 BEND 5 4 9 2.1338477 122.2604656 21 BEND 6 5 8 2.1709833 124.3881810 22 TORSION 1 2 3 4 0.0000000 0.0000000 23 TORSION 1 6 5 4 0.0000000 0.0000000 24 TORSION 2 1 6 5 0.0000000 0.0000000 25 TORSION 2 3 4 5 0.0000000 0.0000000 26 TORSION 3 2 1 6 0.0000000 0.0000000 27 TORSION 3 4 5 6 0.0000000 0.0000000 28 TORSION 7 3 4 9 0.0000000 0.0000000 29 TORSION 8 5 4 9 0.0000000 0.0000000 30 PLA.BEND 1 2 3 7 0.0000000 0.0000000 31 PLA.BEND 1 6 5 8 0.0000000 0.0000000 32 PLA.BEND 2 3 4 9 0.0000000 0.0000000 33 PLA.BEND 3 4 5 8 0.0000000 0.0000000 34 PLA.BEND 5 4 3 7 0.0000000 0.0000000 35 PLA.BEND 6 5 4 9 0.0000000 0.0000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ HYDROGEN OXYGEN CARBON CARBON 1 HYDROGEN 0.0000000 1.1628571 * 1.9514647 * 2.2874219 * 2 OXYGEN 1.1628571 * 0.0000000 1.2734337 * 2.3318179 * 3 CARBON 1.9514647 * 1.2734337 * 0.0000000 1.4426197 * 4 CARBON 2.2874219 * 2.3318179 * 1.4426197 * 0.0000000 5 CARBON 2.0100140 * 2.7853426 * 2.5898811 * 1.5910625 * 6 OXYGEN 1.2488244 * 2.3662639 * 2.7797141 * 2.4116197 * 7 HYDROGEN 2.9534561 * 2.0240746 * 1.0743785 * 2.2185771 * 8 HYDROGEN 3.0426469 3.8555030 3.5626556 2.3311673 * 9 HYDROGEN 3.3599075 3.3004258 2.1924666 * 1.0727333 * CARBON OXYGEN HYDROGEN HYDROGEN 1 HYDROGEN 2.0100140 * 1.2488244 * 2.9534561 * 3.0426469 2 OXYGEN 2.7853426 * 2.3662639 * 2.0240746 * 3.8555030 3 CARBON 2.5898811 * 2.7797141 * 1.0743785 * 3.5626556 4 CARBON 1.5910625 * 2.4116197 * 2.2185771 * 2.3311673 * 5 CARBON 0.0000000 1.2675441 * 3.5985614 1.0707101 * 6 OXYGEN 1.2675441 * 0.0000000 3.8529496 2.0702997 * 7 HYDROGEN 3.5985614 3.8529496 0.0000000 4.5071375 8 HYDROGEN 1.0707101 * 2.0702997 * 4.5071375 0.0000000 9 HYDROGEN 2.3461235 * 3.3887755 2.5731731 * 2.7156450 * HYDROGEN 1 HYDROGEN 3.3599075 2 OXYGEN 3.3004258 3 CARBON 2.1924666 * 4 CARBON 1.0727333 * 5 CARBON 2.3461235 * 6 OXYGEN 3.3887755 7 HYDROGEN 2.5731731 * 8 HYDROGEN 2.7156450 * 9 HYDROGEN 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.21 , TOTAL = 1084.6 SECONDS ( 18.1 MIN) WALL CLOCK TIME: STEP = 0.22 , TOTAL = 2062.1 SECONDS ( 34.4 MIN) CPU UTILIZATION: STEP = 96.82%, TOTAL = 52.60% CONDITION NUMBER OF OVERLAP MATRIX IS: 3.15641064E+00 ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.49 , TOTAL = 1085.1 SECONDS ( 18.1 MIN) WALL CLOCK TIME: STEP = 0.49 , TOTAL = 2062.6 SECONDS ( 34.4 MIN) CPU UTILIZATION: STEP = 99.02%, TOTAL = 52.61% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.430944440 -265.430944440 0.007083 1.337E-04 1 0.0000 2 -265.431287685 -0.000343245 0.003285 4.790E-05 1 0.0000 3 -265.431331577 -0.000043892 0.001797 8.122E-06 1 0.0000 4 -265.431342054 -0.000010477 0.000304 6.269E-06 1 0.0000 5 -265.431343373 -0.000001319 0.000158 6.260E-06 1 0.0000 6 -265.431343694 -0.000000321 0.000039 8.210E-07 1 0.0000 7 -265.431343714 -0.000000020 0.000019 5.431E-07 1 0.0000 8 -265.431343719 -0.000000005 0.000008 8.981E-08 1 0.0000 9 -265.431343720 -0.000000001 0.000003 2.644E-08 1 0.0000 10 -265.431343720 0.000000000 0.000002 1.362E-08 1 0.0000 11 -265.431343720 0.000000000 0.000001 1.682E-09 1 0.0000 12 -265.431343720 0.000000000 0.000000 1.629E-10 1 0.0000 13 -265.431343720 0.000000000 0.000000 2.839E-11 1 0.0000 14 -265.431343720 0.000000000 0.000000 1.770E-11 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.4313437200 AFTER 14 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 15.37 , TOTAL = 1100.4 SECONDS ( 18.3 MIN) WALL CLOCK TIME: STEP = 27.10 , TOTAL = 2089.7 SECONDS ( 34.8 MIN) CPU UTILIZATION: STEP = 56.72%, TOTAL = 52.66% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.15 , TOTAL = 1100.6 SECONDS ( 18.3 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 2090.0 SECONDS ( 34.8 MIN) CPU UTILIZATION: STEP = 52.18%, TOTAL = 52.66% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.17 , TOTAL = 1100.8 SECONDS ( 18.3 MIN) WALL CLOCK TIME: STEP = 0.32 , TOTAL = 2090.3 SECONDS ( 34.8 MIN) CPU UTILIZATION: STEP = 53.28%, TOTAL = 52.66% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.431462175 -265.431462175 0.000018 5.749E-09 1 0.0000 2 -265.431462178 -0.000000003 0.000007 1.516E-09 1 0.0000 3 -265.431462179 0.000000000 0.000003 4.237E-10 1 0.0000 4 -265.431462179 0.000000000 0.000001 3.340E-11 1 0.0000 5 -265.431462179 0.000000000 0.000000 2.518E-11 1 0.0000 6 -265.431462179 0.000000000 0.000000 1.101E-11 1 0.0000 7 -265.431462179 0.000000000 0.000000 3.158E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.4314621788 AFTER 7 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 8.31 , TOTAL = 1109.1 SECONDS ( 18.5 MIN) WALL CLOCK TIME: STEP = 14.82 , TOTAL = 2105.1 SECONDS ( 35.1 MIN) CPU UTILIZATION: STEP = 56.09%, TOTAL = 52.68% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.15 , TOTAL = 1109.2 SECONDS ( 18.5 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 2105.4 SECONDS ( 35.1 MIN) CPU UTILIZATION: STEP = 52.00%, TOTAL = 52.68% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.16 , TOTAL = 1109.4 SECONDS ( 18.5 MIN) WALL CLOCK TIME: STEP = 0.30 , TOTAL = 2105.7 SECONDS ( 35.1 MIN) CPU UTILIZATION: STEP = 53.86%, TOTAL = 52.68% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.431580464 -265.431580464 0.000018 5.905E-09 1 0.0000 2 -265.431580468 -0.000000003 0.000007 1.587E-09 1 0.0000 3 -265.431580468 0.000000000 0.000003 4.562E-10 1 0.0000 4 -265.431580468 0.000000000 0.000001 3.871E-11 1 0.0000 5 -265.431580468 0.000000000 0.000000 3.007E-11 1 0.0000 6 -265.431580468 0.000000000 0.000000 1.317E-11 1 0.0000 7 -265.431580468 0.000000000 0.000000 3.863E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.4315804682 AFTER 7 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 6.16 , TOTAL = 1115.5 SECONDS ( 18.6 MIN) WALL CLOCK TIME: STEP = 14.78 , TOTAL = 2120.5 SECONDS ( 35.3 MIN) CPU UTILIZATION: STEP = 41.67%, TOTAL = 52.61% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.18 , TOTAL = 1115.7 SECONDS ( 18.6 MIN) WALL CLOCK TIME: STEP = 0.35 , TOTAL = 2120.8 SECONDS ( 35.3 MIN) CPU UTILIZATION: STEP = 51.79%, TOTAL = 52.61% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.15 , TOTAL = 1115.9 SECONDS ( 18.6 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 2121.1 SECONDS ( 35.4 MIN) CPU UTILIZATION: STEP = 51.01%, TOTAL = 52.61% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.431352924 -265.431352924 0.000036 1.914E-08 1 0.0000 2 -265.431352939 -0.000000015 0.000019 6.348E-09 1 0.0000 3 -265.431352941 -0.000000002 0.000005 5.317E-10 1 0.0000 4 -265.431352941 0.000000000 0.000002 2.646E-11 1 0.0000 5 -265.431352941 0.000000000 0.000001 9.569E-12 1 0.0000 6 -265.431352941 0.000000000 0.000000 3.591E-12 1 0.0000 7 -265.431352941 0.000000000 0.000000 2.026E-13 1 0.0000 8 -265.431352941 0.000000000 0.000000 5.742E-14 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.4313529415 AFTER 8 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 8.41 , TOTAL = 1124.3 SECONDS ( 18.7 MIN) WALL CLOCK TIME: STEP = 16.62 , TOTAL = 2137.7 SECONDS ( 35.6 MIN) CPU UTILIZATION: STEP = 50.61%, TOTAL = 52.59% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.15 , TOTAL = 1124.4 SECONDS ( 18.7 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 2138.0 SECONDS ( 35.6 MIN) CPU UTILIZATION: STEP = 52.14%, TOTAL = 52.59% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.16 , TOTAL = 1124.6 SECONDS ( 18.7 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 2138.3 SECONDS ( 35.6 MIN) CPU UTILIZATION: STEP = 55.54%, TOTAL = 52.59% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.431362180 -265.431362180 0.000027 6.520E-09 1 0.0000 2 -265.431362183 -0.000000003 0.000007 2.957E-09 1 0.0000 3 -265.431362184 0.000000000 0.000003 3.164E-10 1 0.0000 4 -265.431362184 0.000000000 0.000001 1.047E-10 1 0.0000 5 -265.431362184 0.000000000 0.000000 7.815E-11 1 0.0000 6 -265.431362184 0.000000000 0.000000 3.738E-11 1 0.0000 7 -265.431362184 0.000000000 0.000000 8.069E-12 1 0.0000 8 -265.431362184 0.000000000 0.000000 8.916E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.4313621840 AFTER 8 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 7.13 , TOTAL = 1131.7 SECONDS ( 18.9 MIN) WALL CLOCK TIME: STEP = 15.26 , TOTAL = 2153.6 SECONDS ( 35.9 MIN) CPU UTILIZATION: STEP = 46.73%, TOTAL = 52.55% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.29 , TOTAL = 1132.0 SECONDS ( 18.9 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 2153.8 SECONDS ( 35.9 MIN) CPU UTILIZATION: STEP = 100.95%, TOTAL = 52.56% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.33 , TOTAL = 1132.3 SECONDS ( 18.9 MIN) WALL CLOCK TIME: STEP = 0.31 , TOTAL = 2154.2 SECONDS ( 35.9 MIN) CPU UTILIZATION: STEP = 106.09%, TOTAL = 52.57% Norm(a2) = 0.1822536851 Norm(b2) = 0.0577448293 Norm(a1) = 0.1778457665 Norm(b1) = 0.0550468616 Alpha(a2,b2) = 0.7399650695 Alpha(a1,b1) = 0.6589932899 Alpha(a1,a2) = 0.9972943032 Alpha(b1,b2) = 0.9909902979 Alpha(a1,b2) = 0.6961848361 Alpha(a2,b1) = 0.7001912871 Lambda 1 = 8.8283046223 Lambda 2 = 1.7569881480 Lambda sc = 1.9492748396 Lambda = 1.9492748396 DELTA ENERGY IS 0.170339592385 NSERCH= 20 ENERGY= -265.1721935 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 HYDROGEN 1.0 0.0391679 0.0032084 0.0000000 2 OXYGEN 8.0 -0.0194087 0.0263083 0.0000000 3 CARBON 6.0 -0.0858026 -0.0569184 0.0000000 4 CARBON 6.0 0.0066023 0.0547746 0.0000000 5 CARBON 6.0 0.1003509 0.0423617 0.0000000 6 OXYGEN 8.0 -0.0335569 -0.0720172 0.0000000 7 HYDROGEN 1.0 0.0012043 0.0008827 0.0000000 8 HYDROGEN 1.0 -0.0059717 0.0018540 0.0000000 9 HYDROGEN 1.0 -0.0025855 -0.0004541 0.0000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 SYM.CRD. 1.9203687 -0.0647300 2 SYM.CRD. -0.1947520 0.0012474 3 SYM.CRD. 0.4535003 -0.0328142 4 SYM.CRD. 0.4508916 -0.0141407 5 SYM.CRD. -2.9012021 0.0432147 6 SYM.CRD. -1.3098231 0.0580021 7 SYM.CRD. 0.0000000 0.0000000 8 SYM.CRD. 0.0000000 0.0000000 9 SYM.CRD. -0.7853429 0.0140246 10 SYM.CRD. -0.1451137 0.0025463 11 SYM.CRD. 0.0000000 0.0000000 12 SYM.CRD. 0.0898080 0.0077996 13 SYM.CRD. 0.2738214 -0.0346627 14 SYM.CRD. -0.0236127 -0.0274431 15 SYM.CRD. -0.0653410 -0.0353959 16 SYM.CRD. -0.1435771 -0.0685046 17 SYM.CRD. 0.1421402 0.0053804 18 SYM.CRD. 0.0000000 0.0000000 19 SYM.CRD. 0.0235957 -0.0146326 20 SYM.CRD. 0.0000000 0.0000000 21 SYM.CRD. 0.0000000 0.0000000 MAXIMUM GRADIENT = 0.0685046 RMS GRADIENT = 0.0301642 HESSIAN UPDATED USING THE BFGS FORMULA RADIUS OF STEP TAKEN= 0.07379 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00005454 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 5 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 6 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 7 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 8 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00239538 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.04069938 TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.29 , TOTAL = 1132.6 SECONDS ( 18.9 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 2154.4 SECONDS ( 35.9 MIN) CPU UTILIZATION: STEP = 100.62%, TOTAL = 52.57% NSERCH= 21 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -0.4324677283 -0.1018040524 0.0000000000 OXYGEN 8.0 0.7271398012 -0.3086306978 0.0000000000 CARBON 6.0 0.8597442059 -1.5745802578 0.0000000000 CARBON 6.0 -0.3355927764 -2.3816691222 0.0000000000 CARBON 6.0 -1.7385240031 -1.6038025847 0.0000000000 OXYGEN 8.0 -1.6267482238 -0.3390410794 0.0000000000 HYDROGEN 1.0 1.8476790661 -1.9971329444 0.0000000000 HYDROGEN 1.0 -2.6689380982 -2.1318365948 0.0000000000 HYDROGEN 1.0 -0.2744467626 -3.4526063012 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -0.4324677283 -0.1018040524 0.0000000000 OXYGEN 8.0 0.7271398012 -0.3086306978 0.0000000000 CARBON 6.0 0.8597442059 -1.5745802578 0.0000000000 CARBON 6.0 -0.3355927764 -2.3816691222 0.0000000000 CARBON 6.0 -1.7385240031 -1.6038025847 0.0000000000 OXYGEN 8.0 -1.6267482238 -0.3390410794 0.0000000000 HYDROGEN 1.0 1.8476790661 -1.9971329444 0.0000000000 HYDROGEN 1.0 -2.6689380982 -2.1318365948 0.0000000000 HYDROGEN 1.0 -0.2744467626 -3.4526063012 0.0000000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 1 2 2.2259231 1.1779078 2 STRETCH 1 6 2.3009595 1.2176154 3 STRETCH 2 3 2.4053860 1.2728756 4 STRETCH 3 4 2.7255476 1.4422978 5 STRETCH 3 7 2.0305245 1.0745074 6 STRETCH 4 5 3.0314011 1.6041485 7 STRETCH 4 9 2.0270738 1.0726813 8 STRETCH 5 6 2.3993683 1.2696911 9 STRETCH 5 8 2.0216450 1.0698085 10 BEND 1 2 3 1.8516659 106.0926401 11 BEND 1 6 5 1.8550359 106.2857306 12 BEND 2 1 6 2.7689978 158.6518887 13 BEND 2 3 4 2.0603154 118.0473796 14 BEND 2 3 7 2.0793292 119.1367846 15 BEND 3 4 5 2.0414477 116.9663354 16 BEND 3 4 9 2.1076480 120.7593334 17 BEND 4 3 7 2.1435407 122.8158358 18 BEND 4 5 6 1.9889078 113.9560256 19 BEND 4 5 8 2.1191341 121.4174403 20 BEND 5 4 9 2.1340897 122.2743313 21 BEND 6 5 8 2.1751434 124.6265341 22 TORSION 1 2 3 4 0.0000000 0.0000000 23 TORSION 1 6 5 4 0.0000000 0.0000000 24 TORSION 2 1 6 5 0.0000000 0.0000000 25 TORSION 2 3 4 5 0.0000000 0.0000000 26 TORSION 3 2 1 6 0.0000000 0.0000000 27 TORSION 3 4 5 6 0.0000000 0.0000000 28 TORSION 7 3 4 9 0.0000000 0.0000000 29 TORSION 8 5 4 9 0.0000000 0.0000009 30 PLA.BEND 1 2 3 7 0.0000000 0.0000000 31 PLA.BEND 1 6 5 8 0.0000000 0.0000000 32 PLA.BEND 2 3 4 9 0.0000000 0.0000000 33 PLA.BEND 3 4 5 8 0.0000000 0.0000000 34 PLA.BEND 5 4 3 7 0.0000000 0.0000000 35 PLA.BEND 6 5 4 9 0.0000000 0.0000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ HYDROGEN OXYGEN CARBON CARBON 1 HYDROGEN 0.0000000 1.1779078 * 1.9593064 * 2.2819223 * 2 OXYGEN 1.1779078 * 0.0000000 1.2728756 * 2.3295684 * 3 CARBON 1.9593064 * 1.2728756 * 0.0000000 1.4422978 * 4 CARBON 2.2819223 * 2.3295684 * 1.4422978 * 0.0000000 5 CARBON 1.9904227 * 2.7851334 * 2.5984325 * 1.6041485 * 6 OXYGEN 1.2176154 * 2.3540845 * 2.7765449 * 2.4164875 * 7 HYDROGEN 2.9650196 * 2.0264866 * 1.0745074 * 2.2168771 * 8 HYDROGEN 3.0204026 3.8545330 3.5724128 2.3466821 * 9 HYDROGEN 3.3545262 3.2996603 2.1939396 * 1.0726813 * CARBON OXYGEN HYDROGEN HYDROGEN 1 HYDROGEN 1.9904227 * 1.2176154 * 2.9650196 * 3.0204026 2 OXYGEN 2.7851334 * 2.3540845 * 2.0264866 * 3.8545330 3 CARBON 2.5984325 * 2.7765449 * 1.0745074 * 3.5724128 4 CARBON 1.6041485 * 2.4164875 * 2.2168771 * 2.3466821 * 5 CARBON 0.0000000 1.2696911 * 3.6077086 1.0698085 * 6 OXYGEN 1.2696911 * 0.0000000 3.8497940 2.0737106 * 7 HYDROGEN 3.6077086 3.8497940 0.0000000 4.5186254 8 HYDROGEN 1.0698085 * 2.0737106 * 4.5186254 0.0000000 9 HYDROGEN 2.3583039 * 3.3945556 2.5732899 * 2.7345971 * HYDROGEN 1 HYDROGEN 3.3545262 2 OXYGEN 3.2996603 3 CARBON 2.1939396 * 4 CARBON 1.0726813 * 5 CARBON 2.3583039 * 6 OXYGEN 3.3945556 7 HYDROGEN 2.5732899 * 8 HYDROGEN 2.7345971 * 9 HYDROGEN 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.20 , TOTAL = 1132.8 SECONDS ( 18.9 MIN) WALL CLOCK TIME: STEP = 0.21 , TOTAL = 2154.7 SECONDS ( 35.9 MIN) CPU UTILIZATION: STEP = 95.75%, TOTAL = 52.58% CONDITION NUMBER OF OVERLAP MATRIX IS: 3.15199112E+00 ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.54 , TOTAL = 1133.4 SECONDS ( 18.9 MIN) WALL CLOCK TIME: STEP = 0.54 , TOTAL = 2155.2 SECONDS ( 35.9 MIN) CPU UTILIZATION: STEP = 99.66%, TOTAL = 52.59% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.428495780 -265.428495780 0.007431 1.501E-04 1 0.0000 2 -265.428875060 -0.000379281 0.003534 5.210E-05 1 0.0000 3 -265.428924104 -0.000049044 0.001872 8.413E-06 1 0.0000 4 -265.428935331 -0.000011227 0.000318 6.459E-06 1 0.0000 5 -265.428936771 -0.000001440 0.000151 6.130E-06 1 0.0000 6 -265.428937119 -0.000000347 0.000040 7.839E-07 1 0.0000 7 -265.428937141 -0.000000022 0.000019 4.679E-07 1 0.0000 8 -265.428937146 -0.000000005 0.000007 9.613E-08 1 0.0000 9 -265.428937146 -0.000000001 0.000002 4.168E-08 1 0.0000 10 -265.428937147 0.000000000 0.000002 6.994E-09 1 0.0000 11 -265.428937147 0.000000000 0.000001 8.414E-10 1 0.0000 12 -265.428937147 0.000000000 0.000000 9.894E-11 1 0.0000 13 -265.428937147 0.000000000 0.000000 2.415E-11 1 0.0000 14 -265.428937147 0.000000000 0.000000 1.305E-11 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.4289371466 AFTER 14 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 14.27 , TOTAL = 1147.6 SECONDS ( 19.1 MIN) WALL CLOCK TIME: STEP = 27.55 , TOTAL = 2182.8 SECONDS ( 36.4 MIN) CPU UTILIZATION: STEP = 51.79%, TOTAL = 52.58% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.11 , TOTAL = 1147.8 SECONDS ( 19.1 MIN) WALL CLOCK TIME: STEP = 0.31 , TOTAL = 2183.1 SECONDS ( 36.4 MIN) CPU UTILIZATION: STEP = 35.42%, TOTAL = 52.58% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.11 , TOTAL = 1147.9 SECONDS ( 19.1 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 2183.4 SECONDS ( 36.4 MIN) CPU UTILIZATION: STEP = 38.18%, TOTAL = 52.57% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.429054256 -265.429054256 0.000019 5.866E-09 1 0.0000 2 -265.429054259 -0.000000003 0.000007 1.619E-09 1 0.0000 3 -265.429054259 0.000000000 0.000003 4.239E-10 1 0.0000 4 -265.429054259 0.000000000 0.000001 3.352E-11 1 0.0000 5 -265.429054259 0.000000000 0.000000 2.593E-11 1 0.0000 6 -265.429054260 0.000000000 0.000000 9.576E-12 1 0.0000 7 -265.429054260 0.000000000 0.000000 2.763E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.4290542595 AFTER 7 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 7.57 , TOTAL = 1155.4 SECONDS ( 19.3 MIN) WALL CLOCK TIME: STEP = 15.18 , TOTAL = 2198.5 SECONDS ( 36.6 MIN) CPU UTILIZATION: STEP = 49.87%, TOTAL = 52.55% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.12 , TOTAL = 1155.5 SECONDS ( 19.3 MIN) WALL CLOCK TIME: STEP = 0.35 , TOTAL = 2198.9 SECONDS ( 36.6 MIN) CPU UTILIZATION: STEP = 34.44%, TOTAL = 52.55% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.12 , TOTAL = 1155.7 SECONDS ( 19.3 MIN) WALL CLOCK TIME: STEP = 0.31 , TOTAL = 2199.2 SECONDS ( 36.7 MIN) CPU UTILIZATION: STEP = 38.46%, TOTAL = 52.55% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.429171201 -265.429171201 0.000019 6.008E-09 1 0.0000 2 -265.429171204 -0.000000003 0.000007 1.685E-09 1 0.0000 3 -265.429171205 0.000000000 0.000003 4.520E-10 1 0.0000 4 -265.429171205 0.000000000 0.000001 3.823E-11 1 0.0000 5 -265.429171205 0.000000000 0.000000 3.035E-11 1 0.0000 6 -265.429171205 0.000000000 0.000000 1.125E-11 1 0.0000 7 -265.429171205 0.000000000 0.000000 3.321E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.4291712048 AFTER 7 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 7.62 , TOTAL = 1163.3 SECONDS ( 19.4 MIN) WALL CLOCK TIME: STEP = 13.68 , TOTAL = 2212.9 SECONDS ( 36.9 MIN) CPU UTILIZATION: STEP = 55.71%, TOTAL = 52.57% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.29 , TOTAL = 1163.6 SECONDS ( 19.4 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 2213.2 SECONDS ( 36.9 MIN) CPU UTILIZATION: STEP = 100.21%, TOTAL = 52.58% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.33 , TOTAL = 1163.9 SECONDS ( 19.4 MIN) WALL CLOCK TIME: STEP = 0.32 , TOTAL = 2213.5 SECONDS ( 36.9 MIN) CPU UTILIZATION: STEP = 103.10%, TOTAL = 52.58% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.428945177 -265.428945177 0.000037 1.883E-08 1 0.0000 2 -265.428945192 -0.000000015 0.000019 6.411E-09 1 0.0000 3 -265.428945194 -0.000000002 0.000005 5.104E-10 1 0.0000 4 -265.428945194 0.000000000 0.000002 2.996E-11 1 0.0000 5 -265.428945194 0.000000000 0.000001 1.180E-11 1 0.0000 6 -265.428945194 0.000000000 0.000000 3.789E-12 1 0.0000 7 -265.428945194 0.000000000 0.000000 1.469E-13 1 0.0000 8 -265.428945194 0.000000000 0.000000 4.395E-14 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.4289451943 AFTER 8 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 9.35 , TOTAL = 1173.3 SECONDS ( 19.6 MIN) WALL CLOCK TIME: STEP = 15.85 , TOTAL = 2229.3 SECONDS ( 37.2 MIN) CPU UTILIZATION: STEP = 59.01%, TOTAL = 52.63% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.29 , TOTAL = 1173.5 SECONDS ( 19.6 MIN) WALL CLOCK TIME: STEP = 0.30 , TOTAL = 2229.6 SECONDS ( 37.2 MIN) CPU UTILIZATION: STEP = 97.42%, TOTAL = 52.63% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.33 , TOTAL = 1173.9 SECONDS ( 19.6 MIN) WALL CLOCK TIME: STEP = 0.32 , TOTAL = 2229.9 SECONDS ( 37.2 MIN) CPU UTILIZATION: STEP = 103.10%, TOTAL = 52.64% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.428953257 -265.428953257 0.000026 6.739E-09 1 0.0000 2 -265.428953260 -0.000000003 0.000007 3.140E-09 1 0.0000 3 -265.428953261 0.000000000 0.000003 3.185E-10 1 0.0000 4 -265.428953261 0.000000000 0.000001 1.092E-10 1 0.0000 5 -265.428953261 0.000000000 0.000000 8.481E-11 1 0.0000 6 -265.428953261 0.000000000 0.000000 4.080E-11 1 0.0000 7 -265.428953261 0.000000000 0.000000 9.216E-12 1 0.0000 8 -265.428953261 0.000000000 0.000000 8.703E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.4289532609 AFTER 8 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 9.22 , TOTAL = 1183.1 SECONDS ( 19.7 MIN) WALL CLOCK TIME: STEP = 15.61 , TOTAL = 2245.6 SECONDS ( 37.4 MIN) CPU UTILIZATION: STEP = 59.07%, TOTAL = 52.69% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.07 , TOTAL = 1183.2 SECONDS ( 19.7 MIN) WALL CLOCK TIME: STEP = 0.34 , TOTAL = 2245.9 SECONDS ( 37.4 MIN) CPU UTILIZATION: STEP = 20.55%, TOTAL = 52.68% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.09 , TOTAL = 1183.3 SECONDS ( 19.7 MIN) WALL CLOCK TIME: STEP = 0.34 , TOTAL = 2246.2 SECONDS ( 37.4 MIN) CPU UTILIZATION: STEP = 26.62%, TOTAL = 52.68% Norm(a2) = 0.1883756510 Norm(b2) = 0.0621238110 Norm(a1) = 0.1822536851 Norm(b1) = 0.0577448293 Alpha(a2,b2) = 0.8107835761 Alpha(a1,b1) = 0.7399650695 Alpha(a1,a2) = 0.9973329228 Alpha(b1,b2) = 0.9920839775 Alpha(a1,b2) = 0.7701009368 Alpha(a2,b1) = 0.7796842233 Lambda 1 = 8.9695310438 Lambda 2 = 2.0868433592 Lambda sc = 2.0981170820 Lambda = 2.0981170820 DELTA ENERGY IS 0.166980017489 NSERCH= 21 ENERGY= -265.1513659 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 HYDROGEN 1.0 0.0422848 0.0013024 0.0000000 2 OXYGEN 8.0 -0.0243578 0.0247118 0.0000000 3 CARBON 6.0 -0.0860900 -0.0530825 0.0000000 4 CARBON 6.0 -0.0066835 0.0582049 0.0000000 5 CARBON 6.0 0.1163927 0.0374712 0.0000000 6 OXYGEN 8.0 -0.0335556 -0.0714010 0.0000000 7 HYDROGEN 1.0 0.0013036 0.0011635 0.0000000 8 HYDROGEN 1.0 -0.0065127 0.0019496 0.0000000 9 HYDROGEN 1.0 -0.0027816 -0.0003199 0.0000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 SYM.CRD. 1.9287954 -0.0695194 2 SYM.CRD. -0.1890515 -0.0040040 3 SYM.CRD. 0.4573560 -0.0366776 4 SYM.CRD. 0.4421979 -0.0139758 5 SYM.CRD. -2.9018153 0.0500276 6 SYM.CRD. -1.3081860 0.0612195 7 SYM.CRD. 0.0000000 0.0000000 8 SYM.CRD. 0.0000000 0.0000000 9 SYM.CRD. -0.7823388 0.0171317 10 SYM.CRD. -0.1580349 -0.0001271 11 SYM.CRD. 0.0000000 0.0000000 12 SYM.CRD. 0.0841918 0.0122646 13 SYM.CRD. 0.2763312 -0.0350091 14 SYM.CRD. 0.0028462 -0.0268915 15 SYM.CRD. -0.0587821 -0.0313189 16 SYM.CRD. -0.1360935 -0.0721975 17 SYM.CRD. 0.1555581 -0.0004223 18 SYM.CRD. 0.0000000 0.0000000 19 SYM.CRD. 0.0352121 -0.0203162 20 SYM.CRD. 0.0000000 0.0000000 21 SYM.CRD. 0.0000000 0.0000000 MAXIMUM GRADIENT = 0.0721975 RMS GRADIENT = 0.0321004 HESSIAN UPDATED USING THE BFGS FORMULA RADIUS OF STEP TAKEN= 0.07667 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00006179 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00257564 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.04431459 TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.02 , TOTAL = 1183.3 SECONDS ( 19.7 MIN) WALL CLOCK TIME: STEP = 0.16 , TOTAL = 2246.4 SECONDS ( 37.4 MIN) CPU UTILIZATION: STEP = 12.47%, TOTAL = 52.67% NSERCH= 22 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -0.4554507192 -0.1124888736 0.0000000000 OXYGEN 8.0 0.7223132561 -0.3093465638 0.0000000000 CARBON 6.0 0.8620187357 -1.5737824013 0.0000000000 CARBON 6.0 -0.3289222725 -2.3858727334 0.0000000000 CARBON 6.0 -1.7469686313 -1.6023720125 0.0000000000 OXYGEN 8.0 -1.6209070272 -0.3364936393 0.0000000000 HYDROGEN 1.0 1.8506325559 -1.9952328069 0.0000000000 HYDROGEN 1.0 -2.6795570999 -2.1245456749 0.0000000000 HYDROGEN 1.0 -0.2658597552 -3.4566627775 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -0.4554507192 -0.1124888736 0.0000000000 OXYGEN 8.0 0.7223132561 -0.3093465638 0.0000000000 CARBON 6.0 0.8620187357 -1.5737824013 0.0000000000 CARBON 6.0 -0.3289222725 -2.3858727334 0.0000000000 CARBON 6.0 -1.7469686313 -1.6023720125 0.0000000000 OXYGEN 8.0 -1.6209070272 -0.3364936393 0.0000000000 HYDROGEN 1.0 1.8506325559 -1.9952328069 0.0000000000 HYDROGEN 1.0 -2.6795570999 -2.1245456749 0.0000000000 HYDROGEN 1.0 -0.2658597552 -3.4566627775 0.0000000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 1 2 2.2565266 1.1941026 2 STRETCH 1 6 2.2427047 1.1867883 3 STRETCH 2 3 2.4039778 1.2721303 4 STRETCH 3 4 2.7239803 1.4414684 5 STRETCH 3 7 2.0308864 1.0746989 6 STRETCH 4 5 3.0615479 1.6201015 7 STRETCH 4 9 2.0270059 1.0726454 8 STRETCH 5 6 2.4039956 1.2721398 9 STRETCH 5 8 2.0197861 1.0688249 10 BEND 1 2 3 1.8464527 105.7939467 11 BEND 1 6 5 1.8599412 106.5667791 12 BEND 2 1 6 2.7860905 159.6312291 13 BEND 2 3 4 2.0592219 117.9847266 14 BEND 2 3 7 2.0838133 119.3937092 15 BEND 3 4 5 2.0383481 116.7887459 16 BEND 3 4 9 2.1104385 120.9192189 17 BEND 4 3 7 2.1401500 122.6215642 18 BEND 4 5 6 1.9763161 113.2345725 19 BEND 4 5 8 2.1263894 121.8331404 20 BEND 5 4 9 2.1343987 122.2920352 21 BEND 6 5 8 2.1804798 124.9322871 22 TORSION 1 2 3 4 0.0000000 0.0000000 23 TORSION 1 6 5 4 0.0000000 0.0000000 24 TORSION 2 1 6 5 0.0000000 0.0000000 25 TORSION 2 3 4 5 0.0000000 0.0000000 26 TORSION 3 2 1 6 0.0000000 0.0000000 27 TORSION 3 4 5 6 0.0000000 0.0000000 28 TORSION 7 3 4 9 0.0000000 0.0000000 29 TORSION 8 5 4 9 0.0000000 0.0000000 30 PLA.BEND 1 2 3 7 0.0000000 0.0000000 31 PLA.BEND 1 6 5 8 0.0000000 0.0000000 32 PLA.BEND 2 3 4 9 0.0000000 0.0000000 33 PLA.BEND 3 4 5 8 0.0000000 0.0000000 34 PLA.BEND 5 4 3 7 0.0000000 0.0000000 35 PLA.BEND 6 5 4 9 0.0000000 0.0000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ HYDROGEN OXYGEN CARBON CARBON 1 HYDROGEN 0.0000000 1.1941026 * 1.9675123 * 2.2769022 * 2 OXYGEN 1.1941026 * 0.0000000 1.2721303 * 2.3274572 * 3 CARBON 1.9675123 * 1.2721303 * 0.0000000 1.4414684 * 4 CARBON 2.2769022 * 2.3274572 * 1.4414684 * 0.0000000 5 CARBON 1.9717430 * 2.7873406 * 2.6091440 * 1.6201015 * 6 OXYGEN 1.1867883 * 2.3433775 * 2.7741312 * 2.4226389 * 7 HYDROGEN 2.9770362 * 2.0286244 * 1.0746989 * 2.2142852 * 8 HYDROGEN 2.9991702 * 3.8558617 3.5841456 2.3651165 * 9 HYDROGEN 3.3495438 3.2988006 2.1948459 * 1.0726454 * CARBON OXYGEN HYDROGEN HYDROGEN 1 HYDROGEN 1.9717430 * 1.1867883 * 2.9770362 * 2.9991702 * 2 OXYGEN 2.7873406 * 2.3433775 * 2.0286244 * 3.8558617 3 CARBON 2.6091440 * 2.7741312 * 1.0746989 * 3.5841456 4 CARBON 1.6201015 * 2.4226389 * 2.2142852 * 2.3651165 * 5 CARBON 0.0000000 1.2721398 * 3.6189880 1.0688249 * 6 OXYGEN 1.2721398 * 0.0000000 3.8474671 2.0779485 * 7 HYDROGEN 3.6189880 3.8474671 0.0000000 4.5320349 8 HYDROGEN 1.0688249 * 2.0779485 * 4.5320349 0.0000000 9 HYDROGEN 2.3731999 * 3.4017067 2.5720259 * 2.7568951 * HYDROGEN 1 HYDROGEN 3.3495438 2 OXYGEN 3.2988006 3 CARBON 2.1948459 * 4 CARBON 1.0726454 * 5 CARBON 2.3731999 * 6 OXYGEN 3.4017067 7 HYDROGEN 2.5720259 * 8 HYDROGEN 2.7568951 * 9 HYDROGEN 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.05 , TOTAL = 1183.3 SECONDS ( 19.7 MIN) WALL CLOCK TIME: STEP = 0.21 , TOTAL = 2246.6 SECONDS ( 37.4 MIN) CPU UTILIZATION: STEP = 23.79%, TOTAL = 52.67% CONDITION NUMBER OF OVERLAP MATRIX IS: 3.14628676E+00 ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.11 , TOTAL = 1183.4 SECONDS ( 19.7 MIN) WALL CLOCK TIME: STEP = 0.56 , TOTAL = 2247.2 SECONDS ( 37.5 MIN) CPU UTILIZATION: STEP = 19.74%, TOTAL = 52.66% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.425466049 -265.425466049 0.007751 1.684E-04 1 0.0000 2 -265.425887544 -0.000421495 0.003756 5.714E-05 1 0.0000 3 -265.425941865 -0.000054321 0.001953 8.767E-06 1 0.0000 4 -265.425954146 -0.000012281 0.000338 6.447E-06 1 0.0000 5 -265.425955692 -0.000001546 0.000141 6.143E-06 1 0.0000 6 -265.425956074 -0.000000382 0.000042 7.341E-07 1 0.0000 7 -265.425956098 -0.000000024 0.000021 4.205E-07 1 0.0000 8 -265.425956103 -0.000000005 0.000008 7.390E-08 1 0.0000 9 -265.425956104 -0.000000001 0.000003 2.530E-08 1 0.0000 10 -265.425956104 0.000000000 0.000001 1.431E-08 1 0.0000 11 -265.425956104 0.000000000 0.000001 2.356E-09 1 0.0000 12 -265.425956104 0.000000000 0.000000 1.853E-10 1 0.0000 13 -265.425956104 0.000000000 0.000000 1.960E-11 1 0.0000 14 -265.425956104 0.000000000 0.000000 8.944E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.4259561044 AFTER 14 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 14.54 , TOTAL = 1198.0 SECONDS ( 20.0 MIN) WALL CLOCK TIME: STEP = 27.40 , TOTAL = 2274.6 SECONDS ( 37.9 MIN) CPU UTILIZATION: STEP = 53.07%, TOTAL = 52.67% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.28 , TOTAL = 1198.3 SECONDS ( 20.0 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 2274.8 SECONDS ( 37.9 MIN) CPU UTILIZATION: STEP = 97.04%, TOTAL = 52.67% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.34 , TOTAL = 1198.6 SECONDS ( 20.0 MIN) WALL CLOCK TIME: STEP = 0.32 , TOTAL = 2275.2 SECONDS ( 37.9 MIN) CPU UTILIZATION: STEP = 106.54%, TOTAL = 52.68% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.426071743 -265.426071743 0.000019 5.993E-09 1 0.0000 2 -265.426071747 -0.000000003 0.000007 1.737E-09 1 0.0000 3 -265.426071747 0.000000000 0.000003 4.254E-10 1 0.0000 4 -265.426071747 0.000000000 0.000001 3.414E-11 1 0.0000 5 -265.426071747 0.000000000 0.000000 2.689E-11 1 0.0000 6 -265.426071747 0.000000000 0.000000 8.192E-12 1 0.0000 7 -265.426071747 0.000000000 0.000000 2.100E-12 1 0.0000 8 -265.426071747 0.000000000 0.000000 2.172E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.4260717470 AFTER 8 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 7.98 , TOTAL = 1206.6 SECONDS ( 20.1 MIN) WALL CLOCK TIME: STEP = 15.89 , TOTAL = 2291.1 SECONDS ( 38.2 MIN) CPU UTILIZATION: STEP = 50.21%, TOTAL = 52.66% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.14 , TOTAL = 1206.7 SECONDS ( 20.1 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 2291.3 SECONDS ( 38.2 MIN) CPU UTILIZATION: STEP = 48.67%, TOTAL = 52.66% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.17 , TOTAL = 1206.9 SECONDS ( 20.1 MIN) WALL CLOCK TIME: STEP = 0.32 , TOTAL = 2291.7 SECONDS ( 38.2 MIN) CPU UTILIZATION: STEP = 53.28%, TOTAL = 52.66% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.426187220 -265.426187220 0.000019 6.079E-09 1 0.0000 2 -265.426187224 -0.000000003 0.000007 1.775E-09 1 0.0000 3 -265.426187224 0.000000000 0.000003 4.396E-10 1 0.0000 4 -265.426187224 0.000000000 0.000001 3.615E-11 1 0.0000 5 -265.426187224 0.000000000 0.000000 2.887E-11 1 0.0000 6 -265.426187224 0.000000000 0.000000 8.857E-12 1 0.0000 7 -265.426187224 0.000000000 0.000000 2.321E-12 1 0.0000 8 -265.426187224 0.000000000 0.000000 2.341E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.4261872242 AFTER 8 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 9.73 , TOTAL = 1216.6 SECONDS ( 20.3 MIN) WALL CLOCK TIME: STEP = 15.73 , TOTAL = 2307.4 SECONDS ( 38.5 MIN) CPU UTILIZATION: STEP = 61.87%, TOTAL = 52.73% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.12 , TOTAL = 1216.7 SECONDS ( 20.3 MIN) WALL CLOCK TIME: STEP = 0.35 , TOTAL = 2307.7 SECONDS ( 38.5 MIN) CPU UTILIZATION: STEP = 34.52%, TOTAL = 52.72% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.11 , TOTAL = 1216.8 SECONDS ( 20.3 MIN) WALL CLOCK TIME: STEP = 0.31 , TOTAL = 2308.0 SECONDS ( 38.5 MIN) CPU UTILIZATION: STEP = 35.25%, TOTAL = 52.72% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.425962751 -265.425962751 0.000036 1.850E-08 1 0.0000 2 -265.425962766 -0.000000015 0.000019 6.460E-09 1 0.0000 3 -265.425962769 -0.000000002 0.000006 4.969E-10 1 0.0000 4 -265.425962769 0.000000000 0.000002 3.474E-11 1 0.0000 5 -265.425962769 0.000000000 0.000001 1.570E-11 1 0.0000 6 -265.425962769 0.000000000 0.000000 4.246E-12 1 0.0000 7 -265.425962769 0.000000000 0.000000 1.505E-13 1 0.0000 8 -265.425962769 0.000000000 0.000000 4.158E-14 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.4259627688 AFTER 8 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 9.68 , TOTAL = 1226.5 SECONDS ( 20.4 MIN) WALL CLOCK TIME: STEP = 16.88 , TOTAL = 2324.9 SECONDS ( 38.7 MIN) CPU UTILIZATION: STEP = 57.35%, TOTAL = 52.76% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.28 , TOTAL = 1226.8 SECONDS ( 20.4 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 2325.2 SECONDS ( 38.8 MIN) CPU UTILIZATION: STEP = 96.98%, TOTAL = 52.76% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.37 , TOTAL = 1227.2 SECONDS ( 20.5 MIN) WALL CLOCK TIME: STEP = 0.35 , TOTAL = 2325.6 SECONDS ( 38.8 MIN) CPU UTILIZATION: STEP = 105.09%, TOTAL = 52.77% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.425969447 -265.425969447 0.000026 7.022E-09 1 0.0000 2 -265.425969449 -0.000000003 0.000007 3.390E-09 1 0.0000 3 -265.425969450 0.000000000 0.000003 3.244E-10 1 0.0000 4 -265.425969450 0.000000000 0.000001 1.164E-10 1 0.0000 5 -265.425969450 0.000000000 0.000000 9.359E-11 1 0.0000 6 -265.425969450 0.000000000 0.000000 4.382E-11 1 0.0000 7 -265.425969450 0.000000000 0.000000 1.030E-11 1 0.0000 8 -265.425969450 0.000000000 0.000000 8.411E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.4259694498 AFTER 8 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 9.10 , TOTAL = 1236.3 SECONDS ( 20.6 MIN) WALL CLOCK TIME: STEP = 16.71 , TOTAL = 2342.3 SECONDS ( 39.0 MIN) CPU UTILIZATION: STEP = 54.47%, TOTAL = 52.78% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.17 , TOTAL = 1236.5 SECONDS ( 20.6 MIN) WALL CLOCK TIME: STEP = 0.34 , TOTAL = 2342.6 SECONDS ( 39.0 MIN) CPU UTILIZATION: STEP = 50.23%, TOTAL = 52.78% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.17 , TOTAL = 1236.6 SECONDS ( 20.6 MIN) WALL CLOCK TIME: STEP = 0.34 , TOTAL = 2342.9 SECONDS ( 39.0 MIN) CPU UTILIZATION: STEP = 50.59%, TOTAL = 52.78% Norm(a2) = 0.1962163561 Norm(b2) = 0.0679305985 Norm(a1) = 0.1883756510 Norm(b1) = 0.0621238110 Alpha(a2,b2) = 0.8688132927 Alpha(a1,b1) = 0.8107835761 Alpha(a1,a2) = 0.9976085400 Alpha(b1,b2) = 0.9934412603 Alpha(a1,b2) = 0.8351853043 Alpha(a2,b1) = 0.8449191626 Lambda 1 = 9.0214785807 Lambda 2 = 2.3111618738 Lambda sc = 2.2988277610 Lambda = 2.2988277610 DELTA ENERGY IS 0.163175367683 NSERCH= 22 ENERGY= -265.1235569 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 HYDROGEN 1.0 0.0447751 -0.0009476 0.0000000 2 OXYGEN 8.0 -0.0293253 0.0224217 0.0000000 3 CARBON 6.0 -0.0871757 -0.0483019 0.0000000 4 CARBON 6.0 -0.0239630 0.0630674 0.0000000 5 CARBON 6.0 0.1382299 0.0310253 0.0000000 6 OXYGEN 8.0 -0.0335200 -0.0707349 0.0000000 7 HYDROGEN 1.0 0.0013981 0.0014760 0.0000000 8 HYDROGEN 1.0 -0.0073016 0.0021608 0.0000000 9 HYDROGEN 1.0 -0.0031176 -0.0001668 0.0000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 SYM.CRD. 1.9381241 -0.0764337 2 SYM.CRD. -0.1819339 -0.0108528 3 SYM.CRD. 0.4617813 -0.0416605 4 SYM.CRD. 0.4339738 -0.0141745 5 SYM.CRD. -2.9031978 0.0587544 6 SYM.CRD. -1.3075466 0.0658156 7 SYM.CRD. 0.0000000 0.0000000 8 SYM.CRD. 0.0000000 0.0000000 9 SYM.CRD. -0.7801819 0.0209443 10 SYM.CRD. -0.1707110 -0.0031710 11 SYM.CRD. 0.0000000 0.0000000 12 SYM.CRD. 0.0779213 0.0174247 13 SYM.CRD. 0.2789375 -0.0359896 14 SYM.CRD. 0.0293051 -0.0254145 15 SYM.CRD. -0.0524666 -0.0255740 16 SYM.CRD. -0.1279430 -0.0776384 17 SYM.CRD. 0.1703585 -0.0077777 18 SYM.CRD. 0.0000000 0.0000000 19 SYM.CRD. 0.0486998 -0.0277545 20 SYM.CRD. 0.0000000 0.0000000 21 SYM.CRD. 0.0000000 0.0000000 MAXIMUM GRADIENT = 0.0776384 RMS GRADIENT = 0.0351095 HESSIAN UPDATED USING THE BFGS FORMULA RADIUS OF STEP TAKEN= 0.08072 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00007376 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00277045 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.04842718 TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.06 , TOTAL = 1236.7 SECONDS ( 20.6 MIN) WALL CLOCK TIME: STEP = 0.11 , TOTAL = 2343.1 SECONDS ( 39.1 MIN) CPU UTILIZATION: STEP = 56.87%, TOTAL = 52.78% NSERCH= 23 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -0.4784825897 -0.1236870941 0.0000000000 OXYGEN 8.0 0.7186657804 -0.3101376229 0.0000000000 CARBON 6.0 0.8645949003 -1.5727672435 0.0000000000 CARBON 6.0 -0.3209597552 -2.3904113744 0.0000000000 CARBON 6.0 -1.7577956354 -1.6008167503 0.0000000000 OXYGEN 8.0 -1.6156738338 -0.3338268900 0.0000000000 HYDROGEN 1.0 1.8538942213 -1.9934570724 0.0000000000 HYDROGEN 1.0 -2.6923818915 -2.1171353647 0.0000000000 HYDROGEN 1.0 -0.2549982393 -3.4609838894 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -0.4784825897 -0.1236870941 0.0000000000 OXYGEN 8.0 0.7186657804 -0.3101376229 0.0000000000 CARBON 6.0 0.8645949003 -1.5727672435 0.0000000000 CARBON 6.0 -0.3209597552 -2.3904113744 0.0000000000 CARBON 6.0 -1.7577956354 -1.6008167503 0.0000000000 OXYGEN 8.0 -1.6156738338 -0.3338268900 0.0000000000 HYDROGEN 1.0 1.8538942213 -1.9934570724 0.0000000000 HYDROGEN 1.0 -2.6923818915 -2.1171353647 0.0000000000 HYDROGEN 1.0 -0.2549982393 -3.4609838894 0.0000000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 1 2 2.2895557 1.2115808 2 STRETCH 1 6 2.1853622 1.1564440 3 STRETCH 2 3 2.4019070 1.2710346 4 STRETCH 3 4 2.7215215 1.4401673 5 STRETCH 3 7 2.0315153 1.0750317 6 STRETCH 4 5 3.0982039 1.6394990 7 STRETCH 4 9 2.0269251 1.0726026 8 STRETCH 5 6 2.4092798 1.2749360 9 STRETCH 5 8 2.0177074 1.0677249 10 BEND 1 2 3 1.8403656 105.4451836 11 BEND 1 6 5 1.8652294 106.8697706 12 BEND 2 1 6 2.8043612 160.6780598 13 BEND 2 3 4 2.0594922 118.0002105 14 BEND 2 3 7 2.0879354 119.6298881 15 BEND 3 4 5 2.0353440 116.6166215 16 BEND 3 4 9 2.1130217 121.0672256 17 BEND 4 3 7 2.1357577 122.3699014 18 BEND 4 5 6 1.9615782 112.3901540 19 BEND 4 5 8 2.1343774 122.2908149 20 BEND 5 4 9 2.1348196 122.3161529 21 BEND 6 5 8 2.1872297 125.3190311 22 TORSION 1 2 3 4 0.0000000 0.0000000 23 TORSION 1 6 5 4 0.0000000 0.0000009 24 TORSION 2 1 6 5 0.0000000 0.0000000 25 TORSION 2 3 4 5 0.0000000 0.0000000 26 TORSION 3 2 1 6 0.0000000 0.0000000 27 TORSION 3 4 5 6 0.0000000 0.0000000 28 TORSION 7 3 4 9 0.0000000 0.0000000 29 TORSION 8 5 4 9 0.0000000 0.0000000 30 PLA.BEND 1 2 3 7 0.0000000 0.0000000 31 PLA.BEND 1 6 5 8 0.0000000 0.0000000 32 PLA.BEND 2 3 4 9 0.0000000 0.0000000 33 PLA.BEND 3 4 5 8 0.0000000 0.0000000 34 PLA.BEND 5 4 3 7 0.0000000 0.0000000 35 PLA.BEND 6 5 4 9 0.0000000 0.0000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ HYDROGEN OXYGEN CARBON CARBON 1 HYDROGEN 0.0000000 1.2115808 * 1.9757759 * 2.2721911 * 2 OXYGEN 1.2115808 * 0.0000000 1.2710346 * 2.3255881 * 3 CARBON 1.9757759 * 1.2710346 * 0.0000000 1.4401673 * 4 CARBON 2.2721911 * 2.3255881 * 1.4401673 * 0.0000000 5 CARBON 1.9541120 * 2.7926177 * 2.6225405 * 1.6394990 * 6 OXYGEN 1.1564440 * 2.3344598 * 2.7724910 * 2.4301902 * 7 HYDROGEN 2.9893179 * 2.0303468 * 1.0750317 * 2.2107832 * 8 HYDROGEN 2.9791251 * 3.8601149 3.5983914 2.3871160 * 9 HYDROGEN 3.3447713 3.2978559 2.1951881 * 1.0726026 * CARBON OXYGEN HYDROGEN HYDROGEN 1 HYDROGEN 1.9541120 * 1.1564440 * 2.9893179 * 2.9791251 * 2 OXYGEN 2.7926177 * 2.3344598 * 2.0303468 * 3.8601149 3 CARBON 2.6225405 * 2.7724910 * 1.0750317 * 3.5983914 4 CARBON 1.6394990 * 2.4301902 * 2.2107832 * 2.3871160 * 5 CARBON 0.0000000 1.2749360 * 3.6329699 1.0677249 * 6 OXYGEN 1.2749360 * 0.0000000 3.8460727 2.0831441 * 7 HYDROGEN 3.6329699 3.8460727 0.0000000 4.5479581 8 HYDROGEN 1.0677249 * 2.0831441 * 4.5479581 0.0000000 9 HYDROGEN 2.3913640 * 3.4103591 2.5692533 * 2.7833016 * HYDROGEN 1 HYDROGEN 3.3447713 2 OXYGEN 3.2978559 3 CARBON 2.1951881 * 4 CARBON 1.0726026 * 5 CARBON 2.3913640 * 6 OXYGEN 3.4103591 7 HYDROGEN 2.5692533 * 8 HYDROGEN 2.7833016 * 9 HYDROGEN 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.11 , TOTAL = 1236.8 SECONDS ( 20.6 MIN) WALL CLOCK TIME: STEP = 0.21 , TOTAL = 2343.3 SECONDS ( 39.1 MIN) CPU UTILIZATION: STEP = 52.73%, TOTAL = 52.78% CONDITION NUMBER OF OVERLAP MATRIX IS: 3.13905230E+00 ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.24 , TOTAL = 1237.0 SECONDS ( 20.6 MIN) WALL CLOCK TIME: STEP = 0.49 , TOTAL = 2343.8 SECONDS ( 39.1 MIN) CPU UTILIZATION: STEP = 48.50%, TOTAL = 52.78% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.421636262 -265.421636262 0.007965 1.897E-04 1 0.0000 2 -265.422110090 -0.000473829 0.003935 6.286E-05 1 0.0000 3 -265.422170247 -0.000060157 0.002013 9.162E-06 1 0.0000 4 -265.422183705 -0.000013458 0.000352 6.317E-06 1 0.0000 5 -265.422185351 -0.000001646 0.000146 6.225E-06 1 0.0000 6 -265.422185776 -0.000000424 0.000046 6.826E-07 1 0.0000 7 -265.422185802 -0.000000027 0.000022 3.273E-07 1 0.0000 8 -265.422185808 -0.000000006 0.000009 6.223E-08 1 0.0000 9 -265.422185809 -0.000000001 0.000002 3.782E-08 1 0.0000 10 -265.422185809 0.000000000 0.000002 1.226E-08 1 0.0000 11 -265.422185810 0.000000000 0.000001 3.149E-09 1 0.0000 12 -265.422185810 0.000000000 0.000000 1.243E-10 1 0.0000 13 -265.422185810 0.000000000 0.000000 1.793E-11 1 0.0000 14 -265.422185810 0.000000000 0.000000 4.584E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.4221858096 AFTER 14 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 15.38 , TOTAL = 1252.4 SECONDS ( 20.9 MIN) WALL CLOCK TIME: STEP = 26.81 , TOTAL = 2370.6 SECONDS ( 39.5 MIN) CPU UTILIZATION: STEP = 57.36%, TOTAL = 52.83% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.14 , TOTAL = 1252.5 SECONDS ( 20.9 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 2370.9 SECONDS ( 39.5 MIN) CPU UTILIZATION: STEP = 48.70%, TOTAL = 52.83% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.16 , TOTAL = 1252.7 SECONDS ( 20.9 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 2371.1 SECONDS ( 39.5 MIN) CPU UTILIZATION: STEP = 55.53%, TOTAL = 52.83% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.422299822 -265.422299822 0.000019 6.118E-09 1 0.0000 2 -265.422299825 -0.000000003 0.000007 1.866E-09 1 0.0000 3 -265.422299825 0.000000000 0.000003 4.259E-10 1 0.0000 4 -265.422299825 0.000000000 0.000001 3.429E-11 1 0.0000 5 -265.422299825 0.000000000 0.000000 2.691E-11 1 0.0000 6 -265.422299825 0.000000000 0.000000 6.545E-12 1 0.0000 7 -265.422299825 0.000000000 0.000000 1.382E-12 1 0.0000 8 -265.422299825 0.000000000 0.000000 2.521E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.4222998254 AFTER 8 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 7.86 , TOTAL = 1260.6 SECONDS ( 21.0 MIN) WALL CLOCK TIME: STEP = 16.03 , TOTAL = 2387.2 SECONDS ( 39.8 MIN) CPU UTILIZATION: STEP = 49.02%, TOTAL = 52.81% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.28 , TOTAL = 1260.8 SECONDS ( 21.0 MIN) WALL CLOCK TIME: STEP = 0.31 , TOTAL = 2387.5 SECONDS ( 39.8 MIN) CPU UTILIZATION: STEP = 89.55%, TOTAL = 52.81% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.30 , TOTAL = 1261.1 SECONDS ( 21.0 MIN) WALL CLOCK TIME: STEP = 0.28 , TOTAL = 2387.8 SECONDS ( 39.8 MIN) CPU UTILIZATION: STEP = 108.26%, TOTAL = 52.82% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.422413674 -265.422413674 0.000019 6.185E-09 1 0.0000 2 -265.422413678 -0.000000003 0.000007 1.895E-09 1 0.0000 3 -265.422413678 0.000000000 0.000003 4.357E-10 1 0.0000 4 -265.422413678 0.000000000 0.000001 3.582E-11 1 0.0000 5 -265.422413678 0.000000000 0.000000 2.841E-11 1 0.0000 6 -265.422413678 0.000000000 0.000000 6.957E-12 1 0.0000 7 -265.422413678 0.000000000 0.000000 1.495E-12 1 0.0000 8 -265.422413678 0.000000000 0.000000 2.696E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.4224136783 AFTER 8 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 8.01 , TOTAL = 1269.2 SECONDS ( 21.2 MIN) WALL CLOCK TIME: STEP = 16.33 , TOTAL = 2404.1 SECONDS ( 40.1 MIN) CPU UTILIZATION: STEP = 49.05%, TOTAL = 52.79% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.34 , TOTAL = 1269.5 SECONDS ( 21.2 MIN) WALL CLOCK TIME: STEP = 0.35 , TOTAL = 2404.4 SECONDS ( 40.1 MIN) CPU UTILIZATION: STEP = 97.82%, TOTAL = 52.80% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.31 , TOTAL = 1269.8 SECONDS ( 21.2 MIN) WALL CLOCK TIME: STEP = 0.30 , TOTAL = 2404.7 SECONDS ( 40.1 MIN) CPU UTILIZATION: STEP = 104.70%, TOTAL = 52.80% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.422190792 -265.422190792 0.000036 1.806E-08 1 0.0000 2 -265.422190808 -0.000000015 0.000019 6.441E-09 1 0.0000 3 -265.422190810 -0.000000002 0.000006 4.862E-10 1 0.0000 4 -265.422190810 0.000000000 0.000002 4.183E-11 1 0.0000 5 -265.422190810 0.000000000 0.000001 2.222E-11 1 0.0000 6 -265.422190810 0.000000000 0.000000 4.937E-12 1 0.0000 7 -265.422190810 0.000000000 0.000000 2.204E-13 1 0.0000 8 -265.422190810 0.000000000 0.000000 5.558E-14 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.4221908103 AFTER 8 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 8.62 , TOTAL = 1278.4 SECONDS ( 21.3 MIN) WALL CLOCK TIME: STEP = 15.21 , TOTAL = 2420.0 SECONDS ( 40.3 MIN) CPU UTILIZATION: STEP = 56.67%, TOTAL = 52.83% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.11 , TOTAL = 1278.5 SECONDS ( 21.3 MIN) WALL CLOCK TIME: STEP = 0.33 , TOTAL = 2420.3 SECONDS ( 40.3 MIN) CPU UTILIZATION: STEP = 33.48%, TOTAL = 52.83% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.12 , TOTAL = 1278.7 SECONDS ( 21.3 MIN) WALL CLOCK TIME: STEP = 0.32 , TOTAL = 2420.6 SECONDS ( 40.3 MIN) CPU UTILIZATION: STEP = 37.49%, TOTAL = 52.82% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.422195822 -265.422195822 0.000025 7.372E-09 1 0.0000 2 -265.422195824 -0.000000003 0.000007 3.716E-09 1 0.0000 3 -265.422195825 0.000000000 0.000003 3.335E-10 1 0.0000 4 -265.422195825 0.000000000 0.000001 1.273E-10 1 0.0000 5 -265.422195825 0.000000000 0.000000 1.060E-10 1 0.0000 6 -265.422195825 0.000000000 0.000000 4.587E-11 1 0.0000 7 -265.422195825 0.000000000 0.000000 1.110E-11 1 0.0000 8 -265.422195825 0.000000000 0.000000 7.949E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.4221958247 AFTER 8 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 9.34 , TOTAL = 1288.0 SECONDS ( 21.5 MIN) WALL CLOCK TIME: STEP = 16.57 , TOTAL = 2437.2 SECONDS ( 40.6 MIN) CPU UTILIZATION: STEP = 56.35%, TOTAL = 52.85% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.34 , TOTAL = 1288.3 SECONDS ( 21.5 MIN) WALL CLOCK TIME: STEP = 0.38 , TOTAL = 2437.6 SECONDS ( 40.6 MIN) CPU UTILIZATION: STEP = 90.06%, TOTAL = 52.85% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.39 , TOTAL = 1288.7 SECONDS ( 21.5 MIN) WALL CLOCK TIME: STEP = 0.38 , TOTAL = 2437.9 SECONDS ( 40.6 MIN) CPU UTILIZATION: STEP = 103.16%, TOTAL = 52.86% Norm(a2) = 0.2056979279 Norm(b2) = 0.0751408083 Norm(a1) = 0.1962163561 Norm(b1) = 0.0679305985 Alpha(a2,b2) = 0.9132505093 Alpha(a1,b1) = 0.8688132927 Alpha(a1,a2) = 0.9979906917 Alpha(b1,b2) = 0.9944249910 Alpha(a1,b2) = 0.8883574201 Alpha(a2,b1) = 0.8951734118 Lambda 1 = 8.9736327050 Lambda 2 = 2.5328754257 Lambda sc = 2.5061791662 Lambda = 2.5061791662 DELTA ENERGY IS 0.158788446467 NSERCH= 23 ENERGY= -265.0969693 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 HYDROGEN 1.0 0.0449249 -0.0035006 0.0000000 2 OXYGEN 8.0 -0.0337096 0.0184018 0.0000000 3 CARBON 6.0 -0.0857495 -0.0408216 0.0000000 4 CARBON 6.0 -0.0446990 0.0672892 0.0000000 5 CARBON 6.0 0.1609557 0.0217218 0.0000000 6 OXYGEN 8.0 -0.0318325 -0.0673042 0.0000000 7 HYDROGEN 1.0 0.0015603 0.0017819 0.0000000 8 HYDROGEN 1.0 -0.0079914 0.0024184 0.0000000 9 HYDROGEN 1.0 -0.0034589 0.0000133 0.0000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 SYM.CRD. 1.9486348 -0.0827078 2 SYM.CRD. -0.1731351 -0.0190431 3 SYM.CRD. 0.4669728 -0.0461710 4 SYM.CRD. 0.4264374 -0.0144512 5 SYM.CRD. -2.9053836 0.0674874 6 SYM.CRD. -1.3080988 0.0694178 7 SYM.CRD. 0.0000000 0.0000000 8 SYM.CRD. 0.0000000 0.0000000 9 SYM.CRD. -0.7791653 0.0250938 10 SYM.CRD. -0.1831734 -0.0066612 11 SYM.CRD. 0.0000000 0.0000000 12 SYM.CRD. 0.0710164 0.0228649 13 SYM.CRD. 0.2817627 -0.0363426 14 SYM.CRD. 0.0557639 -0.0220175 15 SYM.CRD. -0.0463562 -0.0171591 16 SYM.CRD. -0.1190228 -0.0818407 17 SYM.CRD. 0.1867722 -0.0164414 18 SYM.CRD. 0.0000000 0.0000000 19 SYM.CRD. 0.0644937 -0.0361460 20 SYM.CRD. 0.0000000 0.0000000 21 SYM.CRD. 0.0000000 0.0000000 MAXIMUM GRADIENT = 0.0827078 RMS GRADIENT = 0.0381031 HESSIAN UPDATED USING THE BFGS FORMULA RADIUS OF STEP TAKEN= 0.08609 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00009182 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 5 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 6 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 7 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 8 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 9 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 10 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 11 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 12 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 13 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 14 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 15 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 16 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 17 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 18 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 19 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 20 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 21 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 22 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 23 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 24 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 25 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 26 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 27 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 28 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 29 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 30 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 31 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 32 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 33 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 34 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 35 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 36 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 37 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 38 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 39 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 40 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 41 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 42 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 43 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 44 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 45 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 46 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 47 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 48 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 49 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 50 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 51 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 52 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 53 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 54 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 55 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 56 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 57 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 58 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 59 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 60 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 61 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 62 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 63 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 64 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 65 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 66 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 67 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 68 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 69 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 70 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 71 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 72 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 73 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 74 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 75 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 76 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 77 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 78 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 79 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 80 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 81 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 82 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 83 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 84 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 85 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 86 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 87 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 88 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 89 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 90 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 91 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 92 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 93 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 94 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 95 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 96 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 97 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 98 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 99 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 100 IS 0.00000001 WARNING! THE CONVERSION FROM INTERNALS TO CARTESIANS DID NOT CONVERGE IN 100 ITERATIONS. MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00295674 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.05305954 TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 4.11 , TOTAL = 1292.8 SECONDS ( 21.5 MIN) WALL CLOCK TIME: STEP = 4.12 , TOTAL = 2442.1 SECONDS ( 40.7 MIN) CPU UTILIZATION: STEP = 99.70%, TOTAL = 52.94% NSERCH= 24 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -0.5013142535 -0.1356042012 0.0000000000 OXYGEN 8.0 0.7166599974 -0.3108130507 0.0000000000 CARBON 6.0 0.8675025990 -1.5714135365 0.0000000000 CARBON 6.0 -0.3116315522 -2.3954472504 0.0000000000 CARBON 6.0 -1.7716222666 -1.5991762002 0.0000000000 OXYGEN 8.0 -1.6111070436 -0.3311494197 0.0000000000 HYDROGEN 1.0 1.8573074520 -1.9918250928 0.0000000000 HYDROGEN 1.0 -2.7081120479 -2.1095781822 0.0000000000 HYDROGEN 1.0 -0.2415541404 -3.4657205959 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -0.5013142535 -0.1356042012 0.0000000000 OXYGEN 8.0 0.7166599974 -0.3108130507 0.0000000000 CARBON 6.0 0.8675025990 -1.5714135365 0.0000000000 CARBON 6.0 -0.3116315522 -2.3954472504 0.0000000000 CARBON 6.0 -1.7716222666 -1.5991762002 0.0000000000 OXYGEN 8.0 -1.6111070436 -0.3311494197 0.0000000000 HYDROGEN 1.0 1.8573074520 -1.9918250928 0.0000000000 HYDROGEN 1.0 -2.7081120479 -2.1095781822 0.0000000000 HYDROGEN 1.0 -0.2415541404 -3.4657205959 0.0000000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 1 2 2.3253302 1.2305119 2 STRETCH 1 6 2.1295107 1.1268886 3 STRETCH 2 3 2.3991834 1.2695933 4 STRETCH 3 4 2.7184409 1.4385371 5 STRETCH 3 7 2.0321888 1.0753881 6 STRETCH 4 5 3.1426436 1.6630155 7 STRETCH 4 9 2.0268541 1.0725651 8 STRETCH 5 6 2.4153456 1.2781459 9 STRETCH 5 8 2.0154823 1.0665474 10 BEND 1 2 3 1.8327619 105.0095237 11 BEND 1 6 5 1.8711228 107.2074370 12 BEND 2 1 6 2.8243106 161.8210765 13 BEND 2 3 4 2.0616546 118.1241076 14 BEND 2 3 7 2.0915414 119.8364938 15 BEND 3 4 5 2.0323408 116.4445495 16 BEND 3 4 9 2.1153648 121.2014765 17 BEND 4 3 7 2.1299893 122.0393986 18 BEND 4 5 6 1.9441799 111.3933057 19 BEND 4 5 8 2.1432834 122.8010935 20 BEND 5 4 9 2.1354797 122.3539740 21 BEND 6 5 8 2.1957220 125.8056008 22 TORSION 1 2 3 4 0.0000000 0.0000000 23 TORSION 1 6 5 4 0.0000000 0.0000000 24 TORSION 2 1 6 5 0.0000000 0.0000000 25 TORSION 2 3 4 5 0.0000000 0.0000000 26 TORSION 3 2 1 6 0.0000000 0.0000000 27 TORSION 3 4 5 6 0.0000000 0.0000000 28 TORSION 7 3 4 9 0.0000000 0.0000009 29 TORSION 8 5 4 9 0.0000000 0.0000015 30 PLA.BEND 1 2 3 7 0.0000000 0.0000000 31 PLA.BEND 1 6 5 8 0.0000000 0.0000000 32 PLA.BEND 2 3 4 9 0.0000000 0.0000000 33 PLA.BEND 3 4 5 8 0.0000000 0.0000000 34 PLA.BEND 5 4 3 7 0.0000000 0.0000000 35 PLA.BEND 6 5 4 9 0.0000000 0.0000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ HYDROGEN OXYGEN CARBON CARBON 1 HYDROGEN 0.0000000 1.2305119 * 1.9837359 * 2.2677897 * 2 OXYGEN 1.2305119 * 0.0000000 1.2695933 * 2.3244533 * 3 CARBON 1.9837359 * 1.2695933 * 0.0000000 1.4385371 * 4 CARBON 2.2677897 * 2.3244533 * 1.4385371 * 0.0000000 5 CARBON 1.9379694 * 2.8020400 * 2.6392709 * 1.6630155 * 6 OXYGEN 1.1268886 * 2.3278559 * 2.7715990 * 2.4392544 * 7 HYDROGEN 3.0014417 2.0314719 * 1.0753881 * 2.2061748 * 8 HYDROGEN 2.9608326 * 3.8684131 3.6158873 2.4134705 * 9 HYDROGEN 3.3402321 3.2972134 2.1950868 * 1.0725651 * CARBON OXYGEN HYDROGEN HYDROGEN 1 HYDROGEN 1.9379694 * 1.1268886 * 3.0014417 2.9608326 * 2 OXYGEN 2.8020400 * 2.3278559 * 2.0314719 * 3.8684131 3 CARBON 2.6392709 * 2.7715990 * 1.0753881 * 3.6158873 4 CARBON 1.6630155 * 2.4392544 * 2.2061748 * 2.4134705 * 5 CARBON 0.0000000 1.2781459 * 3.6501101 1.0665474 * 6 OXYGEN 1.2781459 * 0.0000000 3.8454834 2.0895523 * 7 HYDROGEN 3.6501101 3.8454834 0.0000000 4.5669378 8 HYDROGEN 1.0665474 * 2.0895523 * 4.5669378 0.0000000 9 HYDROGEN 2.4135237 * 3.4207034 2.5646809 * 2.8147878 * HYDROGEN 1 HYDROGEN 3.3402321 2 OXYGEN 3.2972134 3 CARBON 2.1950868 * 4 CARBON 1.0725651 * 5 CARBON 2.4135237 * 6 OXYGEN 3.4207034 7 HYDROGEN 2.5646809 * 8 HYDROGEN 2.8147878 * 9 HYDROGEN 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.27 , TOTAL = 1293.1 SECONDS ( 21.6 MIN) WALL CLOCK TIME: STEP = 0.27 , TOTAL = 2442.3 SECONDS ( 40.7 MIN) CPU UTILIZATION: STEP = 98.64%, TOTAL = 52.95% CONDITION NUMBER OF OVERLAP MATRIX IS: 3.12981551E+00 ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.60 , TOTAL = 1293.7 SECONDS ( 21.6 MIN) WALL CLOCK TIME: STEP = 0.62 , TOTAL = 2442.9 SECONDS ( 40.7 MIN) CPU UTILIZATION: STEP = 96.18%, TOTAL = 52.96% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.416724401 -265.416724401 0.008149 2.136E-04 1 0.0000 2 -265.417260771 -0.000536369 0.004053 6.918E-05 1 0.0000 3 -265.417327178 -0.000066407 0.002050 9.567E-06 1 0.0000 4 -265.417341901 -0.000014722 0.000357 6.054E-06 1 0.0000 5 -265.417343622 -0.000001721 0.000146 6.357E-06 1 0.0000 6 -265.417344092 -0.000000471 0.000053 6.278E-07 1 0.0000 7 -265.417344123 -0.000000030 0.000027 2.372E-07 1 0.0000 8 -265.417344130 -0.000000007 0.000009 7.082E-08 1 0.0000 9 -265.417344131 -0.000000001 0.000002 3.951E-08 1 0.0000 10 -265.417344131 0.000000000 0.000002 1.118E-08 1 0.0000 11 -265.417344131 0.000000000 0.000001 2.939E-09 1 0.0000 12 -265.417344131 0.000000000 0.000000 1.580E-10 1 0.0000 13 -265.417344131 0.000000000 0.000000 1.319E-11 1 0.0000 14 -265.417344131 0.000000000 0.000000 2.559E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.4173441313 AFTER 14 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 14.46 , TOTAL = 1308.2 SECONDS ( 21.8 MIN) WALL CLOCK TIME: STEP = 27.22 , TOTAL = 2470.2 SECONDS ( 41.2 MIN) CPU UTILIZATION: STEP = 53.11%, TOTAL = 52.96% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.17 , TOTAL = 1308.3 SECONDS ( 21.8 MIN) WALL CLOCK TIME: STEP = 0.32 , TOTAL = 2470.5 SECONDS ( 41.2 MIN) CPU UTILIZATION: STEP = 52.86%, TOTAL = 52.96% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.15 , TOTAL = 1308.5 SECONDS ( 21.8 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 2470.8 SECONDS ( 41.2 MIN) CPU UTILIZATION: STEP = 52.07%, TOTAL = 52.96% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.417456321 -265.417456321 0.000019 6.232E-09 1 0.0000 2 -265.417456325 -0.000000003 0.000007 2.008E-09 1 0.0000 3 -265.417456325 0.000000000 0.000003 4.276E-10 1 0.0000 4 -265.417456325 0.000000000 0.000001 3.458E-11 1 0.0000 5 -265.417456325 0.000000000 0.000000 2.627E-11 1 0.0000 6 -265.417456325 0.000000000 0.000000 4.969E-12 1 0.0000 7 -265.417456325 0.000000000 0.000000 8.526E-13 1 0.0000 8 -265.417456325 0.000000000 0.000000 2.552E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.4174563251 AFTER 8 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 7.94 , TOTAL = 1316.4 SECONDS ( 21.9 MIN) WALL CLOCK TIME: STEP = 16.20 , TOTAL = 2487.0 SECONDS ( 41.4 MIN) CPU UTILIZATION: STEP = 49.01%, TOTAL = 52.93% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.31 , TOTAL = 1316.7 SECONDS ( 21.9 MIN) WALL CLOCK TIME: STEP = 0.31 , TOTAL = 2487.3 SECONDS ( 41.5 MIN) CPU UTILIZATION: STEP = 100.75%, TOTAL = 52.94% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.34 , TOTAL = 1317.1 SECONDS ( 22.0 MIN) WALL CLOCK TIME: STEP = 0.34 , TOTAL = 2487.6 SECONDS ( 41.5 MIN) CPU UTILIZATION: STEP = 101.16%, TOTAL = 52.95% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.417568355 -265.417568355 0.000019 6.283E-09 1 0.0000 2 -265.417568358 -0.000000003 0.000007 2.030E-09 1 0.0000 3 -265.417568358 0.000000000 0.000003 4.341E-10 1 0.0000 4 -265.417568359 0.000000000 0.000001 3.570E-11 1 0.0000 5 -265.417568359 0.000000000 0.000000 2.737E-11 1 0.0000 6 -265.417568359 0.000000000 0.000000 5.221E-12 1 0.0000 7 -265.417568359 0.000000000 0.000000 9.092E-13 1 0.0000 8 -265.417568359 0.000000000 0.000000 2.716E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.4175683586 AFTER 8 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 8.85 , TOTAL = 1325.9 SECONDS ( 22.1 MIN) WALL CLOCK TIME: STEP = 15.65 , TOTAL = 2503.3 SECONDS ( 41.7 MIN) CPU UTILIZATION: STEP = 56.54%, TOTAL = 52.97% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.28 , TOTAL = 1326.2 SECONDS ( 22.1 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 2503.6 SECONDS ( 41.7 MIN) CPU UTILIZATION: STEP = 97.38%, TOTAL = 52.97% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.33 , TOTAL = 1326.5 SECONDS ( 22.1 MIN) WALL CLOCK TIME: STEP = 0.32 , TOTAL = 2503.9 SECONDS ( 41.7 MIN) CPU UTILIZATION: STEP = 103.11%, TOTAL = 52.98% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.417347088 -265.417347088 0.000037 1.757E-08 1 0.0000 2 -265.417347104 -0.000000016 0.000019 6.394E-09 1 0.0000 3 -265.417347106 -0.000000002 0.000007 4.882E-10 1 0.0000 4 -265.417347106 0.000000000 0.000002 5.235E-11 1 0.0000 5 -265.417347106 0.000000000 0.000001 3.336E-11 1 0.0000 6 -265.417347106 0.000000000 0.000000 6.000E-12 1 0.0000 7 -265.417347106 0.000000000 0.000000 3.963E-13 1 0.0000 8 -265.417347106 0.000000000 0.000000 9.597E-14 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.4173471062 AFTER 8 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 8.09 , TOTAL = 1334.6 SECONDS ( 22.2 MIN) WALL CLOCK TIME: STEP = 17.13 , TOTAL = 2521.0 SECONDS ( 42.0 MIN) CPU UTILIZATION: STEP = 47.23%, TOTAL = 52.94% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.29 , TOTAL = 1334.9 SECONDS ( 22.2 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 2521.3 SECONDS ( 42.0 MIN) CPU UTILIZATION: STEP = 100.81%, TOTAL = 52.95% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.30 , TOTAL = 1335.2 SECONDS ( 22.3 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 2521.6 SECONDS ( 42.0 MIN) CPU UTILIZATION: STEP = 104.12%, TOTAL = 52.95% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.417350089 -265.417350089 0.000024 7.781E-09 1 0.0000 2 -265.417350091 -0.000000003 0.000006 4.117E-09 1 0.0000 3 -265.417350092 0.000000000 0.000003 3.445E-10 1 0.0000 4 -265.417350092 0.000000000 0.000001 1.433E-10 1 0.0000 5 -265.417350092 0.000000000 0.000000 1.241E-10 1 0.0000 6 -265.417350092 0.000000000 0.000000 4.633E-11 1 0.0000 7 -265.417350092 0.000000000 0.000000 1.143E-11 1 0.0000 8 -265.417350092 0.000000000 0.000000 7.396E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.4173500916 AFTER 8 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 8.44 , TOTAL = 1343.7 SECONDS ( 22.4 MIN) WALL CLOCK TIME: STEP = 15.94 , TOTAL = 2537.5 SECONDS ( 42.3 MIN) CPU UTILIZATION: STEP = 52.95%, TOTAL = 52.95% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.28 , TOTAL = 1343.9 SECONDS ( 22.4 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 2537.8 SECONDS ( 42.3 MIN) CPU UTILIZATION: STEP = 97.42%, TOTAL = 52.96% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.29 , TOTAL = 1344.2 SECONDS ( 22.4 MIN) WALL CLOCK TIME: STEP = 0.28 , TOTAL = 2538.1 SECONDS ( 42.3 MIN) CPU UTILIZATION: STEP = 104.66%, TOTAL = 52.96% Norm(a2) = 0.2166561385 Norm(b2) = 0.0839043587 Norm(a1) = 0.2056979279 Norm(b1) = 0.0751408083 Alpha(a2,b2) = 0.9436880324 Alpha(a1,b1) = 0.9132505093 Alpha(a1,a2) = 0.9984279429 Alpha(b1,b2) = 0.9948135611 Alpha(a1,b2) = 0.9276452506 Alpha(a2,b1) = 0.9309552407 Lambda 1 = 8.8208083827 Lambda 2 = 2.7522268304 Lambda sc = 2.7262449561 Lambda = 2.7262449561 DELTA ENERGY IS 0.153658482621 NSERCH= 24 ENERGY= -265.0713030 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 HYDROGEN 1.0 0.0421837 -0.0063854 0.0000000 2 OXYGEN 8.0 -0.0371984 0.0127423 0.0000000 3 CARBON 6.0 -0.0817209 -0.0308097 0.0000000 4 CARBON 6.0 -0.0688523 0.0708407 0.0000000 5 CARBON 6.0 0.1845980 0.0092406 0.0000000 6 OXYGEN 8.0 -0.0282289 -0.0606559 0.0000000 7 HYDROGEN 1.0 0.0016176 0.0021231 0.0000000 8 HYDROGEN 1.0 -0.0085864 0.0027102 0.0000000 9 HYDROGEN 1.0 -0.0038124 0.0001940 0.0000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 SYM.CRD. 1.9606275 -0.0884568 2 SYM.CRD. -0.1623397 -0.0285398 3 SYM.CRD. 0.4729491 -0.0502959 4 SYM.CRD. 0.4200425 -0.0149729 5 SYM.CRD. -2.9085481 0.0760768 6 SYM.CRD. -1.3100865 0.0718454 7 SYM.CRD. 0.0000000 0.0000000 8 SYM.CRD. 0.0000000 0.0000000 9 SYM.CRD. -0.7797922 0.0295712 10 SYM.CRD. -0.1954128 -0.0106240 11 SYM.CRD. 0.0000000 0.0000000 12 SYM.CRD. 0.0634238 0.0283016 13 SYM.CRD. 0.2850385 -0.0359264 14 SYM.CRD. 0.0822228 -0.0164079 15 SYM.CRD. -0.0405594 -0.0058864 16 SYM.CRD. -0.1092347 -0.0848190 17 SYM.CRD. 0.2050011 -0.0262750 18 SYM.CRD. 0.0000000 0.0000000 19 SYM.CRD. 0.0830460 -0.0456146 20 SYM.CRD. 0.0000000 0.0000000 21 SYM.CRD. 0.0000000 0.0000000 MAXIMUM GRADIENT = 0.0884568 RMS GRADIENT = 0.0412257 HESSIAN UPDATED USING THE BFGS FORMULA RADIUS OF STEP TAKEN= 0.09384 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00011994 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 5 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 6 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 7 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 8 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 9 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 10 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 11 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 12 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 13 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 14 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 15 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 16 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 17 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 18 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 19 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 20 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 21 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 22 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 23 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 24 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 25 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 26 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 27 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 28 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 29 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 30 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 31 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 32 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 33 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 34 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 35 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 36 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 37 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 38 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 39 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 40 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 41 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 42 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 43 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 44 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 45 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 46 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 47 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 48 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 49 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 50 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 51 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 52 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 53 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 54 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 55 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 56 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 57 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 58 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 59 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 60 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 61 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 62 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 63 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 64 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 65 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 66 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 67 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 68 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 69 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 70 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 71 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 72 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 73 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 74 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 75 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 76 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 77 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 78 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 79 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 80 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 81 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 82 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 83 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 84 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 85 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 86 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 87 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 88 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 89 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 90 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 91 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 92 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 93 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 94 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 95 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 96 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 97 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 98 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 99 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 100 IS 0.00000002 WARNING! THE CONVERSION FROM INTERNALS TO CARTESIANS DID NOT CONVERGE IN 100 ITERATIONS. MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00316168 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.05744318 TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 3.85 , TOTAL = 1348.1 SECONDS ( 22.5 MIN) WALL CLOCK TIME: STEP = 3.85 , TOTAL = 2541.9 SECONDS ( 42.4 MIN) CPU UTILIZATION: STEP = 100.06%, TOTAL = 53.03% NSERCH= 25 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -0.5236795615 -0.1486963584 0.0000000000 OXYGEN 8.0 0.7169464709 -0.3112347922 0.0000000000 CARBON 6.0 0.8708930052 -1.5694792346 0.0000000000 CARBON 6.0 -0.3007972460 -2.4010518228 0.0000000000 CARBON 6.0 -1.7894542057 -1.5974248969 0.0000000000 OXYGEN 8.0 -1.6073024785 -0.3287334013 0.0000000000 HYDROGEN 1.0 1.8610715604 -1.9903714801 0.0000000000 HYDROGEN 1.0 -2.7278951225 -2.1015742236 0.0000000000 HYDROGEN 1.0 -0.2251469673 -3.4708878081 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -0.5236795615 -0.1486963584 0.0000000000 OXYGEN 8.0 0.7169464709 -0.3112347922 0.0000000000 CARBON 6.0 0.8708930052 -1.5694792346 0.0000000000 CARBON 6.0 -0.3007972460 -2.4010518228 0.0000000000 CARBON 6.0 -1.7894542057 -1.5974248969 0.0000000000 OXYGEN 8.0 -1.6073024785 -0.3287334013 0.0000000000 HYDROGEN 1.0 1.8610715604 -1.9903714801 0.0000000000 HYDROGEN 1.0 -2.7278951225 -2.1015742236 0.0000000000 HYDROGEN 1.0 -0.2251469673 -3.4708878081 0.0000000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 1 2 2.3644782 1.2512281 2 STRETCH 1 6 2.0758207 1.0984771 3 STRETCH 2 3 2.3954680 1.2676272 4 STRETCH 3 4 2.7151430 1.4367919 5 STRETCH 3 7 2.0331940 1.0759200 6 STRETCH 4 5 3.1968868 1.6917198 7 STRETCH 4 9 2.0267450 1.0725073 8 STRETCH 5 6 2.4220636 1.2817010 9 STRETCH 5 8 2.0131019 1.0652877 10 BEND 1 2 3 1.8228128 104.4394788 11 BEND 1 6 5 1.8780360 107.6035387 12 BEND 2 1 6 2.8466816 163.1028441 13 BEND 2 3 4 2.0662712 118.3886187 14 BEND 2 3 7 2.0944689 120.0042290 15 BEND 3 4 5 2.0293683 116.2742360 16 BEND 3 4 9 2.1174218 121.3193348 17 BEND 4 3 7 2.1224452 121.6071524 18 BEND 4 5 6 1.9232007 110.1912837 19 BEND 4 5 8 2.1536098 123.3927534 20 BEND 5 4 9 2.1363952 122.4064292 21 BEND 6 5 8 2.2063748 126.4159629 22 TORSION 1 2 3 4 0.0000000 0.0000000 23 TORSION 1 6 5 4 0.0000000 0.0000009 24 TORSION 2 1 6 5 0.0000000 0.0000000 25 TORSION 2 3 4 5 0.0000000 0.0000000 26 TORSION 3 2 1 6 0.0000000 0.0000000 27 TORSION 3 4 5 6 0.0000000 0.0000000 28 TORSION 7 3 4 9 0.0000000 0.0000000 29 TORSION 8 5 4 9 0.0000000 0.0000009 30 PLA.BEND 1 2 3 7 0.0000000 0.0000000 31 PLA.BEND 1 6 5 8 0.0000000 0.0000000 32 PLA.BEND 2 3 4 9 0.0000000 0.0000000 33 PLA.BEND 3 4 5 8 0.0000000 0.0000000 34 PLA.BEND 5 4 3 7 0.0000000 0.0000000 35 PLA.BEND 6 5 4 9 0.0000000 0.0000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ HYDROGEN OXYGEN CARBON CARBON 1 HYDROGEN 0.0000000 1.2512281 * 1.9908432 * 2.2633563 * 2 OXYGEN 1.2512281 * 0.0000000 1.2676272 * 2.3244650 * 3 CARBON 1.9908432 * 1.2676272 * 0.0000000 1.4367919 * 4 CARBON 2.2633563 * 2.3244650 * 1.4367919 * 0.0000000 5 CARBON 1.9237983 * 2.8171492 * 2.6604940 * 1.6917198 * 6 OXYGEN 1.0984771 * 2.3243148 * 2.7714442 * 2.4497877 * 7 HYDROGEN 3.0131056 2.0318765 * 1.0759200 * 2.2005306 * 8 HYDROGEN 2.9448766 * 3.8822994 3.6379116 2.4455042 * 9 HYDROGEN 3.3355776 3.2971120 2.1946886 * 1.0725073 * CARBON OXYGEN HYDROGEN HYDROGEN 1 HYDROGEN 1.9237983 * 1.0984771 * 3.0131056 2.9448766 * 2 OXYGEN 2.8171492 * 2.3243148 * 2.0318765 * 3.8822994 3 CARBON 2.6604940 * 2.7714442 * 1.0759200 * 3.6379116 4 CARBON 1.6917198 * 2.4497877 * 2.2005306 * 2.4455042 * 5 CARBON 0.0000000 1.2817010 * 3.6716135 1.0652877 * 6 OXYGEN 1.2817010 * 0.0000000 3.8458627 2.0973060 * 7 HYDROGEN 3.6716135 3.8458627 0.0000000 4.5903139 8 HYDROGEN 1.0652877 * 2.0973060 * 4.5903139 0.0000000 9 HYDROGEN 2.4406803 * 3.4327086 2.5581705 * 2.8528526 * HYDROGEN 1 HYDROGEN 3.3355776 2 OXYGEN 3.2971120 3 CARBON 2.1946886 * 4 CARBON 1.0725073 * 5 CARBON 2.4406803 * 6 OXYGEN 3.4327086 7 HYDROGEN 2.5581705 * 8 HYDROGEN 2.8528526 * 9 HYDROGEN 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.20 , TOTAL = 1348.3 SECONDS ( 22.5 MIN) WALL CLOCK TIME: STEP = 0.21 , TOTAL = 2542.1 SECONDS ( 42.4 MIN) CPU UTILIZATION: STEP = 96.82%, TOTAL = 53.04% CONDITION NUMBER OF OVERLAP MATRIX IS: 3.11798206E+00 ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.44 , TOTAL = 1348.7 SECONDS ( 22.5 MIN) WALL CLOCK TIME: STEP = 0.46 , TOTAL = 2542.6 SECONDS ( 42.4 MIN) CPU UTILIZATION: STEP = 95.06%, TOTAL = 53.04% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.410302616 -265.410302616 0.008267 2.434E-04 1 0.0000 2 -265.410924198 -0.000621582 0.004148 7.752E-05 1 0.0000 3 -265.410998247 -0.000074048 0.002085 1.018E-05 1 0.0000 4 -265.411014583 -0.000016336 0.000355 5.724E-06 1 0.0000 5 -265.411016359 -0.000001776 0.000142 6.661E-06 1 0.0000 6 -265.411016883 -0.000000524 0.000059 5.819E-07 1 0.0000 7 -265.411016918 -0.000000035 0.000033 1.842E-07 1 0.0000 8 -265.411016927 -0.000000009 0.000009 7.817E-08 1 0.0000 9 -265.411016928 -0.000000001 0.000003 3.568E-08 1 0.0000 10 -265.411016928 0.000000000 0.000002 1.122E-08 1 0.0000 11 -265.411016928 0.000000000 0.000001 2.376E-09 1 0.0000 12 -265.411016928 0.000000000 0.000000 2.420E-10 1 0.0000 13 -265.411016928 0.000000000 0.000000 1.234E-11 1 0.0000 14 -265.411016928 0.000000000 0.000000 1.564E-12 1 0.0000 15 -265.411016928 0.000000000 0.000000 2.682E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.4110169283 AFTER 15 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 15.59 , TOTAL = 1364.3 SECONDS ( 22.7 MIN) WALL CLOCK TIME: STEP = 28.76 , TOTAL = 2571.4 SECONDS ( 42.9 MIN) CPU UTILIZATION: STEP = 54.22%, TOTAL = 53.06% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.16 , TOTAL = 1364.5 SECONDS ( 22.7 MIN) WALL CLOCK TIME: STEP = 0.31 , TOTAL = 2571.7 SECONDS ( 42.9 MIN) CPU UTILIZATION: STEP = 52.17%, TOTAL = 53.06% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.16 , TOTAL = 1364.6 SECONDS ( 22.7 MIN) WALL CLOCK TIME: STEP = 0.30 , TOTAL = 2572.0 SECONDS ( 42.9 MIN) CPU UTILIZATION: STEP = 53.68%, TOTAL = 53.06% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.411127040 -265.411127040 0.000019 6.350E-09 1 0.0000 2 -265.411127043 -0.000000003 0.000007 2.177E-09 1 0.0000 3 -265.411127044 0.000000000 0.000003 4.362E-10 1 0.0000 4 -265.411127044 0.000000000 0.000001 3.559E-11 1 0.0000 5 -265.411127044 0.000000000 0.000000 2.524E-11 1 0.0000 6 -265.411127044 0.000000000 0.000000 3.679E-12 1 0.0000 7 -265.411127044 0.000000000 0.000000 5.113E-13 1 0.0000 8 -265.411127044 0.000000000 0.000000 2.136E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.4111270439 AFTER 8 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 8.64 , TOTAL = 1373.3 SECONDS ( 22.9 MIN) WALL CLOCK TIME: STEP = 15.75 , TOTAL = 2587.7 SECONDS ( 43.1 MIN) CPU UTILIZATION: STEP = 54.87%, TOTAL = 53.07% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.10 , TOTAL = 1373.4 SECONDS ( 22.9 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 2588.0 SECONDS ( 43.1 MIN) CPU UTILIZATION: STEP = 35.03%, TOTAL = 53.07% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.12 , TOTAL = 1373.5 SECONDS ( 22.9 MIN) WALL CLOCK TIME: STEP = 0.32 , TOTAL = 2588.3 SECONDS ( 43.1 MIN) CPU UTILIZATION: STEP = 37.61%, TOTAL = 53.06% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.411236998 -265.411236998 0.000019 6.366E-09 1 0.0000 2 -265.411237002 -0.000000003 0.000007 2.186E-09 1 0.0000 3 -265.411237002 0.000000000 0.000003 4.382E-10 1 0.0000 4 -265.411237002 0.000000000 0.000001 3.620E-11 1 0.0000 5 -265.411237002 0.000000000 0.000000 2.584E-11 1 0.0000 6 -265.411237002 0.000000000 0.000000 3.781E-12 1 0.0000 7 -265.411237002 0.000000000 0.000000 5.312E-13 1 0.0000 8 -265.411237002 0.000000000 0.000000 2.225E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.4112370024 AFTER 8 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 8.70 , TOTAL = 1382.2 SECONDS ( 23.0 MIN) WALL CLOCK TIME: STEP = 16.97 , TOTAL = 2605.3 SECONDS ( 43.4 MIN) CPU UTILIZATION: STEP = 51.26%, TOTAL = 53.05% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.14 , TOTAL = 1382.3 SECONDS ( 23.0 MIN) WALL CLOCK TIME: STEP = 0.28 , TOTAL = 2605.6 SECONDS ( 43.4 MIN) CPU UTILIZATION: STEP = 49.18%, TOTAL = 53.05% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.15 , TOTAL = 1382.5 SECONDS ( 23.0 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 2605.9 SECONDS ( 43.4 MIN) CPU UTILIZATION: STEP = 52.06%, TOTAL = 53.05% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.411017382 -265.411017382 0.000038 1.706E-08 1 0.0000 2 -265.411017398 -0.000000016 0.000019 6.340E-09 1 0.0000 3 -265.411017401 -0.000000002 0.000007 5.092E-10 1 0.0000 4 -265.411017401 0.000000000 0.000002 6.850E-11 1 0.0000 5 -265.411017401 0.000000000 0.000001 5.185E-11 1 0.0000 6 -265.411017401 0.000000000 0.000000 7.514E-12 1 0.0000 7 -265.411017401 0.000000000 0.000000 7.315E-13 1 0.0000 8 -265.411017401 0.000000000 0.000000 1.770E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.4110174011 AFTER 8 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 8.19 , TOTAL = 1390.7 SECONDS ( 23.2 MIN) WALL CLOCK TIME: STEP = 16.49 , TOTAL = 2622.4 SECONDS ( 43.7 MIN) CPU UTILIZATION: STEP = 49.68%, TOTAL = 53.03% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.15 , TOTAL = 1390.8 SECONDS ( 23.2 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 2622.6 SECONDS ( 43.7 MIN) CPU UTILIZATION: STEP = 51.98%, TOTAL = 53.03% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.16 , TOTAL = 1391.0 SECONDS ( 23.2 MIN) WALL CLOCK TIME: STEP = 0.32 , TOTAL = 2623.0 SECONDS ( 43.7 MIN) CPU UTILIZATION: STEP = 49.99%, TOTAL = 53.03% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.411017877 -265.411017877 0.000022 8.232E-09 1 0.0000 2 -265.411017880 -0.000000002 0.000006 4.580E-09 1 0.0000 3 -265.411017880 0.000000000 0.000004 3.572E-10 1 0.0000 4 -265.411017880 0.000000000 0.000001 1.664E-10 1 0.0000 5 -265.411017880 0.000000000 0.000000 1.512E-10 1 0.0000 6 -265.411017880 0.000000000 0.000000 4.493E-11 1 0.0000 7 -265.411017880 0.000000000 0.000000 1.126E-11 1 0.0000 8 -265.411017880 0.000000000 0.000000 6.936E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.4110178802 AFTER 8 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 8.96 , TOTAL = 1399.9 SECONDS ( 23.3 MIN) WALL CLOCK TIME: STEP = 15.74 , TOTAL = 2638.7 SECONDS ( 44.0 MIN) CPU UTILIZATION: STEP = 56.94%, TOTAL = 53.05% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.10 , TOTAL = 1400.0 SECONDS ( 23.3 MIN) WALL CLOCK TIME: STEP = 0.34 , TOTAL = 2639.0 SECONDS ( 44.0 MIN) CPU UTILIZATION: STEP = 29.53%, TOTAL = 53.05% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.12 , TOTAL = 1400.2 SECONDS ( 23.3 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 2639.3 SECONDS ( 44.0 MIN) CPU UTILIZATION: STEP = 41.65%, TOTAL = 53.05% Norm(a2) = 0.2287288855 Norm(b2) = 0.0944907133 Norm(a1) = 0.2166561385 Norm(b1) = 0.0839043587 Alpha(a2,b2) = 0.9611606226 Alpha(a1,b1) = 0.9436880324 Alpha(a1,a2) = 0.9987836101 Alpha(b1,b2) = 0.9946459009 Alpha(a1,b2) = 0.9523417131 Alpha(a2,b1) = 0.9536355502 Lambda 1 = 8.5866474920 Lambda 2 = 3.0108613304 Lambda sc = 3.0017182000 Lambda = 3.0000000000 DELTA ENERGY IS 0.147551922120 NSERCH= 25 ENERGY= -265.0415109 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 HYDROGEN 1.0 0.0363160 -0.0096028 0.0000000 2 OXYGEN 8.0 -0.0395651 0.0049621 0.0000000 3 CARBON 6.0 -0.0765337 -0.0179386 0.0000000 4 CARBON 6.0 -0.0981186 0.0747725 0.0000000 5 CARBON 6.0 0.2124050 -0.0070680 0.0000000 6 OXYGEN 8.0 -0.0229377 -0.0510932 0.0000000 7 HYDROGEN 1.0 0.0017661 0.0024235 0.0000000 8 HYDROGEN 1.0 -0.0091674 0.0031523 0.0000000 9 HYDROGEN 1.0 -0.0041648 0.0003922 0.0000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 SYM.CRD. 1.9746818 -0.0952533 2 SYM.CRD. -0.1491044 -0.0398449 3 SYM.CRD. 0.4800468 -0.0546655 4 SYM.CRD. 0.4154053 -0.0160769 5 SYM.CRD. -2.9129385 0.0856839 6 SYM.CRD. -1.3136893 0.0739284 7 SYM.CRD. 0.0000000 0.0000000 8 SYM.CRD. 0.0000000 0.0000000 9 SYM.CRD. -0.7826879 0.0347995 10 SYM.CRD. -0.2073830 -0.0149329 11 SYM.CRD. 0.0000000 0.0000000 12 SYM.CRD. 0.0551837 0.0340921 13 SYM.CRD. 0.2889167 -0.0354520 14 SYM.CRD. 0.1086816 -0.0083862 15 SYM.CRD. -0.0351095 0.0091357 16 SYM.CRD. -0.0983658 -0.0879370 17 SYM.CRD. 0.2254304 -0.0378626 18 SYM.CRD. 0.0000000 0.0000000 19 SYM.CRD. 0.1051593 -0.0569614 20 SYM.CRD. 0.0000000 0.0000000 21 SYM.CRD. 0.0000000 0.0000000 MAXIMUM GRADIENT = 0.0952533 RMS GRADIENT = 0.0453204 HESSIAN UPDATED USING THE BFGS FORMULA RADIUS OF STEP TAKEN= 0.10370 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00015930 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 5 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 6 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 7 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 8 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 9 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 10 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 11 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00341206 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.05084512 TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.13 , TOTAL = 1400.3 SECONDS ( 23.3 MIN) WALL CLOCK TIME: STEP = 0.42 , TOTAL = 2639.7 SECONDS ( 44.0 MIN) CPU UTILIZATION: STEP = 31.21%, TOTAL = 53.05% NSERCH= 26 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -0.5448709366 -0.1635318447 0.0000000000 OXYGEN 8.0 0.7203918431 -0.3111548943 0.0000000000 CARBON 6.0 0.8750392057 -1.5667191653 0.0000000000 CARBON 6.0 -0.2883810046 -2.4073505920 0.0000000000 CARBON 6.0 -1.8123510158 -1.5954522235 0.0000000000 OXYGEN 8.0 -1.6045430255 -0.3269813150 0.0000000000 HYDROGEN 1.0 1.8652729999 -1.9890238265 0.0000000000 HYDROGEN 1.0 -2.7530499567 -2.0928174960 0.0000000000 HYDROGEN 1.0 -0.2060550119 -3.4765852043 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -0.5448709366 -0.1635318447 0.0000000000 OXYGEN 8.0 0.7203918431 -0.3111548943 0.0000000000 CARBON 6.0 0.8750392057 -1.5667191653 0.0000000000 CARBON 6.0 -0.2883810046 -2.4073505920 0.0000000000 CARBON 6.0 -1.8123510158 -1.5954522235 0.0000000000 OXYGEN 8.0 -1.6045430255 -0.3269813150 0.0000000000 HYDROGEN 1.0 1.8652729999 -1.9890238265 0.0000000000 HYDROGEN 1.0 -2.7530499567 -2.0928174960 0.0000000000 HYDROGEN 1.0 -0.2060550119 -3.4765852043 0.0000000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 1 2 2.4072190 1.2738455 2 STRETCH 1 6 2.0261711 1.0722036 3 STRETCH 2 3 2.3906023 1.2650523 4 STRETCH 3 4 2.7124038 1.4353424 5 STRETCH 3 7 2.0343356 1.0765241 6 STRETCH 4 5 3.2630833 1.7267494 7 STRETCH 4 9 2.0265408 1.0723993 8 STRETCH 5 6 2.4290166 1.2853803 9 STRETCH 5 8 2.0108378 1.0640896 10 BEND 1 2 3 1.8094974 103.6765628 11 BEND 1 6 5 1.8862187 108.0723704 12 BEND 2 1 6 2.8724047 164.5766671 13 BEND 2 3 4 2.0739456 118.8283301 14 BEND 2 3 7 2.0964635 120.1185096 15 BEND 3 4 5 2.0263862 116.1033793 16 BEND 3 4 9 2.1196543 121.4472466 17 BEND 4 3 7 2.1127762 121.0531604 18 BEND 4 5 6 1.8979180 108.7426904 19 BEND 4 5 8 2.1657300 124.0871895 20 BEND 5 4 9 2.1371447 122.4493741 21 BEND 6 5 8 2.2195373 127.1701201 22 TORSION 1 2 3 4 0.0000000 0.0000000 23 TORSION 1 6 5 4 0.0000000 0.0000000 24 TORSION 2 1 6 5 0.0000000 0.0000000 25 TORSION 2 3 4 5 0.0000000 0.0000015 26 TORSION 3 2 1 6 0.0000000 0.0000000 27 TORSION 3 4 5 6 0.0000000 0.0000012 28 TORSION 7 3 4 9 0.0000000 0.0000000 29 TORSION 8 5 4 9 0.0000000 0.0000009 30 PLA.BEND 1 2 3 7 0.0000000 0.0000000 31 PLA.BEND 1 6 5 8 0.0000000 0.0000000 32 PLA.BEND 2 3 4 9 0.0000000 0.0000000 33 PLA.BEND 3 4 5 8 0.0000000 0.0000000 34 PLA.BEND 5 4 3 7 0.0000000 0.0000000 35 PLA.BEND 6 5 4 9 0.0000000 0.0000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ HYDROGEN OXYGEN CARBON CARBON 1 HYDROGEN 0.0000000 1.2738455 * 1.9962664 * 2.2584308 * 2 OXYGEN 1.2738455 * 0.0000000 1.2650523 * 2.3262973 * 3 CARBON 1.9962664 * 1.2650523 * 0.0000000 1.4353424 * 4 CARBON 2.2584308 * 2.3262973 * 1.4353424 * 0.0000000 5 CARBON 1.9123027 * 2.8397546 * 2.6875438 * 1.7267494 * 6 OXYGEN 1.0722036 * 2.3249887 * 2.7722334 * 2.4617512 * 7 HYDROGEN 3.0234442 2.0312550 * 1.0765241 * 2.1939058 * 8 HYDROGEN 2.9322684 * 3.9037315 3.6660347 2.4846577 * 9 HYDROGEN 3.3303331 3.2982196 2.1946191 * 1.0723993 * CARBON OXYGEN HYDROGEN HYDROGEN 1 HYDROGEN 1.9123027 * 1.0722036 * 3.0234442 2.9322684 * 2 OXYGEN 2.8397546 * 2.3249887 * 2.0312550 * 3.9037315 3 CARBON 2.6875438 * 2.7722334 * 1.0765241 * 3.6660347 4 CARBON 1.7267494 * 2.4617512 * 2.1939058 * 2.4846577 * 5 CARBON 0.0000000 1.2853803 * 3.6986237 1.0640896 * 6 OXYGEN 1.2853803 * 0.0000000 3.8473379 2.1064771 * 7 HYDROGEN 3.6986237 3.8473379 0.0000000 4.6194892 8 HYDROGEN 1.0640896 * 2.1064771 * 4.6194892 0.0000000 9 HYDROGEN 2.4736306 * 3.4461244 2.5501448 * 2.8986197 * HYDROGEN 1 HYDROGEN 3.3303331 2 OXYGEN 3.2982196 3 CARBON 2.1946191 * 4 CARBON 1.0723993 * 5 CARBON 2.4736306 * 6 OXYGEN 3.4461244 7 HYDROGEN 2.5501448 * 8 HYDROGEN 2.8986197 * 9 HYDROGEN 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.07 , TOTAL = 1400.4 SECONDS ( 23.3 MIN) WALL CLOCK TIME: STEP = 0.21 , TOTAL = 2640.0 SECONDS ( 44.0 MIN) CPU UTILIZATION: STEP = 33.57%, TOTAL = 53.04% CONDITION NUMBER OF OVERLAP MATRIX IS: 3.10284460E+00 ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.16 , TOTAL = 1400.5 SECONDS ( 23.3 MIN) WALL CLOCK TIME: STEP = 0.48 , TOTAL = 2640.4 SECONDS ( 44.0 MIN) CPU UTILIZATION: STEP = 33.41%, TOTAL = 53.04% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.401922086 -265.401922086 0.008747 2.744E-04 1 0.0000 2 -265.402644358 -0.000722271 0.004138 8.666E-05 1 0.0000 3 -265.402726185 -0.000081827 0.002097 1.088E-05 1 0.0000 4 -265.402744116 -0.000017931 0.000338 5.234E-06 1 0.0000 5 -265.402745876 -0.000001761 0.000140 6.941E-06 1 0.0000 6 -265.402746439 -0.000000563 0.000064 5.538E-07 1 0.0000 7 -265.402746479 -0.000000040 0.000036 1.664E-07 1 0.0000 8 -265.402746489 -0.000000010 0.000009 7.683E-08 1 0.0000 9 -265.402746490 -0.000000001 0.000003 3.062E-08 1 0.0000 10 -265.402746490 0.000000000 0.000002 1.082E-08 1 0.0000 11 -265.402746490 0.000000000 0.000001 1.855E-09 1 0.0000 12 -265.402746490 0.000000000 0.000000 2.941E-10 1 0.0000 13 -265.402746490 0.000000000 0.000000 1.550E-11 1 0.0000 14 -265.402746491 0.000000000 0.000000 1.458E-12 1 0.0000 15 -265.402746490 0.000000000 0.000000 1.533E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.4027464905 AFTER 15 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 17.63 , TOTAL = 1418.1 SECONDS ( 23.6 MIN) WALL CLOCK TIME: STEP = 30.89 , TOTAL = 2671.3 SECONDS ( 44.5 MIN) CPU UTILIZATION: STEP = 57.07%, TOTAL = 53.09% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.31 , TOTAL = 1418.5 SECONDS ( 23.6 MIN) WALL CLOCK TIME: STEP = 0.31 , TOTAL = 2671.6 SECONDS ( 44.5 MIN) CPU UTILIZATION: STEP = 98.90%, TOTAL = 53.09% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.30 , TOTAL = 1418.8 SECONDS ( 23.6 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 2671.9 SECONDS ( 44.5 MIN) CPU UTILIZATION: STEP = 104.12%, TOTAL = 53.10% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.402854212 -265.402854212 0.000018 6.415E-09 1 0.0000 2 -265.402854215 -0.000000003 0.000007 2.365E-09 1 0.0000 3 -265.402854216 -0.000000001 0.000004 4.521E-10 1 0.0000 4 -265.402854216 0.000000000 0.000001 3.748E-11 1 0.0000 5 -265.402854216 0.000000000 0.000000 2.372E-11 1 0.0000 6 -265.402854216 0.000000000 0.000000 2.626E-12 1 0.0000 7 -265.402854216 0.000000000 0.000000 2.882E-13 1 0.0000 8 -265.402854216 0.000000000 0.000000 1.396E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.4028542160 AFTER 8 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 9.26 , TOTAL = 1428.0 SECONDS ( 23.8 MIN) WALL CLOCK TIME: STEP = 21.35 , TOTAL = 2693.3 SECONDS ( 44.9 MIN) CPU UTILIZATION: STEP = 43.37%, TOTAL = 53.02% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.15 , TOTAL = 1428.2 SECONDS ( 23.8 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 2693.6 SECONDS ( 44.9 MIN) CPU UTILIZATION: STEP = 51.78%, TOTAL = 53.02% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.17 , TOTAL = 1428.3 SECONDS ( 23.8 MIN) WALL CLOCK TIME: STEP = 0.32 , TOTAL = 2693.9 SECONDS ( 44.9 MIN) CPU UTILIZATION: STEP = 53.11%, TOTAL = 53.02% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.402961784 -265.402961784 0.000018 6.426E-09 1 0.0000 2 -265.402961787 -0.000000003 0.000007 2.370E-09 1 0.0000 3 -265.402961788 0.000000000 0.000004 4.528E-10 1 0.0000 4 -265.402961788 0.000000000 0.000001 3.796E-11 1 0.0000 5 -265.402961788 0.000000000 0.000000 2.414E-11 1 0.0000 6 -265.402961788 0.000000000 0.000000 2.683E-12 1 0.0000 7 -265.402961788 0.000000000 0.000000 2.972E-13 1 0.0000 8 -265.402961788 0.000000000 0.000000 1.444E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.4029617881 AFTER 8 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 8.77 , TOTAL = 1437.1 SECONDS ( 24.0 MIN) WALL CLOCK TIME: STEP = 16.97 , TOTAL = 2710.8 SECONDS ( 45.2 MIN) CPU UTILIZATION: STEP = 51.69%, TOTAL = 53.01% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.15 , TOTAL = 1437.3 SECONDS ( 24.0 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 2711.1 SECONDS ( 45.2 MIN) CPU UTILIZATION: STEP = 51.10%, TOTAL = 53.01% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.16 , TOTAL = 1437.4 SECONDS ( 24.0 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 2711.4 SECONDS ( 45.2 MIN) CPU UTILIZATION: STEP = 55.53%, TOTAL = 53.01% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.402743864 -265.402743864 0.000039 1.657E-08 1 0.0000 2 -265.402743881 -0.000000017 0.000019 6.321E-09 1 0.0000 3 -265.402743883 -0.000000003 0.000008 5.602E-10 1 0.0000 4 -265.402743884 0.000000000 0.000002 9.412E-11 1 0.0000 5 -265.402743884 0.000000000 0.000001 8.106E-11 1 0.0000 6 -265.402743884 0.000000000 0.000000 9.702E-12 1 0.0000 7 -265.402743884 0.000000000 0.000000 1.334E-12 1 0.0000 8 -265.402743884 0.000000000 0.000000 3.184E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.4027438838 AFTER 8 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 8.22 , TOTAL = 1445.6 SECONDS ( 24.1 MIN) WALL CLOCK TIME: STEP = 16.29 , TOTAL = 2727.7 SECONDS ( 45.5 MIN) CPU UTILIZATION: STEP = 50.45%, TOTAL = 53.00% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.15 , TOTAL = 1445.8 SECONDS ( 24.1 MIN) WALL CLOCK TIME: STEP = 0.28 , TOTAL = 2728.0 SECONDS ( 45.5 MIN) CPU UTILIZATION: STEP = 54.22%, TOTAL = 53.00% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.15 , TOTAL = 1445.9 SECONDS ( 24.1 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 2728.3 SECONDS ( 45.5 MIN) CPU UTILIZATION: STEP = 52.06%, TOTAL = 53.00% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.402741276 -265.402741276 0.000020 8.687E-09 1 0.0000 2 -265.402741278 -0.000000002 0.000006 5.047E-09 1 0.0000 3 -265.402741278 0.000000000 0.000004 3.762E-10 1 0.0000 4 -265.402741278 0.000000000 0.000001 1.992E-10 1 0.0000 5 -265.402741278 0.000000000 0.000000 1.915E-10 1 0.0000 6 -265.402741278 0.000000000 0.000000 4.219E-11 1 0.0000 7 -265.402741278 0.000000000 0.000000 1.043E-11 1 0.0000 8 -265.402741278 0.000000000 0.000000 6.928E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.4027412784 AFTER 8 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 8.85 , TOTAL = 1454.8 SECONDS ( 24.2 MIN) WALL CLOCK TIME: STEP = 16.15 , TOTAL = 2744.4 SECONDS ( 45.7 MIN) CPU UTILIZATION: STEP = 54.81%, TOTAL = 53.01% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.29 , TOTAL = 1455.1 SECONDS ( 24.3 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 2744.7 SECONDS ( 45.7 MIN) CPU UTILIZATION: STEP = 101.26%, TOTAL = 53.01% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.30 , TOTAL = 1455.4 SECONDS ( 24.3 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 2745.0 SECONDS ( 45.8 MIN) CPU UTILIZATION: STEP = 103.39%, TOTAL = 53.02% Norm(a2) = 0.2412617840 Norm(b2) = 0.1071233867 Norm(a1) = 0.2287288855 Norm(b1) = 0.0944907133 Alpha(a2,b2) = 0.9674320393 Alpha(a1,b1) = 0.9611606226 Alpha(a1,a2) = 0.9990466031 Alpha(b1,b2) = 0.9946002369 Alpha(a1,b2) = 0.9633921143 Alpha(a2,b1) = 0.9652730140 Lambda 1 = 8.3107129099 Lambda 2 = 3.2796968163 Lambda sc = 3.3037494583 Lambda = 3.0000000000 DELTA ENERGY IS 0.140260103843 NSERCH= 26 ENERGY= -265.0555726 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 HYDROGEN 1.0 0.0234902 -0.0123708 0.0000000 2 OXYGEN 8.0 -0.0387310 -0.0032546 0.0000000 3 CARBON 6.0 -0.0578378 -0.0032549 0.0000000 4 CARBON 6.0 -0.1129269 0.0676751 0.0000000 5 CARBON 6.0 0.2054531 -0.0243051 0.0000000 6 OXYGEN 8.0 -0.0093854 -0.0304832 0.0000000 7 HYDROGEN 1.0 0.0014267 0.0027048 0.0000000 8 HYDROGEN 1.0 -0.0078875 0.0028315 0.0000000 9 HYDROGEN 1.0 -0.0036015 0.0004573 0.0000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 SYM.CRD. 1.9914204 -0.0867440 2 SYM.CRD. -0.1333049 -0.0450487 3 SYM.CRD. 0.4886068 -0.0508038 4 SYM.CRD. 0.4134274 -0.0156799 5 SYM.CRD. -2.9188112 0.0827715 6 SYM.CRD. -1.3191104 0.0632554 7 SYM.CRD. 0.0000000 0.0000000 8 SYM.CRD. 0.0000000 0.0000000 9 SYM.CRD. -0.7888648 0.0370374 10 SYM.CRD. -0.2190333 -0.0194041 11 SYM.CRD. 0.0000000 0.0000000 12 SYM.CRD. 0.0461309 0.0355612 13 SYM.CRD. 0.2936801 -0.0278347 14 SYM.CRD. 0.1346584 0.0021605 15 SYM.CRD. -0.0303581 0.0231117 16 SYM.CRD. -0.0863231 -0.0756947 17 SYM.CRD. 0.2482225 -0.0425283 18 SYM.CRD. 0.0000000 0.0000000 19 SYM.CRD. 0.1316181 -0.0607571 20 SYM.CRD. 0.0000000 0.0000000 21 SYM.CRD. 0.0000000 0.0000000 MAXIMUM GRADIENT = 0.0867440 RMS GRADIENT = 0.0429781 HESSIAN UPDATED USING THE BFGS FORMULA RADIUS OF STEP TAKEN= 0.09737 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00014910 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 5 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 6 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 7 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 8 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 9 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 10 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 11 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 12 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 13 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 14 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 15 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 16 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 17 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 18 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 19 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 20 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 21 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 22 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 23 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 24 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 25 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 26 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 27 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 28 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 29 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 30 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 31 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 32 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 33 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 34 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 35 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 36 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 37 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 38 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 39 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 40 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 41 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 42 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 43 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 44 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 45 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 46 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 47 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 48 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 49 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 50 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 51 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 52 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 53 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 54 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 55 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 56 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 57 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 58 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 59 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 60 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 61 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 62 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 63 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 64 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 65 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 66 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 67 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 68 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 69 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 70 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 71 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 72 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 73 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 74 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 75 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 76 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 77 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 78 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 79 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 80 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 81 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 82 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 83 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 84 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 85 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 86 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 87 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 88 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 89 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 90 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 91 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 92 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 93 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 94 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 95 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 96 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 97 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 98 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 99 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 100 IS 0.00000003 WARNING! THE CONVERSION FROM INTERNALS TO CARTESIANS DID NOT CONVERGE IN 100 ITERATIONS. MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00292180 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.04300026 TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 4.19 , TOTAL = 1459.6 SECONDS ( 24.3 MIN) WALL CLOCK TIME: STEP = 4.20 , TOTAL = 2749.2 SECONDS ( 45.8 MIN) CPU UTILIZATION: STEP = 99.69%, TOTAL = 53.09% NSERCH= 27 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -0.5608924697 -0.1775868921 0.0000000000 OXYGEN 8.0 0.7269421005 -0.3102866572 0.0000000000 CARBON 6.0 0.8794833593 -1.5633761476 0.0000000000 CARBON 6.0 -0.2768560963 -2.4132949204 0.0000000000 CARBON 6.0 -1.8368587647 -1.5935623601 0.0000000000 OXYGEN 8.0 -1.6033649002 -0.3266920081 0.0000000000 HYDROGEN 1.0 1.8693878602 -1.9884328011 0.0000000000 HYDROGEN 1.0 -2.7800830430 -2.0839474392 0.0000000000 HYDROGEN 1.0 -0.1881015748 -3.4818912183 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -0.5608924697 -0.1775868921 0.0000000000 OXYGEN 8.0 0.7269421005 -0.3102866572 0.0000000000 CARBON 6.0 0.8794833593 -1.5633761476 0.0000000000 CARBON 6.0 -0.2768560963 -2.4132949204 0.0000000000 CARBON 6.0 -1.8368587647 -1.5935623601 0.0000000000 OXYGEN 8.0 -1.6033649002 -0.3266920081 0.0000000000 HYDROGEN 1.0 1.8693878602 -1.9884328011 0.0000000000 HYDROGEN 1.0 -2.7800830430 -2.0839474392 0.0000000000 HYDROGEN 1.0 -0.1881015748 -3.4818912183 0.0000000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 1 2 2.4465399 1.2946533 2 STRETCH 1 6 1.9900359 1.0530817 3 STRETCH 2 3 2.3854766 1.2623399 4 STRETCH 3 4 2.7119266 1.4350898 5 STRETCH 3 7 2.0358095 1.0773041 6 STRETCH 4 5 3.3301936 1.7622627 7 STRETCH 4 9 2.0263075 1.0722758 8 STRETCH 5 6 2.4343602 1.2882080 9 STRETCH 5 8 2.0089392 1.0630849 10 BEND 1 2 3 1.7946111 102.8236406 11 BEND 1 6 5 1.8951253 108.5826793 12 BEND 2 1 6 2.8968473 165.9771245 13 BEND 2 3 4 2.0834972 119.3755963 14 BEND 2 3 7 2.0975169 120.1788665 15 BEND 3 4 5 2.0239413 115.9632949 16 BEND 3 4 9 2.1217664 121.5682606 17 BEND 4 3 7 2.1021712 120.4455373 18 BEND 4 5 6 1.8723485 107.2776644 19 BEND 4 5 8 2.1783354 124.8094254 20 BEND 5 4 9 2.1374776 122.4684445 21 BEND 6 5 8 2.2325014 127.9129101 22 TORSION 1 2 3 4 0.0000000 0.0000009 23 TORSION 1 6 5 4 0.0000000 0.0000000 24 TORSION 2 1 6 5 0.0000000 0.0000009 25 TORSION 2 3 4 5 0.0000000 0.0000017 26 TORSION 3 2 1 6 0.0000000 0.0000000 27 TORSION 3 4 5 6 0.0000000 0.0000009 28 TORSION 7 3 4 9 0.0000000 0.0000000 29 TORSION 8 5 4 9 0.0000000 0.0000009 30 PLA.BEND 1 2 3 7 0.0000000 0.0000000 31 PLA.BEND 1 6 5 8 0.0000000 0.0000000 32 PLA.BEND 2 3 4 9 0.0000000 0.0000000 33 PLA.BEND 3 4 5 8 0.0000000 0.0000000 34 PLA.BEND 5 4 3 7 0.0000000 0.0000000 35 PLA.BEND 6 5 4 9 0.0000000 0.0000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ HYDROGEN OXYGEN CARBON CARBON 1 HYDROGEN 0.0000000 1.2946533 * 1.9987732 * 2.2536786 * 2 OXYGEN 1.2946533 * 0.0000000 1.2623399 * 2.3302907 * 3 CARBON 1.9987732 * 1.2623399 * 0.0000000 1.4350898 * 4 CARBON 2.2536786 * 2.3302907 * 1.4350898 * 0.0000000 5 CARBON 1.9060631 * 2.8670318 * 2.7165098 * 1.7622627 * 6 OXYGEN 1.0530817 * 2.3303647 * 2.7737922 * 2.4725568 * 7 HYDROGEN 3.0307467 2.0301125 * 1.0773041 * 2.1878919 * 8 HYDROGEN 2.9255798 * 3.9300252 3.6964065 2.5248000 * 9 HYDROGEN 3.3252669 3.3009666 2.1955495 * 1.0722758 * CARBON OXYGEN HYDROGEN HYDROGEN 1 HYDROGEN 1.9060631 * 1.0530817 * 3.0307467 2.9255798 * 2 OXYGEN 2.8670318 * 2.3303647 * 2.0301125 * 3.9300252 3 CARBON 2.7165098 * 2.7737922 * 1.0773041 * 3.6964065 4 CARBON 1.7622627 * 2.4725568 * 2.1878919 * 2.5248000 * 5 CARBON 0.0000000 1.2882080 * 3.7272224 1.0630849 * 6 OXYGEN 1.2882080 * 0.0000000 3.8498564 2.1148551 * 7 HYDROGEN 3.7272224 3.8498564 0.0000000 4.6504519 8 HYDROGEN 1.0630849 * 2.1148551 * 4.6504519 0.0000000 9 HYDROGEN 2.5068279 * 3.4580706 2.5423770 * 2.9449303 * HYDROGEN 1 HYDROGEN 3.3252669 2 OXYGEN 3.3009666 3 CARBON 2.1955495 * 4 CARBON 1.0722758 * 5 CARBON 2.5068279 * 6 OXYGEN 3.4580706 7 HYDROGEN 2.5423770 * 8 HYDROGEN 2.9449303 * 9 HYDROGEN 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.22 , TOTAL = 1459.8 SECONDS ( 24.3 MIN) WALL CLOCK TIME: STEP = 0.21 , TOTAL = 2749.4 SECONDS ( 45.8 MIN) CPU UTILIZATION: STEP = 105.21%, TOTAL = 53.09% CONDITION NUMBER OF OVERLAP MATRIX IS: 3.08639160E+00 ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.45 , TOTAL = 1460.2 SECONDS ( 24.3 MIN) WALL CLOCK TIME: STEP = 0.46 , TOTAL = 2749.9 SECONDS ( 45.8 MIN) CPU UTILIZATION: STEP = 97.23%, TOTAL = 53.10% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.393208521 -265.393208521 0.008171 2.165E-04 1 0.0000 2 -265.393805138 -0.000596617 0.003405 6.880E-05 1 0.0000 3 -265.393869184 -0.000064046 0.001756 8.370E-06 1 0.0000 4 -265.393882793 -0.000013609 0.000260 3.306E-06 1 0.0000 5 -265.393883976 -0.000001183 0.000122 4.926E-06 1 0.0000 6 -265.393884373 -0.000000397 0.000053 4.366E-07 1 0.0000 7 -265.393884404 -0.000000031 0.000032 1.363E-07 1 0.0000 8 -265.393884412 -0.000000008 0.000008 4.624E-08 1 0.0000 9 -265.393884413 -0.000000001 0.000003 1.884E-08 1 0.0000 10 -265.393884413 0.000000000 0.000001 7.030E-09 1 0.0000 11 -265.393884413 0.000000000 0.000000 1.190E-09 1 0.0000 12 -265.393884413 0.000000000 0.000000 2.097E-10 1 0.0000 13 -265.393884413 0.000000000 0.000000 1.271E-11 1 0.0000 14 -265.393884413 0.000000000 0.000000 1.338E-12 1 0.0000 15 -265.393884413 0.000000000 0.000000 1.276E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.3938844130 AFTER 15 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 15.88 , TOTAL = 1476.1 SECONDS ( 24.6 MIN) WALL CLOCK TIME: STEP = 30.39 , TOTAL = 2780.3 SECONDS ( 46.3 MIN) CPU UTILIZATION: STEP = 52.26%, TOTAL = 53.09% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.28 , TOTAL = 1476.4 SECONDS ( 24.6 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 2780.6 SECONDS ( 46.3 MIN) CPU UTILIZATION: STEP = 97.37%, TOTAL = 53.10% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.34 , TOTAL = 1476.7 SECONDS ( 24.6 MIN) WALL CLOCK TIME: STEP = 0.32 , TOTAL = 2780.9 SECONDS ( 46.3 MIN) CPU UTILIZATION: STEP = 106.56%, TOTAL = 53.10% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.393989805 -265.393989805 0.000018 6.442E-09 1 0.0000 2 -265.393989809 -0.000000003 0.000007 2.553E-09 1 0.0000 3 -265.393989809 -0.000000001 0.000004 4.786E-10 1 0.0000 4 -265.393989809 0.000000000 0.000001 4.077E-11 1 0.0000 5 -265.393989809 0.000000000 0.000000 2.279E-11 1 0.0000 6 -265.393989810 0.000000000 0.000000 1.989E-12 1 0.0000 7 -265.393989809 0.000000000 0.000000 1.746E-13 1 0.0000 8 -265.393989810 0.000000000 0.000000 7.886E-14 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.3939898095 AFTER 8 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 9.15 , TOTAL = 1485.9 SECONDS ( 24.8 MIN) WALL CLOCK TIME: STEP = 16.96 , TOTAL = 2797.8 SECONDS ( 46.6 MIN) CPU UTILIZATION: STEP = 53.95%, TOTAL = 53.11% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.29 , TOTAL = 1486.2 SECONDS ( 24.8 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 2798.1 SECONDS ( 46.6 MIN) CPU UTILIZATION: STEP = 100.94%, TOTAL = 53.11% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.33 , TOTAL = 1486.5 SECONDS ( 24.8 MIN) WALL CLOCK TIME: STEP = 0.32 , TOTAL = 2798.4 SECONDS ( 46.6 MIN) CPU UTILIZATION: STEP = 103.10%, TOTAL = 53.12% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.394095052 -265.394095052 0.000018 6.447E-09 1 0.0000 2 -265.394095055 -0.000000003 0.000007 2.556E-09 1 0.0000 3 -265.394095056 -0.000000001 0.000004 4.781E-10 1 0.0000 4 -265.394095056 0.000000000 0.000001 4.113E-11 1 0.0000 5 -265.394095056 0.000000000 0.000000 2.306E-11 1 0.0000 6 -265.394095056 0.000000000 0.000000 2.016E-12 1 0.0000 7 -265.394095056 0.000000000 0.000000 1.778E-13 1 0.0000 8 -265.394095056 0.000000000 0.000000 8.074E-14 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.3940950562 AFTER 8 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 7.94 , TOTAL = 1494.5 SECONDS ( 24.9 MIN) WALL CLOCK TIME: STEP = 15.40 , TOTAL = 2813.8 SECONDS ( 46.9 MIN) CPU UTILIZATION: STEP = 51.56%, TOTAL = 53.11% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.32 , TOTAL = 1494.8 SECONDS ( 24.9 MIN) WALL CLOCK TIME: STEP = 0.33 , TOTAL = 2814.2 SECONDS ( 46.9 MIN) CPU UTILIZATION: STEP = 96.80%, TOTAL = 53.12% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.38 , TOTAL = 1495.1 SECONDS ( 24.9 MIN) WALL CLOCK TIME: STEP = 0.36 , TOTAL = 2814.5 SECONDS ( 46.9 MIN) CPU UTILIZATION: STEP = 104.96%, TOTAL = 53.12% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.393878670 -265.393878670 0.000039 1.624E-08 1 0.0000 2 -265.393878688 -0.000000018 0.000019 6.388E-09 1 0.0000 3 -265.393878691 -0.000000003 0.000008 6.408E-10 1 0.0000 4 -265.393878691 -0.000000001 0.000003 1.282E-10 1 0.0000 5 -265.393878691 0.000000000 0.000001 1.167E-10 1 0.0000 6 -265.393878691 0.000000000 0.000000 1.250E-11 1 0.0000 7 -265.393878691 0.000000000 0.000000 2.238E-12 1 0.0000 8 -265.393878691 0.000000000 0.000000 5.041E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.3938786913 AFTER 8 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 8.56 , TOTAL = 1503.7 SECONDS ( 25.1 MIN) WALL CLOCK TIME: STEP = 15.34 , TOTAL = 2829.9 SECONDS ( 47.2 MIN) CPU UTILIZATION: STEP = 55.81%, TOTAL = 53.14% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.30 , TOTAL = 1504.0 SECONDS ( 25.1 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 2830.2 SECONDS ( 47.2 MIN) CPU UTILIZATION: STEP = 103.27%, TOTAL = 53.14% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.32 , TOTAL = 1504.3 SECONDS ( 25.1 MIN) WALL CLOCK TIME: STEP = 0.32 , TOTAL = 2830.5 SECONDS ( 47.2 MIN) CPU UTILIZATION: STEP = 99.96%, TOTAL = 53.15% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.393872964 -265.393872964 0.000018 9.030E-09 1 0.0000 2 -265.393872966 -0.000000002 0.000006 5.366E-09 1 0.0000 3 -265.393872966 0.000000000 0.000003 4.082E-10 1 0.0000 4 -265.393872966 0.000000000 0.000001 2.359E-10 1 0.0000 5 -265.393872966 0.000000000 0.000000 2.373E-10 1 0.0000 6 -265.393872966 0.000000000 0.000000 4.007E-11 1 0.0000 7 -265.393872966 0.000000000 0.000000 9.110E-12 1 0.0000 8 -265.393872966 0.000000000 0.000000 7.746E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.3938729661 AFTER 8 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 8.13 , TOTAL = 1512.5 SECONDS ( 25.2 MIN) WALL CLOCK TIME: STEP = 15.36 , TOTAL = 2845.8 SECONDS ( 47.4 MIN) CPU UTILIZATION: STEP = 52.95%, TOTAL = 53.15% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.28 , TOTAL = 1512.7 SECONDS ( 25.2 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 2846.1 SECONDS ( 47.4 MIN) CPU UTILIZATION: STEP = 97.04%, TOTAL = 53.15% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.33 , TOTAL = 1513.1 SECONDS ( 25.2 MIN) WALL CLOCK TIME: STEP = 0.32 , TOTAL = 2846.5 SECONDS ( 47.4 MIN) CPU UTILIZATION: STEP = 103.43%, TOTAL = 53.16% Norm(a2) = 0.2514015982 Norm(b2) = 0.1192394191 Norm(a1) = 0.2412617840 Norm(b1) = 0.1071233867 Alpha(a2,b2) = 0.9669453971 Alpha(a1,b1) = 0.9674320393 Alpha(a1,a2) = 0.9994339623 Alpha(b1,b2) = 0.9964175668 Alpha(a1,b2) = 0.9658220718 Alpha(a2,b1) = 0.9679315032 Lambda 1 = 8.0928552759 Lambda 2 = 3.4987828409 Lambda sc = 3.6234553334 Lambda = 3.0000000000 DELTA ENERGY IS 0.133002310231 NSERCH= 27 ENERGY= -265.0690051 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 HYDROGEN 1.0 0.0110770 -0.0145275 0.0000000 2 OXYGEN 8.0 -0.0363366 -0.0104072 0.0000000 3 CARBON 6.0 -0.0421033 0.0090005 0.0000000 4 CARBON 6.0 -0.1223372 0.0607000 0.0000000 5 CARBON 6.0 0.1947767 -0.0389204 0.0000000 6 OXYGEN 8.0 0.0031059 -0.0116577 0.0000000 7 HYDROGEN 1.0 0.0012087 0.0028716 0.0000000 8 HYDROGEN 1.0 -0.0064283 0.0024764 0.0000000 9 HYDROGEN 1.0 -0.0029628 0.0004644 0.0000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 SYM.CRD. 2.0084055 -0.0784354 2 SYM.CRD. -0.1176696 -0.0480124 3 SYM.CRD. 0.4971895 -0.0464029 4 SYM.CRD. 0.4149811 -0.0154533 5 SYM.CRD. -2.9256095 0.0787240 6 SYM.CRD. -1.3248031 0.0523301 7 SYM.CRD. 0.0000000 0.0000000 8 SYM.CRD. 0.0000000 0.0000000 9 SYM.CRD. -0.7977100 0.0382665 10 SYM.CRD. -0.2281104 -0.0225996 11 SYM.CRD. 0.0000000 0.0000000 12 SYM.CRD. 0.0379642 0.0357226 13 SYM.CRD. 0.2984543 -0.0209478 14 SYM.CRD. 0.1555432 0.0113231 15 SYM.CRD. -0.0269962 0.0350896 16 SYM.CRD. -0.0749778 -0.0641097 17 SYM.CRD. 0.2692186 -0.0447704 18 SYM.CRD. 0.0000000 0.0000000 19 SYM.CRD. 0.1580770 -0.0626468 20 SYM.CRD. 0.0000000 0.0000000 21 SYM.CRD. 0.0000000 0.0000000 MAXIMUM GRADIENT = 0.0787240 RMS GRADIENT = 0.0407511 HESSIAN UPDATED USING THE BFGS FORMULA RADIUS OF STEP TAKEN= 0.09303 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00014062 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 5 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 6 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 7 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 8 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 9 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 10 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 11 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 12 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 13 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 14 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 15 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 16 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 17 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 18 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 19 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 20 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 21 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 22 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 23 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 24 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 25 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 26 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 27 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 28 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 29 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 30 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 31 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 32 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 33 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 34 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 35 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 36 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 37 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 38 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 39 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 40 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 41 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 42 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 43 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 44 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 45 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 46 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 47 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 48 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 49 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 50 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 51 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 52 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 53 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 54 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 55 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 56 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 57 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 58 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 59 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 60 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 61 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 62 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 63 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 64 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 65 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 66 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 67 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 68 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 69 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 70 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 71 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 72 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 73 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 74 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 75 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 76 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 77 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 78 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 79 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 80 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 81 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 82 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 83 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 84 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 85 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 86 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 87 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 88 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 89 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 90 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 91 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 92 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 93 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 94 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 95 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 96 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 97 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 98 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 99 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 100 IS 0.00000000 WARNING! THE CONVERSION FROM INTERNALS TO CARTESIANS DID NOT CONVERGE IN 100 ITERATIONS. MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00235076 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.03431669 TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 3.94 , TOTAL = 1517.0 SECONDS ( 25.3 MIN) WALL CLOCK TIME: STEP = 3.94 , TOTAL = 2850.4 SECONDS ( 47.5 MIN) CPU UTILIZATION: STEP = 99.89%, TOTAL = 53.22% NSERCH= 28 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -0.5724373328 -0.1908453915 0.0000000000 OXYGEN 8.0 0.7360783730 -0.3086004759 0.0000000000 CARBON 6.0 0.8843973649 -1.5594621697 0.0000000000 CARBON 6.0 -0.2662903329 -2.4190788301 0.0000000000 CARBON 6.0 -1.8626606110 -1.5915290738 0.0000000000 OXYGEN 8.0 -1.6034697209 -0.3279562339 0.0000000000 HYDROGEN 1.0 1.8735074078 -1.9884366286 0.0000000000 HYDROGEN 1.0 -2.8091813773 -2.0742078502 0.0000000000 HYDROGEN 1.0 -0.1720103752 -3.4870102533 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -0.5724373328 -0.1908453915 0.0000000000 OXYGEN 8.0 0.7360783730 -0.3086004759 0.0000000000 CARBON 6.0 0.8843973649 -1.5594621697 0.0000000000 CARBON 6.0 -0.2662903329 -2.4190788301 0.0000000000 CARBON 6.0 -1.8626606110 -1.5915290738 0.0000000000 OXYGEN 8.0 -1.6034697209 -0.3279562339 0.0000000000 HYDROGEN 1.0 1.8735074078 -1.9884366286 0.0000000000 HYDROGEN 1.0 -2.8091813773 -2.0742078502 0.0000000000 HYDROGEN 1.0 -0.1720103752 -3.4870102533 0.0000000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 1 2 2.4827286 1.3138035 2 STRETCH 1 6 1.9655214 1.0401092 3 STRETCH 2 3 2.3803449 1.2596243 4 STRETCH 3 4 2.7142564 1.4363227 5 STRETCH 3 7 2.0373646 1.0781270 6 STRETCH 4 5 3.3979547 1.7981203 7 STRETCH 4 9 2.0259469 1.0720850 8 STRETCH 5 6 2.4375240 1.2898823 9 STRETCH 5 8 2.0078108 1.0624878 10 BEND 1 2 3 1.7785683 101.9044576 11 BEND 1 6 5 1.9053236 109.1669999 12 BEND 2 1 6 2.9196348 167.2827491 13 BEND 2 3 4 2.0943818 119.9992384 14 BEND 2 3 7 2.0980330 120.2084376 15 BEND 3 4 5 2.0217300 115.8365963 16 BEND 3 4 9 2.1243497 121.7162725 17 BEND 4 3 7 2.0907705 119.7923241 18 BEND 4 5 6 1.8467322 105.8099588 19 BEND 4 5 8 2.1917616 125.5786871 20 BEND 5 4 9 2.1371056 122.4471312 21 BEND 6 5 8 2.2446916 128.6113541 22 TORSION 1 2 3 4 0.0000000 0.0000012 23 TORSION 1 6 5 4 0.0000000 0.0000000 24 TORSION 2 1 6 5 0.0000000 0.0000000 25 TORSION 2 3 4 5 0.0000000 0.0000000 26 TORSION 3 2 1 6 0.0000000 0.0000012 27 TORSION 3 4 5 6 0.0000000 0.0000000 28 TORSION 7 3 4 9 0.0000000 0.0000000 29 TORSION 8 5 4 9 0.0000000 0.0000000 30 PLA.BEND 1 2 3 7 0.0000000 0.0000000 31 PLA.BEND 1 6 5 8 0.0000000 0.0000000 32 PLA.BEND 2 3 4 9 0.0000000 0.0000000 33 PLA.BEND 3 4 5 8 0.0000000 0.0000000 34 PLA.BEND 5 4 3 7 0.0000000 0.0000000 35 PLA.BEND 6 5 4 9 0.0000000 0.0000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ HYDROGEN OXYGEN CARBON CARBON 1 HYDROGEN 0.0000000 1.3138035 * 1.9988695 * 2.2491666 * 2 OXYGEN 1.3138035 * 0.0000000 1.2596243 * 2.3364207 * 3 CARBON 1.9988695 * 1.2596243 * 0.0000000 1.4363227 * 4 CARBON 2.2491666 * 2.3364207 * 1.4363227 * 0.0000000 5 CARBON 1.9043610 * 2.8981632 * 2.7472451 * 1.7981203 * 6 OXYGEN 1.0401092 * 2.3396282 * 2.7759844 * 2.4821044 * 7 HYDROGEN 3.0354538 2.0286928 * 1.0781270 * 2.1827018 * 8 HYDROGEN 2.9240517 * 3.9605853 3.7292743 2.5661705 * 9 HYDROGEN 3.3203983 3.3055883 2.1980534 * 1.0720850 * CARBON OXYGEN HYDROGEN HYDROGEN 1 HYDROGEN 1.9043610 * 1.0401092 * 3.0354538 2.9240517 * 2 OXYGEN 2.8981632 * 2.3396282 * 2.0286928 * 3.9605853 3 CARBON 2.7472451 * 2.7759844 * 1.0781270 * 3.7292743 4 CARBON 1.7981203 * 2.4821044 * 2.1827018 * 2.5661705 * 5 CARBON 0.0000000 1.2898823 * 3.7571914 1.0624878 * 6 OXYGEN 1.2898823 * 0.0000000 3.8531241 2.1220592 * 7 HYDROGEN 3.7571914 3.8531241 0.0000000 4.6834742 8 HYDROGEN 1.0624878 * 2.1220592 * 4.6834742 0.0000000 9 HYDROGEN 2.5399108 * 3.4682414 2.5357180 * 2.9917690 * HYDROGEN 1 HYDROGEN 3.3203983 2 OXYGEN 3.3055883 3 CARBON 2.1980534 * 4 CARBON 1.0720850 * 5 CARBON 2.5399108 * 6 OXYGEN 3.4682414 7 HYDROGEN 2.5357180 * 8 HYDROGEN 2.9917690 * 9 HYDROGEN 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.27 , TOTAL = 1517.3 SECONDS ( 25.3 MIN) WALL CLOCK TIME: STEP = 0.27 , TOTAL = 2850.7 SECONDS ( 47.5 MIN) CPU UTILIZATION: STEP = 98.64%, TOTAL = 53.23% CONDITION NUMBER OF OVERLAP MATRIX IS: 3.06857317E+00 ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.48 , TOTAL = 1517.8 SECONDS ( 25.3 MIN) WALL CLOCK TIME: STEP = 0.47 , TOTAL = 2851.1 SECONDS ( 47.5 MIN) CPU UTILIZATION: STEP = 101.30%, TOTAL = 53.23% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.384043358 -265.384043358 0.007444 1.760E-04 1 0.0000 2 -265.384553709 -0.000510351 0.002767 5.619E-05 1 0.0000 3 -265.384606347 -0.000052637 0.001439 6.766E-06 1 0.0000 4 -265.384616383 -0.000010036 0.000234 2.132E-06 1 0.0000 5 -265.384617216 -0.000000834 0.000102 3.129E-06 1 0.0000 6 -265.384617475 -0.000000259 0.000051 5.078E-07 1 0.0000 7 -265.384617502 -0.000000027 0.000028 1.368E-07 1 0.0000 8 -265.384617508 -0.000000007 0.000009 2.648E-08 1 0.0000 9 -265.384617509 -0.000000001 0.000002 1.232E-08 1 0.0000 10 -265.384617509 0.000000000 0.000001 4.843E-09 1 0.0000 11 -265.384617509 0.000000000 0.000000 1.126E-09 1 0.0000 12 -265.384617509 0.000000000 0.000000 1.654E-10 1 0.0000 13 -265.384617509 0.000000000 0.000000 1.228E-11 1 0.0000 14 -265.384617509 0.000000000 0.000000 1.109E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.3846175093 AFTER 14 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 14.86 , TOTAL = 1532.6 SECONDS ( 25.5 MIN) WALL CLOCK TIME: STEP = 28.86 , TOTAL = 2880.0 SECONDS ( 48.0 MIN) CPU UTILIZATION: STEP = 51.49%, TOTAL = 53.22% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.10 , TOTAL = 1532.7 SECONDS ( 25.5 MIN) WALL CLOCK TIME: STEP = 0.32 , TOTAL = 2880.3 SECONDS ( 48.0 MIN) CPU UTILIZATION: STEP = 31.19%, TOTAL = 53.21% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.13 , TOTAL = 1532.8 SECONDS ( 25.5 MIN) WALL CLOCK TIME: STEP = 0.34 , TOTAL = 2880.7 SECONDS ( 48.0 MIN) CPU UTILIZATION: STEP = 38.68%, TOTAL = 53.21% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.384720613 -265.384720613 0.000018 6.412E-09 1 0.0000 2 -265.384720616 -0.000000003 0.000006 2.734E-09 1 0.0000 3 -265.384720617 -0.000000001 0.000004 5.111E-10 1 0.0000 4 -265.384720617 0.000000000 0.000001 4.510E-11 1 0.0000 5 -265.384720617 0.000000000 0.000000 2.234E-11 1 0.0000 6 -265.384720617 0.000000000 0.000000 1.578E-12 1 0.0000 7 -265.384720617 0.000000000 0.000000 1.140E-13 1 0.0000 8 -265.384720617 0.000000000 0.000000 3.883E-14 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.3847206172 AFTER 8 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 8.64 , TOTAL = 1541.5 SECONDS ( 25.7 MIN) WALL CLOCK TIME: STEP = 15.55 , TOTAL = 2896.2 SECONDS ( 48.3 MIN) CPU UTILIZATION: STEP = 55.58%, TOTAL = 53.22% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.10 , TOTAL = 1541.6 SECONDS ( 25.7 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 2896.5 SECONDS ( 48.3 MIN) CPU UTILIZATION: STEP = 34.79%, TOTAL = 53.22% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.10 , TOTAL = 1541.7 SECONDS ( 25.7 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 2896.8 SECONDS ( 48.3 MIN) CPU UTILIZATION: STEP = 34.71%, TOTAL = 53.22% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.384823575 -265.384823575 0.000018 6.434E-09 1 0.0000 2 -265.384823578 -0.000000003 0.000006 2.745E-09 1 0.0000 3 -265.384823579 -0.000000001 0.000004 5.132E-10 1 0.0000 4 -265.384823579 0.000000000 0.000001 4.590E-11 1 0.0000 5 -265.384823579 0.000000000 0.000000 2.283E-11 1 0.0000 6 -265.384823579 0.000000000 0.000000 1.623E-12 1 0.0000 7 -265.384823579 0.000000000 0.000000 1.180E-13 1 0.0000 8 -265.384823579 0.000000000 0.000000 4.121E-14 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.3848235787 AFTER 8 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 7.53 , TOTAL = 1549.2 SECONDS ( 25.8 MIN) WALL CLOCK TIME: STEP = 16.23 , TOTAL = 2913.0 SECONDS ( 48.6 MIN) CPU UTILIZATION: STEP = 46.40%, TOTAL = 53.18% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.16 , TOTAL = 1549.4 SECONDS ( 25.8 MIN) WALL CLOCK TIME: STEP = 0.31 , TOTAL = 2913.3 SECONDS ( 48.6 MIN) CPU UTILIZATION: STEP = 51.17%, TOTAL = 53.18% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.17 , TOTAL = 1549.5 SECONDS ( 25.8 MIN) WALL CLOCK TIME: STEP = 0.32 , TOTAL = 2913.6 SECONDS ( 48.6 MIN) CPU UTILIZATION: STEP = 53.12%, TOTAL = 53.18% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.384608673 -265.384608673 0.000039 1.605E-08 1 0.0000 2 -265.384608692 -0.000000018 0.000019 6.567E-09 1 0.0000 3 -265.384608695 -0.000000003 0.000008 7.571E-10 1 0.0000 4 -265.384608695 -0.000000001 0.000003 1.742E-10 1 0.0000 5 -265.384608696 0.000000000 0.000001 1.589E-10 1 0.0000 6 -265.384608696 0.000000000 0.000000 1.626E-11 1 0.0000 7 -265.384608696 0.000000000 0.000000 3.569E-12 1 0.0000 8 -265.384608696 0.000000000 0.000000 7.357E-13 1 0.0000 9 -265.384608696 0.000000000 0.000000 5.867E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.3846086955 AFTER 9 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 8.07 , TOTAL = 1557.6 SECONDS ( 26.0 MIN) WALL CLOCK TIME: STEP = 19.39 , TOTAL = 2933.0 SECONDS ( 48.9 MIN) CPU UTILIZATION: STEP = 41.62%, TOTAL = 53.11% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.16 , TOTAL = 1557.8 SECONDS ( 26.0 MIN) WALL CLOCK TIME: STEP = 0.31 , TOTAL = 2933.3 SECONDS ( 48.9 MIN) CPU UTILIZATION: STEP = 51.05%, TOTAL = 53.11% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.17 , TOTAL = 1557.9 SECONDS ( 26.0 MIN) WALL CLOCK TIME: STEP = 0.32 , TOTAL = 2933.7 SECONDS ( 48.9 MIN) CPU UTILIZATION: STEP = 53.11%, TOTAL = 53.11% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.384599871 -265.384599871 0.000016 9.245E-09 1 0.0000 2 -265.384599873 -0.000000002 0.000006 5.501E-09 1 0.0000 3 -265.384599873 0.000000000 0.000003 4.595E-10 1 0.0000 4 -265.384599873 0.000000000 0.000001 2.727E-10 1 0.0000 5 -265.384599873 0.000000000 0.000000 2.766E-10 1 0.0000 6 -265.384599873 0.000000000 0.000000 3.899E-11 1 0.0000 7 -265.384599873 0.000000000 0.000000 7.800E-12 1 0.0000 8 -265.384599873 0.000000000 0.000000 9.005E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.3845998734 AFTER 8 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 8.51 , TOTAL = 1566.5 SECONDS ( 26.1 MIN) WALL CLOCK TIME: STEP = 16.31 , TOTAL = 2950.0 SECONDS ( 49.2 MIN) CPU UTILIZATION: STEP = 52.19%, TOTAL = 53.10% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.29 , TOTAL = 1566.8 SECONDS ( 26.1 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 2950.3 SECONDS ( 49.2 MIN) CPU UTILIZATION: STEP = 99.81%, TOTAL = 53.11% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.30 , TOTAL = 1567.0 SECONDS ( 26.1 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 2950.6 SECONDS ( 49.2 MIN) CPU UTILIZATION: STEP = 104.13%, TOTAL = 53.11% Norm(a2) = 0.2589439445 Norm(b2) = 0.1299815743 Norm(a1) = 0.2514015982 Norm(b1) = 0.1192394191 Alpha(a2,b2) = 0.9649652031 Alpha(a1,b1) = 0.9669453971 Alpha(a1,a2) = 0.9995983429 Alpha(b1,b2) = 0.9977161288 Alpha(a1,b2) = 0.9652876283 Alpha(a2,b1) = 0.9657996753 Lambda 1 = 7.9415147690 Lambda 2 = 3.6271584284 Lambda sc = 3.8633527728 Lambda = 3.0000000000 DELTA ENERGY IS 0.125828534933 NSERCH= 28 ENERGY= -265.0817924 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 HYDROGEN 1.0 0.0000574 -0.0160706 0.0000000 2 OXYGEN 8.0 -0.0327322 -0.0166413 0.0000000 3 CARBON 6.0 -0.0288233 0.0194016 0.0000000 4 CARBON 6.0 -0.1268317 0.0536316 0.0000000 5 CARBON 6.0 0.1819520 -0.0503463 0.0000000 6 OXYGEN 8.0 0.0133148 0.0044670 0.0000000 7 HYDROGEN 1.0 0.0008657 0.0029652 0.0000000 8 HYDROGEN 1.0 -0.0052251 0.0021012 0.0000000 9 HYDROGEN 1.0 -0.0025775 0.0004916 0.0000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 SYM.CRD. 2.0259481 -0.0703560 2 SYM.CRD. -0.1025287 -0.0493470 3 SYM.CRD. 0.5056223 -0.0415398 4 SYM.CRD. 0.4197188 -0.0150695 5 SYM.CRD. -2.9333678 0.0739008 6 SYM.CRD. -1.3301034 0.0418775 7 SYM.CRD. 0.0000000 0.0000000 8 SYM.CRD. 0.0000000 0.0000000 9 SYM.CRD. -0.8087331 0.0381514 10 SYM.CRD. -0.2350682 -0.0245650 11 SYM.CRD. 0.0000000 0.0000000 12 SYM.CRD. 0.0303105 0.0343860 13 SYM.CRD. 0.3030895 -0.0150999 14 SYM.CRD. 0.1719856 0.0186124 15 SYM.CRD. -0.0249765 0.0448026 16 SYM.CRD. -0.0641273 -0.0535659 17 SYM.CRD. 0.2882569 -0.0455835 18 SYM.CRD. 0.0000000 0.0000000 19 SYM.CRD. 0.1845359 -0.0626916 20 SYM.CRD. 0.0000000 0.0000000 21 SYM.CRD. 0.0000000 0.0000000 MAXIMUM GRADIENT = 0.0739008 RMS GRADIENT = 0.0385779 HESSIAN UPDATED USING THE BFGS FORMULA RADIUS OF STEP TAKEN= 0.09093 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00014000 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 5 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 6 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 7 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 8 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 9 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 10 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 11 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 12 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 13 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 14 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 15 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 16 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 17 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 18 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 19 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 20 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 21 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 22 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 23 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 24 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 25 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 26 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 27 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 28 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 29 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 30 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 31 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 32 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 33 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 34 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 35 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 36 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 37 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 38 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 39 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 40 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 41 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 42 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 43 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 44 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 45 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 46 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 47 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 48 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 49 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 50 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 51 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 52 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 53 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 54 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 55 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 56 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 57 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 58 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 59 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 60 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 61 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 62 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 63 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 64 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 65 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 66 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 67 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00160604 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.02328410 TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 2.70 , TOTAL = 1569.8 SECONDS ( 26.2 MIN) WALL CLOCK TIME: STEP = 2.71 , TOTAL = 2953.3 SECONDS ( 49.2 MIN) CPU UTILIZATION: STEP = 99.80%, TOTAL = 53.15% NSERCH= 29 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -0.5803555638 -0.2029850051 0.0000000000 OXYGEN 8.0 0.7472119957 -0.3059425244 0.0000000000 CARBON 6.0 0.8896609982 -1.5551458691 0.0000000000 CARBON 6.0 -0.2567493265 -2.4247827657 0.0000000000 CARBON 6.0 -1.8897213388 -1.5892539494 0.0000000000 OXYGEN 8.0 -1.6041820435 -0.3308524120 0.0000000000 HYDROGEN 1.0 1.8778735167 -1.9889569388 0.0000000000 HYDROGEN 1.0 -2.8401181139 -2.0633054255 0.0000000000 HYDROGEN 1.0 -0.1569839210 -3.4920391090 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -0.5803555638 -0.2029850051 0.0000000000 OXYGEN 8.0 0.7472119957 -0.3059425244 0.0000000000 CARBON 6.0 0.8896609982 -1.5551458691 0.0000000000 CARBON 6.0 -0.2567493265 -2.4247827657 0.0000000000 CARBON 6.0 -1.8897213388 -1.5892539494 0.0000000000 OXYGEN 8.0 -1.6041820435 -0.3308524120 0.0000000000 HYDROGEN 1.0 1.8778735167 -1.9889569388 0.0000000000 HYDROGEN 1.0 -2.8401181139 -2.0633054255 0.0000000000 HYDROGEN 1.0 -0.1569839210 -3.4920391090 0.0000000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 1 2 2.5162721 1.3315539 2 STRETCH 1 6 1.9497822 1.0317804 3 STRETCH 2 3 2.3759505 1.2572990 4 STRETCH 3 4 2.7191870 1.4389319 5 STRETCH 3 7 2.0394653 1.0792386 6 STRETCH 4 5 3.4663499 1.8343135 7 STRETCH 4 9 2.0256146 1.0719092 8 STRETCH 5 6 2.4384841 1.2903903 9 STRETCH 5 8 2.0070090 1.0620635 10 BEND 1 2 3 1.7617363 100.9400572 11 BEND 1 6 5 1.9181729 109.9032088 12 BEND 2 1 6 2.9399457 168.4464826 13 BEND 2 3 4 2.1062207 120.6775581 14 BEND 2 3 7 2.0979945 120.2062278 15 BEND 3 4 5 2.0196936 115.7199216 16 BEND 3 4 9 2.1265546 121.8426049 17 BEND 4 3 7 2.0789701 119.1162141 18 BEND 4 5 6 1.8206013 104.3127719 19 BEND 4 5 8 2.2059777 126.3932145 20 BEND 5 4 9 2.1369370 122.4374735 21 BEND 6 5 8 2.2566062 129.2940136 22 TORSION 1 2 3 4 0.0000000 0.0000000 23 TORSION 1 6 5 4 0.0000000 0.0000000 24 TORSION 2 1 6 5 0.0000000 0.0000000 25 TORSION 2 3 4 5 0.0000000 0.0000000 26 TORSION 3 2 1 6 0.0000000 0.0000000 27 TORSION 3 4 5 6 0.0000000 0.0000000 28 TORSION 7 3 4 9 0.0000000 0.0000000 29 TORSION 8 5 4 9 0.0000000 0.0000000 30 PLA.BEND 1 2 3 7 0.0000000 0.0000000 31 PLA.BEND 1 6 5 8 0.0000000 0.0000000 32 PLA.BEND 2 3 4 9 0.0000000 0.0000000 33 PLA.BEND 3 4 5 8 0.0000000 0.0000000 34 PLA.BEND 5 4 3 7 0.0000000 0.0000000 35 PLA.BEND 6 5 4 9 0.0000000 0.0000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ HYDROGEN OXYGEN CARBON CARBON 1 HYDROGEN 0.0000000 1.3315539 * 1.9973201 * 2.2452408 * 2 OXYGEN 1.3315539 * 0.0000000 1.2572990 * 2.3446582 * 3 CARBON 1.9973201 * 1.2572990 * 0.0000000 1.4389319 * 4 CARBON 2.2452408 * 2.3446582 * 1.4389319 * 0.0000000 5 CARBON 1.9068771 * 2.9326278 * 2.7795916 * 1.8343135 * 6 OXYGEN 1.0317804 * 2.3515260 * 2.7781554 * 2.4900039 * 7 HYDROGEN 3.0385171 2.0275436 * 1.0792386 * 2.1786599 * 8 HYDROGEN 2.9269983 * 3.9946541 3.7642368 2.6085360 * 9 HYDROGEN 3.3161907 3.3119151 2.2015951 * 1.0719092 * CARBON OXYGEN HYDROGEN HYDROGEN 1 HYDROGEN 1.9068771 * 1.0317804 * 3.0385171 2.9269983 * 2 OXYGEN 2.9326278 * 2.3515260 * 2.0275436 * 3.9946541 3 CARBON 2.7795916 * 2.7781554 * 1.0792386 * 3.7642368 4 CARBON 1.8343135 * 2.4900039 * 2.1786599 * 2.6085360 * 5 CARBON 0.0000000 1.2903903 * 3.7887377 1.0620635 * 6 OXYGEN 1.2903903 * 0.0000000 3.8566853 2.1281286 * 7 HYDROGEN 3.7887377 3.8566853 0.0000000 4.7185774 8 HYDROGEN 1.0620635 * 2.1281286 * 4.7185774 0.0000000 9 HYDROGEN 2.5735132 * 3.4767059 2.5298025 * 3.0398173 HYDROGEN 1 HYDROGEN 3.3161907 2 OXYGEN 3.3119151 3 CARBON 2.2015951 * 4 CARBON 1.0719092 * 5 CARBON 2.5735132 * 6 OXYGEN 3.4767059 7 HYDROGEN 2.5298025 * 8 HYDROGEN 3.0398173 9 HYDROGEN 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.21 , TOTAL = 1570.0 SECONDS ( 26.2 MIN) WALL CLOCK TIME: STEP = 0.21 , TOTAL = 2953.5 SECONDS ( 49.2 MIN) CPU UTILIZATION: STEP = 100.68%, TOTAL = 53.16% CONDITION NUMBER OF OVERLAP MATRIX IS: 3.04930183E+00 ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.49 , TOTAL = 1570.4 SECONDS ( 26.2 MIN) WALL CLOCK TIME: STEP = 0.49 , TOTAL = 2954.0 SECONDS ( 49.2 MIN) CPU UTILIZATION: STEP = 99.82%, TOTAL = 53.16% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.374434035 -265.374434035 0.007217 1.546E-04 1 0.0000 2 -265.374903691 -0.000469657 0.002294 4.976E-05 1 0.0000 3 -265.374951610 -0.000047918 0.001197 5.997E-06 1 0.0000 4 -265.374958981 -0.000007371 0.000235 1.490E-06 1 0.0000 5 -265.374959701 -0.000000720 0.000086 1.861E-06 1 0.0000 6 -265.374959870 -0.000000169 0.000057 6.748E-07 1 0.0000 7 -265.374959898 -0.000000028 0.000027 1.255E-07 1 0.0000 8 -265.374959903 -0.000000005 0.000009 1.995E-08 1 0.0000 9 -265.374959904 -0.000000001 0.000003 8.185E-09 1 0.0000 10 -265.374959904 0.000000000 0.000001 2.992E-09 1 0.0000 11 -265.374959904 0.000000000 0.000000 1.172E-09 1 0.0000 12 -265.374959904 0.000000000 0.000000 1.628E-10 1 0.0000 13 -265.374959904 0.000000000 0.000000 1.957E-11 1 0.0000 14 -265.374959904 0.000000000 0.000000 9.900E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.3749599042 AFTER 14 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 15.28 , TOTAL = 1585.7 SECONDS ( 26.4 MIN) WALL CLOCK TIME: STEP = 27.16 , TOTAL = 2981.1 SECONDS ( 49.7 MIN) CPU UTILIZATION: STEP = 56.26%, TOTAL = 53.19% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.10 , TOTAL = 1585.8 SECONDS ( 26.4 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 2981.4 SECONDS ( 49.7 MIN) CPU UTILIZATION: STEP = 34.67%, TOTAL = 53.19% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.12 , TOTAL = 1585.9 SECONDS ( 26.4 MIN) WALL CLOCK TIME: STEP = 0.32 , TOTAL = 2981.7 SECONDS ( 49.7 MIN) CPU UTILIZATION: STEP = 37.49%, TOTAL = 53.19% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.375060717 -265.375060717 0.000020 6.383E-09 1 0.0000 2 -265.375060720 -0.000000003 0.000007 2.937E-09 1 0.0000 3 -265.375060721 -0.000000001 0.000004 5.594E-10 1 0.0000 4 -265.375060721 0.000000000 0.000001 5.172E-11 1 0.0000 5 -265.375060721 0.000000000 0.000000 2.349E-11 1 0.0000 6 -265.375060721 0.000000000 0.000000 1.492E-12 1 0.0000 7 -265.375060721 0.000000000 0.000000 1.105E-13 1 0.0000 8 -265.375060721 0.000000000 0.000000 3.034E-14 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.3750607208 AFTER 8 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 7.47 , TOTAL = 1593.4 SECONDS ( 26.6 MIN) WALL CLOCK TIME: STEP = 16.79 , TOTAL = 2998.5 SECONDS ( 50.0 MIN) CPU UTILIZATION: STEP = 44.50%, TOTAL = 53.14% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.16 , TOTAL = 1593.6 SECONDS ( 26.6 MIN) WALL CLOCK TIME: STEP = 0.30 , TOTAL = 2998.8 SECONDS ( 50.0 MIN) CPU UTILIZATION: STEP = 53.04%, TOTAL = 53.14% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.17 , TOTAL = 1593.8 SECONDS ( 26.6 MIN) WALL CLOCK TIME: STEP = 0.35 , TOTAL = 2999.2 SECONDS ( 50.0 MIN) CPU UTILIZATION: STEP = 48.67%, TOTAL = 53.14% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.375161390 -265.375161390 0.000020 6.393E-09 1 0.0000 2 -265.375161394 -0.000000003 0.000007 2.942E-09 1 0.0000 3 -265.375161395 -0.000000001 0.000004 5.596E-10 1 0.0000 4 -265.375161395 0.000000000 0.000001 5.239E-11 1 0.0000 5 -265.375161395 0.000000000 0.000000 2.379E-11 1 0.0000 6 -265.375161395 0.000000000 0.000000 1.506E-12 1 0.0000 7 -265.375161395 0.000000000 0.000000 1.100E-13 1 0.0000 8 -265.375161395 0.000000000 0.000000 3.017E-14 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.3751613947 AFTER 8 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 8.20 , TOTAL = 1601.9 SECONDS ( 26.7 MIN) WALL CLOCK TIME: STEP = 16.02 , TOTAL = 3015.2 SECONDS ( 50.3 MIN) CPU UTILIZATION: STEP = 51.18%, TOTAL = 53.13% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.19 , TOTAL = 1602.1 SECONDS ( 26.7 MIN) WALL CLOCK TIME: STEP = 0.37 , TOTAL = 3015.6 SECONDS ( 50.3 MIN) CPU UTILIZATION: STEP = 51.84%, TOTAL = 53.13% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.18 , TOTAL = 1602.3 SECONDS ( 26.7 MIN) WALL CLOCK TIME: STEP = 0.34 , TOTAL = 3015.9 SECONDS ( 50.3 MIN) CPU UTILIZATION: STEP = 53.56%, TOTAL = 53.13% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.374948025 -265.374948025 0.000045 1.603E-08 1 0.0000 2 -265.374948045 -0.000000020 0.000019 6.866E-09 1 0.0000 3 -265.374948048 -0.000000004 0.000008 9.169E-10 1 0.0000 4 -265.374948049 -0.000000001 0.000004 2.312E-10 1 0.0000 5 -265.374948049 0.000000000 0.000001 2.041E-10 1 0.0000 6 -265.374948049 0.000000000 0.000000 2.129E-11 1 0.0000 7 -265.374948049 0.000000000 0.000000 5.483E-12 1 0.0000 8 -265.374948049 0.000000000 0.000000 1.028E-12 1 0.0000 9 -265.374948049 0.000000000 0.000000 9.265E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.3749480490 AFTER 9 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 8.74 , TOTAL = 1611.1 SECONDS ( 26.9 MIN) WALL CLOCK TIME: STEP = 17.34 , TOTAL = 3033.2 SECONDS ( 50.6 MIN) CPU UTILIZATION: STEP = 50.41%, TOTAL = 53.11% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.28 , TOTAL = 1611.3 SECONDS ( 26.9 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 3033.5 SECONDS ( 50.6 MIN) CPU UTILIZATION: STEP = 96.35%, TOTAL = 53.12% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.33 , TOTAL = 1611.7 SECONDS ( 26.9 MIN) WALL CLOCK TIME: STEP = 0.32 , TOTAL = 3033.8 SECONDS ( 50.6 MIN) CPU UTILIZATION: STEP = 103.11%, TOTAL = 53.12% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.374936178 -265.374936178 0.000015 9.361E-09 1 0.0000 2 -265.374936181 -0.000000002 0.000006 5.532E-09 1 0.0000 3 -265.374936181 0.000000000 0.000003 5.475E-10 1 0.0000 4 -265.374936181 0.000000000 0.000001 3.171E-10 1 0.0000 5 -265.374936181 0.000000000 0.000000 3.070E-10 1 0.0000 6 -265.374936181 0.000000000 0.000000 3.863E-11 1 0.0000 7 -265.374936181 0.000000000 0.000000 7.040E-12 1 0.0000 8 -265.374936181 0.000000000 0.000000 1.076E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.3749361809 AFTER 8 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 6.15 , TOTAL = 1617.8 SECONDS ( 27.0 MIN) WALL CLOCK TIME: STEP = 16.58 , TOTAL = 3050.4 SECONDS ( 50.8 MIN) CPU UTILIZATION: STEP = 37.09%, TOTAL = 53.04% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.10 , TOTAL = 1617.9 SECONDS ( 27.0 MIN) WALL CLOCK TIME: STEP = 0.28 , TOTAL = 3050.7 SECONDS ( 50.8 MIN) CPU UTILIZATION: STEP = 35.26%, TOTAL = 53.03% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.11 , TOTAL = 1618.0 SECONDS ( 27.0 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 3051.0 SECONDS ( 50.8 MIN) CPU UTILIZATION: STEP = 38.17%, TOTAL = 53.03% Norm(a2) = 0.2643764441 Norm(b2) = 0.1397101491 Norm(a1) = 0.2589439445 Norm(b1) = 0.1299815743 Alpha(a2,b2) = 0.9630972125 Alpha(a1,b1) = 0.9649652031 Alpha(a1,a2) = 0.9995831658 Alpha(b1,b2) = 0.9984176841 Alpha(a1,b2) = 0.9641721199 Alpha(a2,b1) = 0.9628731848 Lambda 1 = 7.8721577328 Lambda 2 = 3.7665004265 Lambda sc = 4.1502820209 Lambda = 3.0000000000 DELTA ENERGY IS 0.118718802644 NSERCH= 29 ENERGY= -265.0939614 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 HYDROGEN 1.0 -0.0091579 -0.0167763 0.0000000 2 OXYGEN 8.0 -0.0285650 -0.0211384 0.0000000 3 CARBON 6.0 -0.0173768 0.0273887 0.0000000 4 CARBON 6.0 -0.1286213 0.0465546 0.0000000 5 CARBON 6.0 0.1663823 -0.0591810 0.0000000 6 OXYGEN 8.0 0.0219934 0.0182281 0.0000000 7 HYDROGEN 1.0 0.0009286 0.0029591 0.0000000 8 HYDROGEN 1.0 -0.0037558 0.0015331 0.0000000 9 HYDROGEN 1.0 -0.0018276 0.0004322 0.0000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 SYM.CRD. 2.0442150 -0.0623482 2 SYM.CRD. -0.0875777 -0.0493513 3 SYM.CRD. 0.5134913 -0.0367028 4 SYM.CRD. 0.4271860 -0.0142326 5 SYM.CRD. -2.9422731 0.0676286 6 SYM.CRD. -1.3347468 0.0315688 7 SYM.CRD. 0.0000000 0.0000000 8 SYM.CRD. 0.0000000 0.0000000 9 SYM.CRD. -0.8209471 0.0371964 10 SYM.CRD. -0.2399359 -0.0249831 11 SYM.CRD. 0.0000000 0.0000000 12 SYM.CRD. 0.0236264 0.0330100 13 SYM.CRD. 0.3073512 -0.0097140 14 SYM.CRD. 0.1852667 0.0244864 15 SYM.CRD. -0.0244018 0.0521626 16 SYM.CRD. -0.0532922 -0.0436507 17 SYM.CRD. 0.3058495 -0.0450813 18 SYM.CRD. 0.0000000 0.0000000 19 SYM.CRD. 0.2109947 -0.0616581 20 SYM.CRD. 0.0000000 0.0000000 21 SYM.CRD. 0.0000000 0.0000000 MAXIMUM GRADIENT = 0.0676286 RMS GRADIENT = 0.0363150 HESSIAN UPDATED USING THE BFGS FORMULA RADIUS OF STEP TAKEN= 0.08946 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00013808 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 5 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 6 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00109615 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.01578599 TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.07 , TOTAL = 1618.1 SECONDS ( 27.0 MIN) WALL CLOCK TIME: STEP = 0.22 , TOTAL = 3051.2 SECONDS ( 50.9 MIN) CPU UTILIZATION: STEP = 31.18%, TOTAL = 53.03% NSERCH= 30 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -0.5855833646 -0.2146247786 0.0000000000 OXYGEN 8.0 0.7592767808 -0.3029442853 0.0000000000 CARBON 6.0 0.8954857488 -1.5503732808 0.0000000000 CARBON 6.0 -0.2476927006 -2.4304483692 0.0000000000 CARBON 6.0 -1.9172178025 -1.5863232629 0.0000000000 OXYGEN 8.0 -1.6054608437 -0.3351434251 0.0000000000 HYDROGEN 1.0 1.8822498502 -1.9895593204 0.0000000000 HYDROGEN 1.0 -2.8729523923 -2.0498249198 0.0000000000 HYDROGEN 1.0 -0.1442738531 -3.4970224084 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -0.5855833646 -0.2146247786 0.0000000000 OXYGEN 8.0 0.7592767808 -0.3029442853 0.0000000000 CARBON 6.0 0.8954857488 -1.5503732808 0.0000000000 CARBON 6.0 -0.2476927006 -2.4304483692 0.0000000000 CARBON 6.0 -1.9172178025 -1.5863232629 0.0000000000 OXYGEN 8.0 -1.6054608437 -0.3351434251 0.0000000000 HYDROGEN 1.0 1.8822498502 -1.9895593204 0.0000000000 HYDROGEN 1.0 -2.8729523923 -2.0498249198 0.0000000000 HYDROGEN 1.0 -0.1442738531 -3.4970224084 0.0000000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 1 2 2.5468916 1.3477571 2 STRETCH 1 6 1.9406987 1.0269736 3 STRETCH 2 3 2.3713102 1.2548434 4 STRETCH 3 4 2.7263115 1.4427020 5 STRETCH 3 7 2.0410683 1.0800869 6 STRETCH 4 5 3.5352835 1.8707916 7 STRETCH 4 9 2.0249855 1.0715762 8 STRETCH 5 6 2.4366794 1.2894353 9 STRETCH 5 8 2.0072612 1.0621970 10 BEND 1 2 3 1.7451349 99.9888662 11 BEND 1 6 5 1.9326183 110.7308703 12 BEND 2 1 6 2.9583907 169.5033002 13 BEND 2 3 4 2.1181195 121.3593095 14 BEND 2 3 7 2.0983097 120.2242875 15 BEND 3 4 5 2.0173847 115.5876291 16 BEND 3 4 9 2.1302190 122.0525580 17 BEND 4 3 7 2.0667561 118.4164030 18 BEND 4 5 6 1.7947225 102.8300248 19 BEND 4 5 8 2.2219181 127.3065302 20 BEND 5 4 9 2.1355816 122.3598129 21 BEND 6 5 8 2.2665447 129.8634450 22 TORSION 1 2 3 4 0.0000000 0.0000000 23 TORSION 1 6 5 4 0.0000000 0.0000000 24 TORSION 2 1 6 5 0.0000000 0.0000000 25 TORSION 2 3 4 5 0.0000000 0.0000009 26 TORSION 3 2 1 6 0.0000000 0.0000000 27 TORSION 3 4 5 6 0.0000000 0.0000009 28 TORSION 7 3 4 9 0.0000000 0.0000000 29 TORSION 8 5 4 9 0.0000000 0.0000000 30 PLA.BEND 1 2 3 7 0.0000000 0.0000000 31 PLA.BEND 1 6 5 8 0.0000000 0.0000000 32 PLA.BEND 2 3 4 9 0.0000000 0.0000000 33 PLA.BEND 3 4 5 8 0.0000000 0.0000000 34 PLA.BEND 5 4 3 7 0.0000000 0.0000000 35 PLA.BEND 6 5 4 9 0.0000000 0.0000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ HYDROGEN OXYGEN CARBON CARBON 1 HYDROGEN 0.0000000 1.3477571 * 1.9944397 * 2.2414380 * 2 OXYGEN 1.3477571 * 0.0000000 1.2548434 * 2.3537759 * 3 CARBON 1.9944397 * 1.2548434 * 0.0000000 1.4427020 * 4 CARBON 2.2414380 * 2.3537759 * 1.4427020 * 0.0000000 5 CARBON 1.9117550 * 2.9682798 * 2.8129333 * 1.8707916 * 6 OXYGEN 1.0269736 * 2.3649568 * 2.7805606 * 2.4967653 * 7 HYDROGEN 3.0398344 2.0262623 * 1.0800869 * 2.1750950 * 8 HYDROGEN 2.9325785 * 4.0304690 3.8013916 2.6527086 * 9 HYDROGEN 3.3119312 3.3194184 2.2069306 * 1.0715762 * CARBON OXYGEN HYDROGEN HYDROGEN 1 HYDROGEN 1.9117550 * 1.0269736 * 3.0398344 2.9325785 * 2 OXYGEN 2.9682798 * 2.3649568 * 2.0262623 * 4.0304690 3 CARBON 2.8129333 * 2.7805606 * 1.0800869 * 3.8013916 4 CARBON 1.8707916 * 2.4967653 * 2.1750950 * 2.6527086 * 5 CARBON 0.0000000 1.2894353 * 3.8208054 1.0621970 * 6 OXYGEN 1.2894353 * 0.0000000 3.8602096 2.1322916 * 7 HYDROGEN 3.8208054 3.8602096 0.0000000 4.7555841 8 HYDROGEN 1.0621970 * 2.1322916 * 4.7555841 0.0000000 9 HYDROGEN 2.6065497 * 3.4831805 2.5257164 * 3.0886999 HYDROGEN 1 HYDROGEN 3.3119312 2 OXYGEN 3.3194184 3 CARBON 2.2069306 * 4 CARBON 1.0715762 * 5 CARBON 2.6065497 * 6 OXYGEN 3.4831805 7 HYDROGEN 2.5257164 * 8 HYDROGEN 3.0886999 9 HYDROGEN 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.07 , TOTAL = 1618.2 SECONDS ( 27.0 MIN) WALL CLOCK TIME: STEP = 0.21 , TOTAL = 3051.4 SECONDS ( 50.9 MIN) CPU UTILIZATION: STEP = 33.56%, TOTAL = 53.03% CONDITION NUMBER OF OVERLAP MATRIX IS: 3.02948475E+00 ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.15 , TOTAL = 1618.3 SECONDS ( 27.0 MIN) WALL CLOCK TIME: STEP = 0.46 , TOTAL = 3051.9 SECONDS ( 50.9 MIN) CPU UTILIZATION: STEP = 32.41%, TOTAL = 53.03% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.364556818 -265.364556818 0.006144 1.408E-04 1 0.0000 2 -265.364999725 -0.000442907 0.001871 4.478E-05 1 0.0000 3 -265.365045401 -0.000045676 0.001043 5.378E-06 1 0.0000 4 -265.365050475 -0.000005074 0.000295 1.130E-06 1 0.0000 5 -265.365051194 -0.000000719 0.000068 1.247E-06 1 0.0000 6 -265.365051304 -0.000000111 0.000048 7.286E-07 1 0.0000 7 -265.365051328 -0.000000023 0.000024 1.292E-07 1 0.0000 8 -265.365051332 -0.000000004 0.000008 2.335E-08 1 0.0000 9 -265.365051333 -0.000000001 0.000002 7.313E-09 1 0.0000 10 -265.365051333 0.000000000 0.000001 2.102E-09 1 0.0000 11 -265.365051333 0.000000000 0.000000 9.853E-10 1 0.0000 12 -265.365051333 0.000000000 0.000000 1.538E-10 1 0.0000 13 -265.365051333 0.000000000 0.000000 2.511E-11 1 0.0000 14 -265.365051333 0.000000000 0.000000 9.484E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.3650513329 AFTER 14 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 13.60 , TOTAL = 1631.9 SECONDS ( 27.2 MIN) WALL CLOCK TIME: STEP = 27.91 , TOTAL = 3079.8 SECONDS ( 51.3 MIN) CPU UTILIZATION: STEP = 48.73%, TOTAL = 52.99% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.29 , TOTAL = 1632.2 SECONDS ( 27.2 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 3080.1 SECONDS ( 51.3 MIN) CPU UTILIZATION: STEP = 101.15%, TOTAL = 52.99% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.33 , TOTAL = 1632.5 SECONDS ( 27.2 MIN) WALL CLOCK TIME: STEP = 0.33 , TOTAL = 3080.4 SECONDS ( 51.3 MIN) CPU UTILIZATION: STEP = 100.90%, TOTAL = 53.00% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.365149899 -265.365149899 0.000021 6.335E-09 1 0.0000 2 -265.365149902 -0.000000003 0.000008 3.148E-09 1 0.0000 3 -265.365149903 -0.000000001 0.000004 6.188E-10 1 0.0000 4 -265.365149903 0.000000000 0.000001 6.076E-11 1 0.0000 5 -265.365149903 0.000000000 0.000001 2.591E-11 1 0.0000 6 -265.365149903 0.000000000 0.000000 1.641E-12 1 0.0000 7 -265.365149903 0.000000000 0.000000 1.609E-13 1 0.0000 8 -265.365149903 0.000000000 0.000000 4.648E-14 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.3651499033 AFTER 8 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 7.45 , TOTAL = 1640.0 SECONDS ( 27.3 MIN) WALL CLOCK TIME: STEP = 16.39 , TOTAL = 3096.8 SECONDS ( 51.6 MIN) CPU UTILIZATION: STEP = 45.45%, TOTAL = 52.96% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.15 , TOTAL = 1640.1 SECONDS ( 27.3 MIN) WALL CLOCK TIME: STEP = 0.30 , TOTAL = 3097.1 SECONDS ( 51.6 MIN) CPU UTILIZATION: STEP = 50.43%, TOTAL = 52.96% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.16 , TOTAL = 1640.3 SECONDS ( 27.3 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 3097.4 SECONDS ( 51.6 MIN) CPU UTILIZATION: STEP = 55.16%, TOTAL = 52.96% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.365248330 -265.365248330 0.000021 6.333E-09 1 0.0000 2 -265.365248334 -0.000000003 0.000008 3.147E-09 1 0.0000 3 -265.365248334 -0.000000001 0.000004 6.166E-10 1 0.0000 4 -265.365248335 0.000000000 0.000001 6.126E-11 1 0.0000 5 -265.365248335 0.000000000 0.000001 2.607E-11 1 0.0000 6 -265.365248335 0.000000000 0.000000 1.639E-12 1 0.0000 7 -265.365248335 0.000000000 0.000000 1.591E-13 1 0.0000 8 -265.365248335 0.000000000 0.000000 4.559E-14 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.3652483347 AFTER 8 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 8.17 , TOTAL = 1648.5 SECONDS ( 27.5 MIN) WALL CLOCK TIME: STEP = 15.74 , TOTAL = 3113.1 SECONDS ( 51.9 MIN) CPU UTILIZATION: STEP = 51.90%, TOTAL = 52.95% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.28 , TOTAL = 1648.8 SECONDS ( 27.5 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 3113.4 SECONDS ( 51.9 MIN) CPU UTILIZATION: STEP = 97.01%, TOTAL = 52.96% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.34 , TOTAL = 1649.1 SECONDS ( 27.5 MIN) WALL CLOCK TIME: STEP = 0.32 , TOTAL = 3113.7 SECONDS ( 51.9 MIN) CPU UTILIZATION: STEP = 106.23%, TOTAL = 52.96% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.365036495 -265.365036495 0.000050 1.615E-08 1 0.0000 2 -265.365036516 -0.000000021 0.000019 7.307E-09 1 0.0000 3 -265.365036520 -0.000000004 0.000009 1.136E-09 1 0.0000 4 -265.365036521 -0.000000001 0.000004 3.070E-10 1 0.0000 5 -265.365036521 0.000000000 0.000002 2.564E-10 1 0.0000 6 -265.365036521 0.000000000 0.000001 2.823E-11 1 0.0000 7 -265.365036521 0.000000000 0.000000 8.170E-12 1 0.0000 8 -265.365036521 0.000000000 0.000000 1.420E-12 1 0.0000 9 -265.365036521 0.000000000 0.000000 1.411E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.3650365213 AFTER 9 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 11.11 , TOTAL = 1660.2 SECONDS ( 27.7 MIN) WALL CLOCK TIME: STEP = 18.19 , TOTAL = 3131.9 SECONDS ( 52.2 MIN) CPU UTILIZATION: STEP = 61.09%, TOTAL = 53.01% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.15 , TOTAL = 1660.3 SECONDS ( 27.7 MIN) WALL CLOCK TIME: STEP = 0.30 , TOTAL = 3132.2 SECONDS ( 52.2 MIN) CPU UTILIZATION: STEP = 49.73%, TOTAL = 53.01% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.20 , TOTAL = 1660.5 SECONDS ( 27.7 MIN) WALL CLOCK TIME: STEP = 0.38 , TOTAL = 3132.6 SECONDS ( 52.2 MIN) CPU UTILIZATION: STEP = 52.62%, TOTAL = 53.01% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.365021690 -265.365021690 0.000013 9.391E-09 1 0.0000 2 -265.365021692 -0.000000002 0.000006 5.482E-09 1 0.0000 3 -265.365021693 0.000000000 0.000003 6.701E-10 1 0.0000 4 -265.365021693 0.000000000 0.000001 3.659E-10 1 0.0000 5 -265.365021693 0.000000000 0.000000 3.163E-10 1 0.0000 6 -265.365021693 0.000000000 0.000000 3.797E-11 1 0.0000 7 -265.365021693 0.000000000 0.000000 6.995E-12 1 0.0000 8 -265.365021693 0.000000000 0.000000 1.221E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.3650216927 AFTER 8 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 7.03 , TOTAL = 1667.6 SECONDS ( 27.8 MIN) WALL CLOCK TIME: STEP = 17.26 , TOTAL = 3149.9 SECONDS ( 52.5 MIN) CPU UTILIZATION: STEP = 40.72%, TOTAL = 52.94% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.17 , TOTAL = 1667.8 SECONDS ( 27.8 MIN) WALL CLOCK TIME: STEP = 0.33 , TOTAL = 3150.2 SECONDS ( 52.5 MIN) CPU UTILIZATION: STEP = 51.42%, TOTAL = 52.94% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.16 , TOTAL = 1667.9 SECONDS ( 27.8 MIN) WALL CLOCK TIME: STEP = 0.30 , TOTAL = 3150.5 SECONDS ( 52.5 MIN) CPU UTILIZATION: STEP = 53.32%, TOTAL = 52.94% Norm(a2) = 0.2674930941 Norm(b2) = 0.1474930625 Norm(a1) = 0.2643764441 Norm(b1) = 0.1397101491 Alpha(a2,b2) = 0.9626444675 Alpha(a1,b1) = 0.9630972125 Alpha(a1,a2) = 0.9994741905 Alpha(b1,b2) = 0.9985711852 Alpha(a1,b2) = 0.9641673490 Alpha(a2,b1) = 0.9601573863 Lambda 1 = 7.8732223661 Lambda 2 = 3.8991561825 Lambda sc = 4.4463598036 Lambda = 3.0000000000 DELTA ENERGY IS 0.111782425260 NSERCH= 30 ENERGY= -265.1053328 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 HYDROGEN 1.0 -0.0159363 -0.0170107 0.0000000 2 OXYGEN 8.0 -0.0243653 -0.0246986 0.0000000 3 CARBON 6.0 -0.0075258 0.0340102 0.0000000 4 CARBON 6.0 -0.1274862 0.0393891 0.0000000 5 CARBON 6.0 0.1501390 -0.0642821 0.0000000 6 OXYGEN 8.0 0.0281999 0.0282318 0.0000000 7 HYDROGEN 1.0 0.0008562 0.0029740 0.0000000 8 HYDROGEN 1.0 -0.0026571 0.0009161 0.0000000 9 HYDROGEN 1.0 -0.0012244 0.0004703 0.0000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 SYM.CRD. 2.0634998 -0.0544516 2 SYM.CRD. -0.0732294 -0.0484393 3 SYM.CRD. 0.5210813 -0.0317107 4 SYM.CRD. 0.4364897 -0.0127804 5 SYM.CRD. -2.9515750 0.0613512 6 SYM.CRD. -1.3379550 0.0226384 7 SYM.CRD. 0.0000000 0.0000000 8 SYM.CRD. 0.0000000 0.0000000 9 SYM.CRD. -0.8340081 0.0351662 10 SYM.CRD. -0.2439646 -0.0245403 11 SYM.CRD. 0.0000000 0.0000000 12 SYM.CRD. 0.0165859 0.0311166 13 SYM.CRD. 0.3111954 -0.0054823 14 SYM.CRD. 0.1953085 0.0285369 15 SYM.CRD. -0.0248120 0.0568391 16 SYM.CRD. -0.0424227 -0.0347185 17 SYM.CRD. 0.3217288 -0.0442632 18 SYM.CRD. 0.0000000 0.0000000 19 SYM.CRD. 0.2374536 -0.0592664 20 SYM.CRD. 0.0000000 0.0000000 21 SYM.CRD. 0.0000000 0.0000000 MAXIMUM GRADIENT = 0.0613512 RMS GRADIENT = 0.0340280 HESSIAN UPDATED USING THE BFGS FORMULA RADIUS OF STEP TAKEN= 0.08893 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00013912 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 5 IS 0.00000004 THE ROOT MEAN SQUARE ERROR IN ITERATION 6 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 7 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 8 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 9 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 10 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 11 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 12 IS 0.00000004 THE ROOT MEAN SQUARE ERROR IN ITERATION 13 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 14 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 15 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 16 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 17 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 18 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00077044 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.01098580 TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.35 , TOTAL = 1668.3 SECONDS ( 27.8 MIN) WALL CLOCK TIME: STEP = 0.70 , TOTAL = 3151.2 SECONDS ( 52.5 MIN) CPU UTILIZATION: STEP = 49.99%, TOTAL = 52.94% NSERCH= 31 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -0.5890095486 -0.2251562203 0.0000000000 OXYGEN 8.0 0.7715763215 -0.2995550789 0.0000000000 CARBON 6.0 0.9016900518 -1.5454897971 0.0000000000 CARBON 6.0 -0.2387964753 -2.4363432653 0.0000000000 CARBON 6.0 -1.9449065338 -1.5828045617 0.0000000000 OXYGEN 8.0 -1.6069459181 -0.3403697070 0.0000000000 HYDROGEN 1.0 1.8867923582 -1.9904684888 0.0000000000 HYDROGEN 1.0 -2.9070200959 -2.0337413212 0.0000000000 HYDROGEN 1.0 -0.1330702745 -3.5023635430 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -0.5890095486 -0.2251562203 0.0000000000 OXYGEN 8.0 0.7715763215 -0.2995550789 0.0000000000 CARBON 6.0 0.9016900518 -1.5454897971 0.0000000000 CARBON 6.0 -0.2387964753 -2.4363432653 0.0000000000 CARBON 6.0 -1.9449065338 -1.5828045617 0.0000000000 OXYGEN 8.0 -1.6069459181 -0.3403697070 0.0000000000 HYDROGEN 1.0 1.8867923582 -1.9904684888 0.0000000000 HYDROGEN 1.0 -2.9070200959 -2.0337413212 0.0000000000 HYDROGEN 1.0 -0.1330702745 -3.5023635430 0.0000000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 1 2 2.5749755 1.3626185 2 STRETCH 1 6 1.9359029 1.0244357 3 STRETCH 2 3 2.3672791 1.2527102 4 STRETCH 3 4 2.7347733 1.4471798 5 STRETCH 3 7 2.0426816 1.0809406 6 STRETCH 4 5 3.6050404 1.9077054 7 STRETCH 4 9 2.0243696 1.0712503 8 STRETCH 5 6 2.4331730 1.2875798 9 STRETCH 5 8 2.0079230 1.0625472 10 BEND 1 2 3 1.7294769 99.0917249 11 BEND 1 6 5 1.9490888 111.6745637 12 BEND 2 1 6 2.9742618 170.4126490 13 BEND 2 3 4 2.1298633 122.0321782 14 BEND 2 3 7 2.0991233 120.2709030 15 BEND 3 4 5 2.0145978 115.4279541 16 BEND 3 4 9 2.1350616 122.3300197 17 BEND 4 3 7 2.0541988 117.6969188 18 BEND 4 5 6 1.7690820 101.3609302 19 BEND 4 5 8 2.2394277 128.3097562 20 BEND 5 4 9 2.1335258 122.2420262 21 BEND 6 5 8 2.2746756 130.3293137 22 TORSION 1 2 3 4 0.0000000 0.0000000 23 TORSION 1 6 5 4 0.0000000 0.0000000 24 TORSION 2 1 6 5 0.0000000 0.0000000 25 TORSION 2 3 4 5 0.0000000 0.0000000 26 TORSION 3 2 1 6 0.0000000 0.0000000 27 TORSION 3 4 5 6 0.0000000 0.0000015 28 TORSION 7 3 4 9 0.0000000 0.0000000 29 TORSION 8 5 4 9 0.0000000 0.0000000 30 PLA.BEND 1 2 3 7 0.0000000 0.0000000 31 PLA.BEND 1 6 5 8 0.0000000 0.0000000 32 PLA.BEND 2 3 4 9 0.0000000 0.0000000 33 PLA.BEND 3 4 5 8 0.0000000 0.0000000 34 PLA.BEND 5 4 3 7 0.0000000 0.0000000 35 PLA.BEND 6 5 4 9 0.0000000 0.0000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ HYDROGEN OXYGEN CARBON CARBON 1 HYDROGEN 0.0000000 1.3626185 * 1.9913478 * 2.2387491 * 2 OXYGEN 1.3626185 * 0.0000000 1.2527102 * 2.3636237 * 3 CARBON 1.9913478 * 1.2527102 * 0.0000000 1.4471798 * 4 CARBON 2.2387491 * 2.3636237 * 1.4471798 * 0.0000000 5 CARBON 1.9187667 * 3.0043316 2.8468411 * 1.9077054 * 6 OXYGEN 1.0244357 * 2.3788724 * 2.7830862 * 2.5029858 * 7 HYDROGEN 3.0407109 2.0255604 * 1.0809406 * 2.1718500 * 8 HYDROGEN 2.9400940 * 4.0668752 3.8398779 2.6984265 * 9 HYDROGEN 3.3087714 3.3281177 2.2136133 * 1.0712503 * CARBON OXYGEN HYDROGEN HYDROGEN 1 HYDROGEN 1.9187667 * 1.0244357 * 3.0407109 2.9400940 * 2 OXYGEN 3.0043316 2.3788724 * 2.0255604 * 4.0668752 3 CARBON 2.8468411 * 2.7830862 * 1.0809406 * 3.8398779 4 CARBON 1.9077054 * 2.5029858 * 2.1718500 * 2.6984265 * 5 CARBON 0.0000000 1.2875798 * 3.8533241 1.0625472 * 6 OXYGEN 1.2875798 * 0.0000000 3.8638107 2.1348771 * 7 HYDROGEN 3.8533241 3.8638107 0.0000000 4.7940078 8 HYDROGEN 1.0625472 * 2.1348771 * 4.7940078 0.0000000 9 HYDROGEN 2.6395942 * 3.4886264 2.5230283 * 3.1387336 HYDROGEN 1 HYDROGEN 3.3087714 2 OXYGEN 3.3281177 3 CARBON 2.2136133 * 4 CARBON 1.0712503 * 5 CARBON 2.6395942 * 6 OXYGEN 3.4886264 7 HYDROGEN 2.5230283 * 8 HYDROGEN 3.1387336 9 HYDROGEN 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.12 , TOTAL = 1668.4 SECONDS ( 27.8 MIN) WALL CLOCK TIME: STEP = 0.24 , TOTAL = 3151.4 SECONDS ( 52.5 MIN) CPU UTILIZATION: STEP = 50.67%, TOTAL = 52.94% CONDITION NUMBER OF OVERLAP MATRIX IS: 3.00917825E+00 ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.26 , TOTAL = 1668.6 SECONDS ( 27.8 MIN) WALL CLOCK TIME: STEP = 0.51 , TOTAL = 3151.9 SECONDS ( 52.5 MIN) CPU UTILIZATION: STEP = 51.09%, TOTAL = 52.94% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.354361985 -265.354361985 0.005671 1.342E-04 1 0.0000 2 -265.354793155 -0.000431170 0.001756 4.280E-05 1 0.0000 3 -265.354838852 -0.000045697 0.000893 4.950E-06 1 0.0000 4 -265.354842490 -0.000003638 0.000357 9.703E-07 1 0.0000 5 -265.354843234 -0.000000744 0.000057 1.031E-06 1 0.0000 6 -265.354843322 -0.000000089 0.000037 6.289E-07 1 0.0000 7 -265.354843341 -0.000000018 0.000021 1.337E-07 1 0.0000 8 -265.354843345 -0.000000004 0.000008 2.471E-08 1 0.0000 9 -265.354843346 -0.000000001 0.000002 5.924E-09 1 0.0000 10 -265.354843346 0.000000000 0.000001 1.539E-09 1 0.0000 11 -265.354843346 0.000000000 0.000000 6.893E-10 1 0.0000 12 -265.354843346 0.000000000 0.000000 1.534E-10 1 0.0000 13 -265.354843346 0.000000000 0.000000 3.085E-11 1 0.0000 14 -265.354843346 0.000000000 0.000000 1.300E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.3548433456 AFTER 14 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 13.23 , TOTAL = 1681.9 SECONDS ( 28.0 MIN) WALL CLOCK TIME: STEP = 28.84 , TOTAL = 3180.8 SECONDS ( 53.0 MIN) CPU UTILIZATION: STEP = 45.87%, TOTAL = 52.88% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.11 , TOTAL = 1682.0 SECONDS ( 28.0 MIN) WALL CLOCK TIME: STEP = 0.31 , TOTAL = 3181.1 SECONDS ( 53.0 MIN) CPU UTILIZATION: STEP = 35.54%, TOTAL = 52.87% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.11 , TOTAL = 1682.1 SECONDS ( 28.0 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 3181.4 SECONDS ( 53.0 MIN) CPU UTILIZATION: STEP = 38.19%, TOTAL = 52.87% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.354939687 -265.354939687 0.000022 6.272E-09 1 0.0000 2 -265.354939691 -0.000000004 0.000009 3.359E-09 1 0.0000 3 -265.354939692 -0.000000001 0.000004 6.869E-10 1 0.0000 4 -265.354939692 0.000000000 0.000001 7.046E-11 1 0.0000 5 -265.354939692 0.000000000 0.000001 2.896E-11 1 0.0000 6 -265.354939692 0.000000000 0.000000 2.016E-12 1 0.0000 7 -265.354939692 0.000000000 0.000000 2.726E-13 1 0.0000 8 -265.354939692 0.000000000 0.000000 8.403E-14 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.3549396919 AFTER 8 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 10.48 , TOTAL = 1692.6 SECONDS ( 28.2 MIN) WALL CLOCK TIME: STEP = 22.39 , TOTAL = 3203.8 SECONDS ( 53.4 MIN) CPU UTILIZATION: STEP = 46.82%, TOTAL = 52.83% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.16 , TOTAL = 1692.7 SECONDS ( 28.2 MIN) WALL CLOCK TIME: STEP = 0.32 , TOTAL = 3204.1 SECONDS ( 53.4 MIN) CPU UTILIZATION: STEP = 50.69%, TOTAL = 52.83% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.15 , TOTAL = 1692.9 SECONDS ( 28.2 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 3204.4 SECONDS ( 53.4 MIN) CPU UTILIZATION: STEP = 52.06%, TOTAL = 52.83% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.355035898 -265.355035898 0.000022 6.264E-09 1 0.0000 2 -265.355035902 -0.000000004 0.000009 3.355E-09 1 0.0000 3 -265.355035903 -0.000000001 0.000004 6.835E-10 1 0.0000 4 -265.355035903 0.000000000 0.000001 7.097E-11 1 0.0000 5 -265.355035903 0.000000000 0.000001 2.909E-11 1 0.0000 6 -265.355035903 0.000000000 0.000000 2.014E-12 1 0.0000 7 -265.355035903 0.000000000 0.000000 2.721E-13 1 0.0000 8 -265.355035903 0.000000000 0.000000 8.364E-14 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.3550359027 AFTER 8 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 9.23 , TOTAL = 1702.1 SECONDS ( 28.4 MIN) WALL CLOCK TIME: STEP = 16.89 , TOTAL = 3221.3 SECONDS ( 53.7 MIN) CPU UTILIZATION: STEP = 54.65%, TOTAL = 52.84% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.31 , TOTAL = 1702.4 SECONDS ( 28.4 MIN) WALL CLOCK TIME: STEP = 0.31 , TOTAL = 3221.6 SECONDS ( 53.7 MIN) CPU UTILIZATION: STEP = 99.20%, TOTAL = 52.84% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.30 , TOTAL = 1702.7 SECONDS ( 28.4 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 3221.9 SECONDS ( 53.7 MIN) CPU UTILIZATION: STEP = 104.14%, TOTAL = 52.85% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.354825644 -265.354825644 0.000054 1.643E-08 1 0.0000 2 -265.354825666 -0.000000022 0.000022 7.867E-09 1 0.0000 3 -265.354825671 -0.000000004 0.000009 1.418E-09 1 0.0000 4 -265.354825672 -0.000000001 0.000005 3.919E-10 1 0.0000 5 -265.354825672 0.000000000 0.000002 3.069E-10 1 0.0000 6 -265.354825672 0.000000000 0.000001 3.745E-11 1 0.0000 7 -265.354825672 0.000000000 0.000000 1.180E-11 1 0.0000 8 -265.354825672 0.000000000 0.000000 1.986E-12 1 0.0000 9 -265.354825672 0.000000000 0.000000 2.107E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.3548256718 AFTER 9 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 9.99 , TOTAL = 1712.7 SECONDS ( 28.5 MIN) WALL CLOCK TIME: STEP = 17.19 , TOTAL = 3239.1 SECONDS ( 54.0 MIN) CPU UTILIZATION: STEP = 58.12%, TOTAL = 52.88% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.31 , TOTAL = 1713.0 SECONDS ( 28.6 MIN) WALL CLOCK TIME: STEP = 0.31 , TOTAL = 3239.4 SECONDS ( 54.0 MIN) CPU UTILIZATION: STEP = 98.98%, TOTAL = 52.88% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.32 , TOTAL = 1713.3 SECONDS ( 28.6 MIN) WALL CLOCK TIME: STEP = 0.31 , TOTAL = 3239.7 SECONDS ( 54.0 MIN) CPU UTILIZATION: STEP = 104.88%, TOTAL = 52.89% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.354807974 -265.354807974 0.000012 9.363E-09 1 0.0000 2 -265.354807977 -0.000000002 0.000006 5.393E-09 1 0.0000 3 -265.354807977 0.000000000 0.000003 8.459E-10 1 0.0000 4 -265.354807977 0.000000000 0.000001 4.236E-10 1 0.0000 5 -265.354807977 0.000000000 0.000001 3.058E-10 1 0.0000 6 -265.354807977 0.000000000 0.000000 3.779E-11 1 0.0000 7 -265.354807977 0.000000000 0.000000 7.749E-12 1 0.0000 8 -265.354807977 0.000000000 0.000000 1.411E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.3548079772 AFTER 8 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 8.88 , TOTAL = 1722.2 SECONDS ( 28.7 MIN) WALL CLOCK TIME: STEP = 15.68 , TOTAL = 3255.3 SECONDS ( 54.3 MIN) CPU UTILIZATION: STEP = 56.65%, TOTAL = 52.90% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.19 , TOTAL = 1722.4 SECONDS ( 28.7 MIN) WALL CLOCK TIME: STEP = 0.37 , TOTAL = 3255.7 SECONDS ( 54.3 MIN) CPU UTILIZATION: STEP = 51.53%, TOTAL = 52.90% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.18 , TOTAL = 1722.6 SECONDS ( 28.7 MIN) WALL CLOCK TIME: STEP = 0.34 , TOTAL = 3256.1 SECONDS ( 54.3 MIN) CPU UTILIZATION: STEP = 53.56%, TOTAL = 52.90% Norm(a2) = 0.2690347118 Norm(b2) = 0.1543028691 Norm(a1) = 0.2674930941 Norm(b1) = 0.1474930625 Alpha(a2,b2) = 0.9627467852 Alpha(a1,b1) = 0.9626444675 Alpha(a1,a2) = 0.9993488731 Alpha(b1,b2) = 0.9986237639 Alpha(a1,b2) = 0.9644750716 Alpha(a2,b1) = 0.9592249414 Lambda 1 = 7.9467899450 Lambda 2 = 4.0276963785 Lambda sc = 4.7179536866 Lambda = 3.0000000000 DELTA ENERGY IS 0.105000793859 NSERCH= 31 ENERGY= -265.1158926 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 HYDROGEN 1.0 -0.0213974 -0.0167324 0.0000000 2 OXYGEN 8.0 -0.0203090 -0.0272358 0.0000000 3 CARBON 6.0 0.0013990 0.0392650 0.0000000 4 CARBON 6.0 -0.1247117 0.0323356 0.0000000 5 CARBON 6.0 0.1325951 -0.0674534 0.0000000 6 OXYGEN 8.0 0.0336135 0.0363197 0.0000000 7 HYDROGEN 1.0 0.0008380 0.0029383 0.0000000 8 HYDROGEN 1.0 -0.0014951 0.0001141 0.0000000 9 HYDROGEN 1.0 -0.0005323 0.0004488 0.0000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 SYM.CRD. 2.0837909 -0.0467220 2 SYM.CRD. -0.0591973 -0.0469170 3 SYM.CRD. 0.5279346 -0.0269569 4 SYM.CRD. 0.4467424 -0.0110612 5 SYM.CRD. -2.9616108 0.0544824 6 SYM.CRD. -1.3398405 0.0141193 7 SYM.CRD. 0.0000000 0.0000000 8 SYM.CRD. 0.0000000 0.0000000 9 SYM.CRD. -0.8470643 0.0328417 10 SYM.CRD. -0.2472943 -0.0234703 11 SYM.CRD. 0.0000000 0.0000000 12 SYM.CRD. 0.0093059 0.0292041 13 SYM.CRD. 0.3146570 -0.0016736 14 SYM.CRD. 0.2028053 0.0316346 15 SYM.CRD. -0.0259931 0.0598771 16 SYM.CRD. -0.0312298 -0.0260936 17 SYM.CRD. 0.3365682 -0.0428563 18 SYM.CRD. 0.0000000 0.0000000 19 SYM.CRD. 0.2639124 -0.0562428 20 SYM.CRD. 0.0000000 0.0000000 21 SYM.CRD. 0.0000000 0.0000000 MAXIMUM GRADIENT = 0.0598771 RMS GRADIENT = 0.0317376 HESSIAN UPDATED USING THE BFGS FORMULA RADIUS OF STEP TAKEN= 0.08941 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00014460 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000004 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 5 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 6 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 7 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 8 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 9 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 10 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00079933 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.01120184 TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.22 , TOTAL = 1722.8 SECONDS ( 28.7 MIN) WALL CLOCK TIME: STEP = 0.46 , TOTAL = 3256.5 SECONDS ( 54.3 MIN) CPU UTILIZATION: STEP = 47.87%, TOTAL = 52.90% NSERCH= 32 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -0.5909921002 -0.2353589526 0.0000000000 OXYGEN 8.0 0.7838230577 -0.2960415306 0.0000000000 CARBON 6.0 0.9084138053 -1.5404615689 0.0000000000 CARBON 6.0 -0.2297145231 -2.4425726826 0.0000000000 CARBON 6.0 -1.9725859294 -1.5785432810 0.0000000000 OXYGEN 8.0 -1.6088246479 -0.3463653946 0.0000000000 HYDROGEN 1.0 1.8916568013 -1.9914146465 0.0000000000 HYDROGEN 1.0 -2.9425851260 -2.0138794144 0.0000000000 HYDROGEN 1.0 -0.1235568850 -3.5081192036 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -0.5909921002 -0.2353589526 0.0000000000 OXYGEN 8.0 0.7838230577 -0.2960415306 0.0000000000 CARBON 6.0 0.9084138053 -1.5404615689 0.0000000000 CARBON 6.0 -0.2297145231 -2.4425726826 0.0000000000 CARBON 6.0 -1.9725859294 -1.5785432810 0.0000000000 OXYGEN 8.0 -1.6088246479 -0.3463653946 0.0000000000 HYDROGEN 1.0 1.8916568013 -1.9914146465 0.0000000000 HYDROGEN 1.0 -2.9425851260 -2.0138794144 0.0000000000 HYDROGEN 1.0 -0.1235568850 -3.5081192036 0.0000000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 1 2 2.6005535 1.3761537 2 STRETCH 1 6 1.9348298 1.0238679 3 STRETCH 2 3 2.3633697 1.2506415 4 STRETCH 3 4 2.7444265 1.4522880 5 STRETCH 3 7 2.0441608 1.0817234 6 STRETCH 4 5 3.6760623 1.9452886 7 STRETCH 4 9 2.0235593 1.0708216 8 STRETCH 5 6 2.4278270 1.2847508 9 STRETCH 5 8 2.0091760 1.0632102 10 BEND 1 2 3 1.7146934 98.2446956 11 BEND 1 6 5 1.9664926 112.6717265 12 BEND 2 1 6 2.9888503 171.2485089 13 BEND 2 3 4 2.1412383 122.6839161 14 BEND 2 3 7 2.1005977 120.3553855 15 BEND 3 4 5 2.0111215 115.2287719 16 BEND 3 4 9 2.1417255 122.7118340 17 BEND 4 3 7 2.0413493 116.9606984 18 BEND 4 5 6 1.7439745 99.9223811 19 BEND 4 5 8 2.2594944 129.4594944 20 BEND 5 4 9 2.1303383 122.0593941 21 BEND 6 5 8 2.2797163 130.6181245 22 TORSION 1 2 3 4 0.0000000 0.0000000 23 TORSION 1 6 5 4 0.0000000 0.0000000 24 TORSION 2 1 6 5 0.0000000 0.0000000 25 TORSION 2 3 4 5 0.0000000 0.0000000 26 TORSION 3 2 1 6 0.0000000 0.0000000 27 TORSION 3 4 5 6 0.0000000 0.0000000 28 TORSION 7 3 4 9 0.0000000 0.0000000 29 TORSION 8 5 4 9 0.0000000 0.0000000 30 PLA.BEND 1 2 3 7 0.0000000 0.0000000 31 PLA.BEND 1 6 5 8 0.0000000 0.0000000 32 PLA.BEND 2 3 4 9 0.0000000 0.0000000 33 PLA.BEND 3 4 5 8 0.0000000 0.0000000 34 PLA.BEND 5 4 3 7 0.0000000 0.0000000 35 PLA.BEND 6 5 4 9 0.0000000 0.0000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ HYDROGEN OXYGEN CARBON CARBON 1 HYDROGEN 0.0000000 1.3761537 * 1.9878408 * 2.2365853 * 2 OXYGEN 1.3761537 * 0.0000000 1.2506415 * 2.3737848 * 3 CARBON 1.9878408 * 1.2506415 * 0.0000000 1.4522880 * 4 CARBON 2.2365853 * 2.3737848 * 1.4522880 * 0.0000000 5 CARBON 1.9269005 * 3.0401647 2.8812514 * 1.9452886 * 6 OXYGEN 1.0238679 * 2.3931769 * 2.7861003 * 2.5091891 * 7 HYDROGEN 3.0409336 2.0252372 * 1.0817234 * 2.1688153 * 8 HYDROGEN 2.9484106 * 4.1033017 3.8799893 2.7465332 * 9 HYDROGEN 3.3059727 3.3377809 2.2218551 * 1.0708216 * CARBON OXYGEN HYDROGEN HYDROGEN 1 HYDROGEN 1.9269005 * 1.0238679 * 3.0409336 2.9484106 * 2 OXYGEN 3.0401647 2.3931769 * 2.0252372 * 4.1033017 3 CARBON 2.8812514 * 2.7861003 * 1.0817234 * 3.8799893 4 CARBON 1.9452886 * 2.5091891 * 2.1688153 * 2.7465332 * 5 CARBON 0.0000000 1.2847508 * 3.8862366 1.0632102 * 6 OXYGEN 1.2847508 * 0.0000000 3.8677587 2.1353033 * 7 HYDROGEN 3.8862366 3.8677587 0.0000000 4.8342941 8 HYDROGEN 1.0632102 * 2.1353033 * 4.8342941 0.0000000 9 HYDROGEN 2.6724842 * 3.4932374 2.5221972 * 3.1905599 HYDROGEN 1 HYDROGEN 3.3059727 2 OXYGEN 3.3377809 3 CARBON 2.2218551 * 4 CARBON 1.0708216 * 5 CARBON 2.6724842 * 6 OXYGEN 3.4932374 7 HYDROGEN 2.5221972 * 8 HYDROGEN 3.1905599 9 HYDROGEN 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.11 , TOTAL = 1722.9 SECONDS ( 28.7 MIN) WALL CLOCK TIME: STEP = 0.21 , TOTAL = 3256.7 SECONDS ( 54.3 MIN) CPU UTILIZATION: STEP = 52.56%, TOTAL = 52.90% CONDITION NUMBER OF OVERLAP MATRIX IS: 2.98861726E+00 ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.25 , TOTAL = 1723.2 SECONDS ( 28.7 MIN) WALL CLOCK TIME: STEP = 0.49 , TOTAL = 3257.2 SECONDS ( 54.3 MIN) CPU UTILIZATION: STEP = 50.80%, TOTAL = 52.90% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.343874356 -265.343874356 0.005452 1.314E-04 1 0.0000 2 -265.344303139 -0.000428783 0.001726 4.152E-05 1 0.0000 3 -265.344349914 -0.000046775 0.000724 4.436E-06 1 0.0000 4 -265.344352457 -0.000002543 0.000387 9.314E-07 1 0.0000 5 -265.344353158 -0.000000702 0.000050 9.166E-07 1 0.0000 6 -265.344353228 -0.000000069 0.000026 4.926E-07 1 0.0000 7 -265.344353240 -0.000000013 0.000018 1.520E-07 1 0.0000 8 -265.344353243 -0.000000003 0.000007 2.821E-08 1 0.0000 9 -265.344353244 -0.000000001 0.000002 5.957E-09 1 0.0000 10 -265.344353244 0.000000000 0.000001 1.422E-09 1 0.0000 11 -265.344353244 0.000000000 0.000000 5.274E-10 1 0.0000 12 -265.344353244 0.000000000 0.000000 1.544E-10 1 0.0000 13 -265.344353244 0.000000000 0.000000 2.874E-11 1 0.0000 14 -265.344353244 0.000000000 0.000000 1.491E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.3443532440 AFTER 14 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 14.71 , TOTAL = 1737.9 SECONDS ( 29.0 MIN) WALL CLOCK TIME: STEP = 27.45 , TOTAL = 3284.7 SECONDS ( 54.7 MIN) CPU UTILIZATION: STEP = 53.59%, TOTAL = 52.91% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.14 , TOTAL = 1738.0 SECONDS ( 29.0 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 3285.0 SECONDS ( 54.7 MIN) CPU UTILIZATION: STEP = 48.67%, TOTAL = 52.91% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.18 , TOTAL = 1738.2 SECONDS ( 29.0 MIN) WALL CLOCK TIME: STEP = 0.32 , TOTAL = 3285.3 SECONDS ( 54.8 MIN) CPU UTILIZATION: STEP = 56.06%, TOTAL = 52.91% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.344447404 -265.344447404 0.000023 6.207E-09 1 0.0000 2 -265.344447408 -0.000000004 0.000010 3.577E-09 1 0.0000 3 -265.344447409 -0.000000001 0.000004 7.670E-10 1 0.0000 4 -265.344447409 0.000000000 0.000002 8.180E-11 1 0.0000 5 -265.344447409 0.000000000 0.000001 3.309E-11 1 0.0000 6 -265.344447409 0.000000000 0.000000 2.719E-12 1 0.0000 7 -265.344447409 0.000000000 0.000000 4.842E-13 1 0.0000 8 -265.344447409 0.000000000 0.000000 1.497E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.3444474089 AFTER 8 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 7.06 , TOTAL = 1745.3 SECONDS ( 29.1 MIN) WALL CLOCK TIME: STEP = 15.94 , TOTAL = 3301.2 SECONDS ( 55.0 MIN) CPU UTILIZATION: STEP = 44.30%, TOTAL = 52.87% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.15 , TOTAL = 1745.4 SECONDS ( 29.1 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 3301.5 SECONDS ( 55.0 MIN) CPU UTILIZATION: STEP = 52.19%, TOTAL = 52.87% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.15 , TOTAL = 1745.6 SECONDS ( 29.1 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 3301.8 SECONDS ( 55.0 MIN) CPU UTILIZATION: STEP = 52.06%, TOTAL = 52.87% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.344541437 -265.344541437 0.000023 6.193E-09 1 0.0000 2 -265.344541441 -0.000000004 0.000010 3.569E-09 1 0.0000 3 -265.344541442 -0.000000001 0.000004 7.613E-10 1 0.0000 4 -265.344541442 0.000000000 0.000002 8.228E-11 1 0.0000 5 -265.344541442 0.000000000 0.000001 3.327E-11 1 0.0000 6 -265.344541442 0.000000000 0.000000 2.737E-12 1 0.0000 7 -265.344541442 0.000000000 0.000000 4.906E-13 1 0.0000 8 -265.344541442 0.000000000 0.000000 1.515E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.3445414421 AFTER 8 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 8.61 , TOTAL = 1754.2 SECONDS ( 29.2 MIN) WALL CLOCK TIME: STEP = 16.19 , TOTAL = 3318.0 SECONDS ( 55.3 MIN) CPU UTILIZATION: STEP = 53.18%, TOTAL = 52.87% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.15 , TOTAL = 1754.3 SECONDS ( 29.2 MIN) WALL CLOCK TIME: STEP = 0.28 , TOTAL = 3318.3 SECONDS ( 55.3 MIN) CPU UTILIZATION: STEP = 53.06%, TOTAL = 52.87% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.17 , TOTAL = 1754.5 SECONDS ( 29.2 MIN) WALL CLOCK TIME: STEP = 0.32 , TOTAL = 3318.6 SECONDS ( 55.3 MIN) CPU UTILIZATION: STEP = 53.12%, TOTAL = 52.87% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.344332766 -265.344332766 0.000059 1.688E-08 1 0.0000 2 -265.344332790 -0.000000024 0.000024 8.571E-09 1 0.0000 3 -265.344332795 -0.000000005 0.000009 1.785E-09 1 0.0000 4 -265.344332796 -0.000000001 0.000005 4.931E-10 1 0.0000 5 -265.344332796 0.000000000 0.000002 3.597E-10 1 0.0000 6 -265.344332796 0.000000000 0.000001 5.019E-11 1 0.0000 7 -265.344332796 0.000000000 0.000000 1.669E-11 1 0.0000 8 -265.344332796 0.000000000 0.000000 2.875E-12 1 0.0000 9 -265.344332796 0.000000000 0.000000 3.147E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.3443327962 AFTER 9 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 8.43 , TOTAL = 1762.9 SECONDS ( 29.4 MIN) WALL CLOCK TIME: STEP = 17.56 , TOTAL = 3336.1 SECONDS ( 55.6 MIN) CPU UTILIZATION: STEP = 48.02%, TOTAL = 52.84% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.28 , TOTAL = 1763.2 SECONDS ( 29.4 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 3336.4 SECONDS ( 55.6 MIN) CPU UTILIZATION: STEP = 97.66%, TOTAL = 52.85% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.33 , TOTAL = 1763.5 SECONDS ( 29.4 MIN) WALL CLOCK TIME: STEP = 0.31 , TOTAL = 3336.7 SECONDS ( 55.6 MIN) CPU UTILIZATION: STEP = 106.09%, TOTAL = 52.85% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.344312321 -265.344312321 0.000013 9.289E-09 1 0.0000 2 -265.344312323 -0.000000003 0.000006 5.274E-09 1 0.0000 3 -265.344312324 0.000000000 0.000003 1.065E-09 1 0.0000 4 -265.344312324 0.000000000 0.000001 4.827E-10 1 0.0000 5 -265.344312324 0.000000000 0.000001 2.848E-10 1 0.0000 6 -265.344312324 0.000000000 0.000000 3.851E-11 1 0.0000 7 -265.344312324 0.000000000 0.000000 9.233E-12 1 0.0000 8 -265.344312324 0.000000000 0.000000 1.640E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.3443123240 AFTER 8 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 7.63 , TOTAL = 1771.2 SECONDS ( 29.5 MIN) WALL CLOCK TIME: STEP = 21.69 , TOTAL = 3358.4 SECONDS ( 56.0 MIN) CPU UTILIZATION: STEP = 35.18%, TOTAL = 52.74% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.15 , TOTAL = 1771.3 SECONDS ( 29.5 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 3358.7 SECONDS ( 56.0 MIN) CPU UTILIZATION: STEP = 52.01%, TOTAL = 52.74% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.15 , TOTAL = 1771.5 SECONDS ( 29.5 MIN) WALL CLOCK TIME: STEP = 0.28 , TOTAL = 3359.0 SECONDS ( 56.0 MIN) CPU UTILIZATION: STEP = 53.94%, TOTAL = 52.74% Norm(a2) = 0.2689382125 Norm(b2) = 0.1595704036 Norm(a1) = 0.2690347118 Norm(b1) = 0.1543028691 Alpha(a2,b2) = 0.9639592621 Alpha(a1,b1) = 0.9627467852 Alpha(a1,a2) = 0.9991661048 Alpha(b1,b2) = 0.9983876769 Alpha(a1,b2) = 0.9656897656 Alpha(a2,b1) = 0.9588197121 Lambda 1 = 8.0856076892 Lambda 2 = 4.1752362186 Lambda sc = 5.0841750481 Lambda = 3.0000000000 DELTA ENERGY IS 0.098393581337 NSERCH= 32 ENERGY= -265.1256168 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 HYDROGEN 1.0 -0.0248299 -0.0162188 0.0000000 2 OXYGEN 8.0 -0.0166225 -0.0288378 0.0000000 3 CARBON 6.0 0.0092726 0.0436234 0.0000000 4 CARBON 6.0 -0.1202889 0.0251906 0.0000000 5 CARBON 6.0 0.1151348 -0.0677967 0.0000000 6 OXYGEN 8.0 0.0371072 0.0413386 0.0000000 7 HYDROGEN 1.0 0.0007995 0.0028418 0.0000000 8 HYDROGEN 1.0 -0.0006059 -0.0006262 0.0000000 9 HYDROGEN 1.0 0.0000330 0.0004851 0.0000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 SYM.CRD. 2.1055758 -0.0390169 2 SYM.CRD. -0.0453888 -0.0449723 3 SYM.CRD. 0.5345221 -0.0222441 4 SYM.CRD. 0.4575598 -0.0089139 5 SYM.CRD. -2.9719330 0.0477230 6 SYM.CRD. -1.3400665 0.0070759 7 SYM.CRD. 0.0000000 0.0000000 8 SYM.CRD. 0.0000000 0.0000000 9 SYM.CRD. -0.8603991 0.0297903 10 SYM.CRD. -0.2504701 -0.0219694 11 SYM.CRD. 0.0000000 0.0000000 12 SYM.CRD. 0.0012645 0.0272689 13 SYM.CRD. 0.3180423 0.0013724 14 SYM.CRD. 0.2076323 0.0334119 15 SYM.CRD. -0.0275618 0.0608389 16 SYM.CRD. -0.0200399 -0.0182645 17 SYM.CRD. 0.3503931 -0.0414594 18 SYM.CRD. 0.0000000 0.0000000 19 SYM.CRD. 0.2903713 -0.0523740 20 SYM.CRD. 0.0000000 0.0000000 21 SYM.CRD. 0.0000000 0.0000000 MAXIMUM GRADIENT = 0.0608389 RMS GRADIENT = 0.0294194 HESSIAN UPDATED USING THE BFGS FORMULA RADIUS OF STEP TAKEN= 0.09051 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00015377 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 5 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 6 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 7 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 8 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00112822 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.01542667 TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.16 , TOTAL = 1771.6 SECONDS ( 29.5 MIN) WALL CLOCK TIME: STEP = 0.32 , TOTAL = 3359.3 SECONDS ( 56.0 MIN) CPU UTILIZATION: STEP = 49.97%, TOTAL = 52.74% NSERCH= 33 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -0.5921794610 -0.2446288398 0.0000000000 OXYGEN 8.0 0.7955065141 -0.2925077029 0.0000000000 CARBON 6.0 0.9155607600 -1.5355819384 0.0000000000 CARBON 6.0 -0.2200144825 -2.4492858763 0.0000000000 CARBON 6.0 -2.0001572995 -1.5736232188 0.0000000000 OXYGEN 8.0 -1.6109541400 -0.3526496839 0.0000000000 HYDROGEN 1.0 1.8969043486 -1.9923853034 0.0000000000 HYDROGEN 1.0 -2.9792035275 -1.9903515936 0.0000000000 HYDROGEN 1.0 -0.1149336798 -3.5145050868 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -0.5921794610 -0.2446288398 0.0000000000 OXYGEN 8.0 0.7955065141 -0.2925077029 0.0000000000 CARBON 6.0 0.9155607600 -1.5355819384 0.0000000000 CARBON 6.0 -0.2200144825 -2.4492858763 0.0000000000 CARBON 6.0 -2.0001572995 -1.5736232188 0.0000000000 OXYGEN 8.0 -1.6109541400 -0.3526496839 0.0000000000 HYDROGEN 1.0 1.8969043486 -1.9923853034 0.0000000000 HYDROGEN 1.0 -2.9792035275 -1.9903515936 0.0000000000 HYDROGEN 1.0 -0.1149336798 -3.5145050868 0.0000000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 1 2 2.6239067 1.3885117 2 STRETCH 1 6 1.9359967 1.0244854 3 STRETCH 2 3 2.3599996 1.2488581 4 STRETCH 3 4 2.7543273 1.4575274 5 STRETCH 3 7 2.0455396 1.0824530 6 STRETCH 4 5 3.7489485 1.9838582 7 STRETCH 4 9 2.0227431 1.0703896 8 STRETCH 5 6 2.4216936 1.2815052 9 STRETCH 5 8 2.0107555 1.0640461 10 BEND 1 2 3 1.7015652 97.4925048 11 BEND 1 6 5 1.9850137 113.7329081 12 BEND 2 1 6 3.0014682 171.9714599 13 BEND 2 3 4 2.1520667 123.3043396 14 BEND 2 3 7 2.1027348 120.4778300 15 BEND 3 4 5 2.0068910 114.9863862 16 BEND 3 4 9 2.1500176 123.1869354 17 BEND 4 3 7 2.0283838 116.2178303 18 BEND 4 5 6 1.7193658 98.5124014 19 BEND 4 5 8 2.2820225 130.7502597 20 BEND 5 4 9 2.1262767 121.8266784 21 BEND 6 5 8 2.2817970 130.7373389 22 TORSION 1 2 3 4 0.0000000 0.0000009 23 TORSION 1 6 5 4 0.0000000 0.0000000 24 TORSION 2 1 6 5 0.0000000 0.0000000 25 TORSION 2 3 4 5 0.0000000 0.0000000 26 TORSION 3 2 1 6 0.0000000 0.0000000 27 TORSION 3 4 5 6 0.0000000 0.0000000 28 TORSION 7 3 4 9 0.0000000 0.0000000 29 TORSION 8 5 4 9 0.0000000 0.0000000 30 PLA.BEND 1 2 3 7 0.0000000 0.0000000 31 PLA.BEND 1 6 5 8 0.0000000 0.0000000 32 PLA.BEND 2 3 4 9 0.0000000 0.0000000 33 PLA.BEND 3 4 5 8 0.0000000 0.0000000 34 PLA.BEND 5 4 3 7 0.0000000 0.0000000 35 PLA.BEND 6 5 4 9 0.0000000 0.0000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ HYDROGEN OXYGEN CARBON CARBON 1 HYDROGEN 0.0000000 1.3885117 * 1.9849031 * 2.2358487 * 2 OXYGEN 1.3885117 * 0.0000000 1.2488581 * 2.3838991 * 3 CARBON 1.9849031 * 1.2488581 * 0.0000000 1.4575274 * 4 CARBON 2.2358487 * 2.3838991 * 1.4575274 * 0.0000000 5 CARBON 1.9361373 * 3.0752225 2.9159662 * 1.9838582 * 6 OXYGEN 1.0244854 * 2.4072121 * 2.7897323 * 2.5160677 * 7 HYDROGEN 3.0414126 2.0255027 * 1.0824530 * 2.1656647 * 8 HYDROGEN 2.9572676 * 4.1389745 3.9212248 2.7970958 * 9 HYDROGEN 3.3045203 3.3481590 2.2311557 * 1.0703896 * CARBON OXYGEN HYDROGEN HYDROGEN 1 HYDROGEN 1.9361373 * 1.0244854 * 3.0414126 2.9572676 * 2 OXYGEN 3.0752225 2.4072121 * 2.0255027 * 4.1389745 3 CARBON 2.9159662 * 2.7897323 * 1.0824530 * 3.9212248 4 CARBON 1.9838582 * 2.5160677 * 2.1656647 * 2.7970958 * 5 CARBON 0.0000000 1.2815052 * 3.9194963 1.0640461 * 6 OXYGEN 1.2815052 * 0.0000000 3.8721834 2.1340511 * 7 HYDROGEN 3.9194963 3.8721834 0.0000000 4.8761083 8 HYDROGEN 1.0640461 * 2.1340511 * 4.8761083 0.0000000 9 HYDROGEN 2.7057514 * 3.4979146 2.5227645 * 3.2445471 HYDROGEN 1 HYDROGEN 3.3045203 2 OXYGEN 3.3481590 3 CARBON 2.2311557 * 4 CARBON 1.0703896 * 5 CARBON 2.7057514 * 6 OXYGEN 3.4979146 7 HYDROGEN 2.5227645 * 8 HYDROGEN 3.2445471 9 HYDROGEN 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.11 , TOTAL = 1771.7 SECONDS ( 29.5 MIN) WALL CLOCK TIME: STEP = 0.21 , TOTAL = 3359.5 SECONDS ( 56.0 MIN) CPU UTILIZATION: STEP = 52.67%, TOTAL = 52.74% CONDITION NUMBER OF OVERLAP MATRIX IS: 2.96792869E+00 ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.24 , TOTAL = 1772.0 SECONDS ( 29.5 MIN) WALL CLOCK TIME: STEP = 0.50 , TOTAL = 3360.0 SECONDS ( 56.0 MIN) CPU UTILIZATION: STEP = 48.31%, TOTAL = 52.74% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.333047704 -265.333047704 0.005196 1.302E-04 1 0.0000 2 -265.333476553 -0.000428848 0.001687 4.145E-05 1 0.0000 3 -265.333524836 -0.000048283 0.000582 3.987E-06 1 0.0000 4 -265.333526871 -0.000002035 0.000372 1.017E-06 1 0.0000 5 -265.333527487 -0.000000616 0.000053 8.252E-07 1 0.0000 6 -265.333527545 -0.000000057 0.000020 3.871E-07 1 0.0000 7 -265.333527554 -0.000000010 0.000015 1.627E-07 1 0.0000 8 -265.333527557 -0.000000003 0.000006 2.641E-08 1 0.0000 9 -265.333527557 -0.000000001 0.000002 5.436E-09 1 0.0000 10 -265.333527557 0.000000000 0.000001 1.335E-09 1 0.0000 11 -265.333527557 0.000000000 0.000000 4.496E-10 1 0.0000 12 -265.333527558 0.000000000 0.000000 1.661E-10 1 0.0000 13 -265.333527557 0.000000000 0.000000 2.345E-11 1 0.0000 14 -265.333527557 0.000000000 0.000000 1.591E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.3335275575 AFTER 14 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 11.75 , TOTAL = 1783.7 SECONDS ( 29.7 MIN) WALL CLOCK TIME: STEP = 26.79 , TOTAL = 3386.8 SECONDS ( 56.4 MIN) CPU UTILIZATION: STEP = 43.86%, TOTAL = 52.67% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.27 , TOTAL = 1784.0 SECONDS ( 29.7 MIN) WALL CLOCK TIME: STEP = 0.28 , TOTAL = 3387.1 SECONDS ( 56.5 MIN) CPU UTILIZATION: STEP = 97.31%, TOTAL = 52.67% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.30 , TOTAL = 1784.3 SECONDS ( 29.7 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 3387.4 SECONDS ( 56.5 MIN) CPU UTILIZATION: STEP = 104.15%, TOTAL = 52.67% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.333619569 -265.333619569 0.000024 6.149E-09 1 0.0000 2 -265.333619573 -0.000000004 0.000010 3.778E-09 1 0.0000 3 -265.333619574 -0.000000001 0.000005 8.527E-10 1 0.0000 4 -265.333619574 0.000000000 0.000002 9.096E-11 1 0.0000 5 -265.333619574 0.000000000 0.000001 3.660E-11 1 0.0000 6 -265.333619574 0.000000000 0.000000 3.597E-12 1 0.0000 7 -265.333619574 0.000000000 0.000000 7.722E-13 1 0.0000 8 -265.333619574 0.000000000 0.000000 2.314E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.3336195739 AFTER 8 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 7.81 , TOTAL = 1792.1 SECONDS ( 29.9 MIN) WALL CLOCK TIME: STEP = 16.73 , TOTAL = 3404.1 SECONDS ( 56.7 MIN) CPU UTILIZATION: STEP = 46.67%, TOTAL = 52.65% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.11 , TOTAL = 1792.2 SECONDS ( 29.9 MIN) WALL CLOCK TIME: STEP = 0.35 , TOTAL = 3404.5 SECONDS ( 56.7 MIN) CPU UTILIZATION: STEP = 31.55%, TOTAL = 52.64% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.14 , TOTAL = 1792.3 SECONDS ( 29.9 MIN) WALL CLOCK TIME: STEP = 0.38 , TOTAL = 3404.8 SECONDS ( 56.7 MIN) CPU UTILIZATION: STEP = 37.02%, TOTAL = 52.64% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.333711457 -265.333711457 0.000023 6.129E-09 1 0.0000 2 -265.333711461 -0.000000004 0.000010 3.765E-09 1 0.0000 3 -265.333711462 -0.000000001 0.000005 8.446E-10 1 0.0000 4 -265.333711462 0.000000000 0.000002 9.142E-11 1 0.0000 5 -265.333711462 0.000000000 0.000001 3.691E-11 1 0.0000 6 -265.333711462 0.000000000 0.000000 3.653E-12 1 0.0000 7 -265.333711462 0.000000000 0.000000 7.912E-13 1 0.0000 8 -265.333711462 0.000000000 0.000000 2.368E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.3337114622 AFTER 8 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 9.41 , TOTAL = 1801.8 SECONDS ( 30.0 MIN) WALL CLOCK TIME: STEP = 15.80 , TOTAL = 3420.6 SECONDS ( 57.0 MIN) CPU UTILIZATION: STEP = 59.56%, TOTAL = 52.67% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.14 , TOTAL = 1801.9 SECONDS ( 30.0 MIN) WALL CLOCK TIME: STEP = 0.28 , TOTAL = 3420.9 SECONDS ( 57.0 MIN) CPU UTILIZATION: STEP = 49.38%, TOTAL = 52.67% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.18 , TOTAL = 1802.1 SECONDS ( 30.0 MIN) WALL CLOCK TIME: STEP = 0.35 , TOTAL = 3421.3 SECONDS ( 57.0 MIN) CPU UTILIZATION: STEP = 52.16%, TOTAL = 52.67% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.333504388 -265.333504388 0.000063 1.751E-08 1 0.0000 2 -265.333504414 -0.000000025 0.000026 9.342E-09 1 0.0000 3 -265.333504419 -0.000000006 0.000011 2.219E-09 1 0.0000 4 -265.333504421 -0.000000001 0.000006 5.856E-10 1 0.0000 5 -265.333504421 0.000000000 0.000002 4.012E-10 1 0.0000 6 -265.333504421 0.000000000 0.000001 6.690E-11 1 0.0000 7 -265.333504421 0.000000000 0.000000 2.298E-11 1 0.0000 8 -265.333504421 0.000000000 0.000000 4.381E-12 1 0.0000 9 -265.333504421 0.000000000 0.000000 4.783E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.3335044212 AFTER 9 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 8.52 , TOTAL = 1810.6 SECONDS ( 30.2 MIN) WALL CLOCK TIME: STEP = 18.42 , TOTAL = 3439.7 SECONDS ( 57.3 MIN) CPU UTILIZATION: STEP = 46.24%, TOTAL = 52.64% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.14 , TOTAL = 1810.7 SECONDS ( 30.2 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 3440.0 SECONDS ( 57.3 MIN) CPU UTILIZATION: STEP = 48.38%, TOTAL = 52.64% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.17 , TOTAL = 1810.9 SECONDS ( 30.2 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 3440.3 SECONDS ( 57.3 MIN) CPU UTILIZATION: STEP = 58.39%, TOTAL = 52.64% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.333481254 -265.333481254 0.000016 9.195E-09 1 0.0000 2 -265.333481257 -0.000000003 0.000007 5.115E-09 1 0.0000 3 -265.333481257 0.000000000 0.000003 1.339E-09 1 0.0000 4 -265.333481257 0.000000000 0.000001 5.344E-10 1 0.0000 5 -265.333481257 0.000000000 0.000001 2.636E-10 1 0.0000 6 -265.333481257 0.000000000 0.000000 4.157E-11 1 0.0000 7 -265.333481257 0.000000000 0.000000 1.192E-11 1 0.0000 8 -265.333481257 0.000000000 0.000000 2.091E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.3334812573 AFTER 8 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 8.36 , TOTAL = 1819.3 SECONDS ( 30.3 MIN) WALL CLOCK TIME: STEP = 17.39 , TOTAL = 3457.7 SECONDS ( 57.6 MIN) CPU UTILIZATION: STEP = 48.07%, TOTAL = 52.62% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.14 , TOTAL = 1819.4 SECONDS ( 30.3 MIN) WALL CLOCK TIME: STEP = 0.28 , TOTAL = 3457.9 SECONDS ( 57.6 MIN) CPU UTILIZATION: STEP = 49.53%, TOTAL = 52.62% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.17 , TOTAL = 1819.6 SECONDS ( 30.3 MIN) WALL CLOCK TIME: STEP = 0.31 , TOTAL = 3458.2 SECONDS ( 57.6 MIN) CPU UTILIZATION: STEP = 54.47%, TOTAL = 52.62% Norm(a2) = 0.2675199303 Norm(b2) = 0.1640557012 Norm(a1) = 0.2689382125 Norm(b1) = 0.1595704036 Alpha(a2,b2) = 0.9653075203 Alpha(a1,b1) = 0.9639592621 Alpha(a1,a2) = 0.9990266354 Alpha(b1,b2) = 0.9983237161 Alpha(a1,b2) = 0.9670429795 Alpha(a2,b1) = 0.9597590690 Lambda 1 = 8.3032910341 Lambda 2 = 4.3225147392 Lambda sc = 5.4500748003 Lambda = 3.0000000000 DELTA ENERGY IS 0.091944144106 NSERCH= 33 ENERGY= -265.1344971 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 HYDROGEN 1.0 -0.0273039 -0.0153757 0.0000000 2 OXYGEN 8.0 -0.0133149 -0.0297423 0.0000000 3 CARBON 6.0 0.0167217 0.0471153 0.0000000 4 CARBON 6.0 -0.1150800 0.0181078 0.0000000 5 CARBON 6.0 0.0968394 -0.0667176 0.0000000 6 OXYGEN 8.0 0.0402829 0.0449191 0.0000000 7 HYDROGEN 1.0 0.0007779 0.0027301 0.0000000 8 HYDROGEN 1.0 0.0003287 -0.0015198 0.0000000 9 HYDROGEN 1.0 0.0007482 0.0004831 0.0000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 SYM.CRD. 2.1288780 -0.0313353 2 SYM.CRD. -0.0314888 -0.0426333 3 SYM.CRD. 0.5405454 -0.0177600 4 SYM.CRD. 0.4683164 -0.0065476 5 SYM.CRD. -2.9827401 0.0406791 6 SYM.CRD. -1.3389586 0.0003672 7 SYM.CRD. 0.0000000 0.0000000 8 SYM.CRD. 0.0000000 0.0000000 9 SYM.CRD. -0.8733234 0.0267030 10 SYM.CRD. -0.2535490 -0.0201914 11 SYM.CRD. 0.0000000 0.0000000 12 SYM.CRD. -0.0077392 0.0255459 13 SYM.CRD. 0.3213315 0.0041872 14 SYM.CRD. 0.2101115 0.0346389 15 SYM.CRD. -0.0294103 0.0606256 16 SYM.CRD. -0.0085772 -0.0104744 17 SYM.CRD. 0.3637474 -0.0397620 18 SYM.CRD. 0.0000000 0.0000000 19 SYM.CRD. 0.3168302 -0.0481840 20 SYM.CRD. 0.0000000 0.0000000 21 SYM.CRD. 0.0000000 0.0000000 MAXIMUM GRADIENT = 0.0606256 RMS GRADIENT = 0.0271603 HESSIAN UPDATED USING THE BFGS FORMULA RADIUS OF STEP TAKEN= 0.09255 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00017230 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 5 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 6 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 7 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 8 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 9 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 10 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 11 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 12 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 13 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 14 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 15 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 16 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 17 IS 0.00000004 THE ROOT MEAN SQUARE ERROR IN ITERATION 18 IS 0.00000005 THE ROOT MEAN SQUARE ERROR IN ITERATION 19 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 20 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 21 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 22 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 23 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 24 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 25 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 26 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 27 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 28 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 29 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 30 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00136063 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.01803890 TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.72 , TOTAL = 1820.3 SECONDS ( 30.3 MIN) WALL CLOCK TIME: STEP = 1.45 , TOTAL = 3459.7 SECONDS ( 57.7 MIN) CPU UTILIZATION: STEP = 49.78%, TOTAL = 52.61% NSERCH= 34 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -0.5927389877 -0.2535117152 0.0000000000 OXYGEN 8.0 0.8064162911 -0.2891738644 0.0000000000 CARBON 6.0 0.9232710546 -1.5308588565 0.0000000000 CARBON 6.0 -0.2093052820 -2.4566797159 0.0000000000 CARBON 6.0 -2.0273783616 -1.5679961879 0.0000000000 OXYGEN 8.0 -1.6136714686 -0.3589137151 0.0000000000 HYDROGEN 1.0 1.9027125780 -1.9932125095 0.0000000000 HYDROGEN 1.0 -3.0169186353 -1.9621291848 0.0000000000 HYDROGEN 1.0 -0.1076885872 -3.5217129809 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -0.5927389877 -0.2535117152 0.0000000000 OXYGEN 8.0 0.8064162911 -0.2891738644 0.0000000000 CARBON 6.0 0.9232710546 -1.5308588565 0.0000000000 CARBON 6.0 -0.2093052820 -2.4566797159 0.0000000000 CARBON 6.0 -2.0273783616 -1.5679961879 0.0000000000 OXYGEN 8.0 -1.6136714686 -0.3589137151 0.0000000000 HYDROGEN 1.0 1.9027125780 -1.9932125095 0.0000000000 HYDROGEN 1.0 -3.0169186353 -1.9621291848 0.0000000000 HYDROGEN 1.0 -0.1076885872 -3.5217129809 0.0000000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 1 2 2.6448788 1.3996097 2 STRETCH 1 6 1.9395372 1.0263590 3 STRETCH 2 3 2.3568123 1.2471715 4 STRETCH 3 4 2.7643490 1.4628306 5 STRETCH 3 7 2.0467369 1.0830866 6 STRETCH 4 5 3.8241388 2.0236472 7 STRETCH 4 9 2.0217611 1.0698700 8 STRETCH 5 6 2.4148848 1.2779021 9 STRETCH 5 8 2.0128294 1.0651435 10 BEND 1 2 3 1.6901126 96.8363198 11 BEND 1 6 5 2.0033515 114.7835874 12 BEND 2 1 6 3.0132334 172.6455561 13 BEND 2 3 4 2.1622519 123.8879086 14 BEND 2 3 7 2.1056754 120.6463110 15 BEND 3 4 5 2.0016519 114.6862059 16 BEND 3 4 9 2.1609616 123.8139776 17 BEND 4 3 7 2.0152580 115.4657804 18 BEND 4 5 6 1.6957693 97.1604221 19 BEND 4 5 8 2.3079017 132.2330284 20 BEND 5 4 9 2.1205718 121.4998164 21 BEND 6 5 8 2.2795143 130.6065495 22 TORSION 1 2 3 4 0.0000000 0.0000000 23 TORSION 1 6 5 4 0.0000000 0.0000000 24 TORSION 2 1 6 5 0.0000000 0.0000000 25 TORSION 2 3 4 5 0.0000000 0.0000000 26 TORSION 3 2 1 6 0.0000000 0.0000000 27 TORSION 3 4 5 6 0.0000000 0.0000000 28 TORSION 7 3 4 9 0.0000000 0.0000000 29 TORSION 8 5 4 9 0.0000000 0.0000000 30 PLA.BEND 1 2 3 7 0.0000000 0.0000000 31 PLA.BEND 1 6 5 8 0.0000000 0.0000000 32 PLA.BEND 2 3 4 9 0.0000000 0.0000000 33 PLA.BEND 3 4 5 8 0.0000000 0.0000000 34 PLA.BEND 5 4 3 7 0.0000000 0.0000000 35 PLA.BEND 6 5 4 9 0.0000000 0.0000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ HYDROGEN OXYGEN CARBON CARBON 1 HYDROGEN 0.0000000 1.3996097 * 1.9823981 * 2.2362850 * 2 OXYGEN 1.3996097 * 0.0000000 1.2471715 * 2.3936942 * 3 CARBON 1.9823981 * 1.2471715 * 0.0000000 1.4628306 * 4 CARBON 2.2362850 * 2.3936942 * 1.4628306 * 0.0000000 5 CARBON 1.9457799 * 3.1089835 2.9508831 * 2.0236472 * 6 OXYGEN 1.0263590 * 2.4210924 * 2.7945541 * 2.5244537 * 7 HYDROGEN 3.0420121 2.0262313 * 1.0830866 * 2.1622723 * 8 HYDROGEN 2.9658086 * 4.1733283 3.9637216 2.8508372 * 9 HYDROGEN 3.3039996 3.3593001 2.2419585 * 1.0698700 * CARBON OXYGEN HYDROGEN HYDROGEN 1 HYDROGEN 1.9457799 * 1.0263590 * 3.0420121 2.9658086 * 2 OXYGEN 3.1089835 2.4210924 * 2.0262313 * 4.1733283 3 CARBON 2.9508831 * 2.7945541 * 1.0830866 * 3.9637216 4 CARBON 2.0236472 * 2.5244537 * 2.1622723 * 2.8508372 * 5 CARBON 0.0000000 1.2779021 * 3.9530272 1.0651435 * 6 OXYGEN 1.2779021 * 0.0000000 3.8776139 2.1305873 * 7 HYDROGEN 3.9530272 3.8776139 0.0000000 4.9197294 8 HYDROGEN 1.0651435 * 2.1305873 * 4.9197294 0.0000000 9 HYDROGEN 2.7390177 * 3.5030392 2.5254755 * 3.3008970 HYDROGEN 1 HYDROGEN 3.3039996 2 OXYGEN 3.3593001 3 CARBON 2.2419585 * 4 CARBON 1.0698700 * 5 CARBON 2.7390177 * 6 OXYGEN 3.5030392 7 HYDROGEN 2.5254755 * 8 HYDROGEN 3.3008970 9 HYDROGEN 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.11 , TOTAL = 1820.4 SECONDS ( 30.3 MIN) WALL CLOCK TIME: STEP = 0.21 , TOTAL = 3459.9 SECONDS ( 57.7 MIN) CPU UTILIZATION: STEP = 52.67%, TOTAL = 52.61% CONDITION NUMBER OF OVERLAP MATRIX IS: 2.94732226E+00 ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.25 , TOTAL = 1820.7 SECONDS ( 30.3 MIN) WALL CLOCK TIME: STEP = 0.50 , TOTAL = 3460.4 SECONDS ( 57.7 MIN) CPU UTILIZATION: STEP = 50.42%, TOTAL = 52.61% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.321943706 -265.321943706 0.005307 1.296E-04 1 0.0000 2 -265.322372811 -0.000429105 0.001630 4.097E-05 1 0.0000 3 -265.322422433 -0.000049622 0.000449 3.447E-06 1 0.0000 4 -265.322424088 -0.000001655 0.000308 1.340E-06 1 0.0000 5 -265.322424542 -0.000000454 0.000049 6.102E-07 1 0.0000 6 -265.322424578 -0.000000035 0.000016 3.214E-07 1 0.0000 7 -265.322424584 -0.000000006 0.000011 1.683E-07 1 0.0000 8 -265.322424585 -0.000000001 0.000004 3.710E-08 1 0.0000 9 -265.322424586 0.000000000 0.000002 8.985E-09 1 0.0000 10 -265.322424586 0.000000000 0.000001 1.737E-09 1 0.0000 11 -265.322424586 0.000000000 0.000000 5.440E-10 1 0.0000 12 -265.322424586 0.000000000 0.000000 1.450E-10 1 0.0000 13 -265.322424586 0.000000000 0.000000 1.204E-11 1 0.0000 14 -265.322424586 0.000000000 0.000000 5.437E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.3224245858 AFTER 14 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 12.86 , TOTAL = 1833.5 SECONDS ( 30.6 MIN) WALL CLOCK TIME: STEP = 27.96 , TOTAL = 3488.4 SECONDS ( 58.1 MIN) CPU UTILIZATION: STEP = 46.00%, TOTAL = 52.56% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.15 , TOTAL = 1833.7 SECONDS ( 30.6 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 3488.6 SECONDS ( 58.1 MIN) CPU UTILIZATION: STEP = 51.97%, TOTAL = 52.56% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.15 , TOTAL = 1833.8 SECONDS ( 30.6 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 3488.9 SECONDS ( 58.1 MIN) CPU UTILIZATION: STEP = 52.25%, TOTAL = 52.56% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.322514524 -265.322514524 0.000024 6.120E-09 1 0.0000 2 -265.322514528 -0.000000004 0.000011 3.998E-09 1 0.0000 3 -265.322514529 -0.000000001 0.000005 9.566E-10 1 0.0000 4 -265.322514529 0.000000000 0.000002 1.016E-10 1 0.0000 5 -265.322514530 0.000000000 0.000001 4.146E-11 1 0.0000 6 -265.322514529 0.000000000 0.000000 5.038E-12 1 0.0000 7 -265.322514529 0.000000000 0.000000 1.255E-12 1 0.0000 8 -265.322514530 0.000000000 0.000000 3.615E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.3225145295 AFTER 8 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 9.42 , TOTAL = 1843.2 SECONDS ( 30.7 MIN) WALL CLOCK TIME: STEP = 16.85 , TOTAL = 3505.8 SECONDS ( 58.4 MIN) CPU UTILIZATION: STEP = 55.91%, TOTAL = 52.58% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.35 , TOTAL = 1843.6 SECONDS ( 30.7 MIN) WALL CLOCK TIME: STEP = 0.35 , TOTAL = 3506.1 SECONDS ( 58.4 MIN) CPU UTILIZATION: STEP = 100.15%, TOTAL = 52.58% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.34 , TOTAL = 1843.9 SECONDS ( 30.7 MIN) WALL CLOCK TIME: STEP = 0.33 , TOTAL = 3506.5 SECONDS ( 58.4 MIN) CPU UTILIZATION: STEP = 104.27%, TOTAL = 52.59% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.322604344 -265.322604344 0.000024 6.080E-09 1 0.0000 2 -265.322604348 -0.000000004 0.000011 3.964E-09 1 0.0000 3 -265.322604348 -0.000000001 0.000005 9.390E-10 1 0.0000 4 -265.322604349 0.000000000 0.000002 1.016E-10 1 0.0000 5 -265.322604349 0.000000000 0.000001 4.220E-11 1 0.0000 6 -265.322604349 0.000000000 0.000000 5.223E-12 1 0.0000 7 -265.322604349 0.000000000 0.000000 1.318E-12 1 0.0000 8 -265.322604349 0.000000000 0.000000 3.791E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.3226043487 AFTER 8 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 8.60 , TOTAL = 1852.5 SECONDS ( 30.9 MIN) WALL CLOCK TIME: STEP = 15.57 , TOTAL = 3522.0 SECONDS ( 58.7 MIN) CPU UTILIZATION: STEP = 55.25%, TOTAL = 52.60% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.10 , TOTAL = 1852.6 SECONDS ( 30.9 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 3522.3 SECONDS ( 58.7 MIN) CPU UTILIZATION: STEP = 34.77%, TOTAL = 52.60% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.12 , TOTAL = 1852.8 SECONDS ( 30.9 MIN) WALL CLOCK TIME: STEP = 0.31 , TOTAL = 3522.6 SECONDS ( 58.7 MIN) CPU UTILIZATION: STEP = 39.21%, TOTAL = 52.60% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.322398798 -265.322398798 0.000067 1.832E-08 1 0.0000 2 -265.322398826 -0.000000027 0.000028 1.024E-08 1 0.0000 3 -265.322398832 -0.000000006 0.000013 2.768E-09 1 0.0000 4 -265.322398834 -0.000000002 0.000006 6.928E-10 1 0.0000 5 -265.322398834 0.000000000 0.000003 4.465E-10 1 0.0000 6 -265.322398834 0.000000000 0.000001 9.060E-11 1 0.0000 7 -265.322398834 0.000000000 0.000000 3.131E-11 1 0.0000 8 -265.322398834 0.000000000 0.000000 7.171E-12 1 0.0000 9 -265.322398834 0.000000000 0.000000 7.298E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.3223988344 AFTER 9 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 9.18 , TOTAL = 1861.9 SECONDS ( 31.0 MIN) WALL CLOCK TIME: STEP = 18.89 , TOTAL = 3541.5 SECONDS ( 59.0 MIN) CPU UTILIZATION: STEP = 48.61%, TOTAL = 52.57% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.11 , TOTAL = 1862.0 SECONDS ( 31.0 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 3541.8 SECONDS ( 59.0 MIN) CPU UTILIZATION: STEP = 38.24%, TOTAL = 52.57% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.11 , TOTAL = 1862.1 SECONDS ( 31.0 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 3542.1 SECONDS ( 59.0 MIN) CPU UTILIZATION: STEP = 38.05%, TOTAL = 52.57% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.322373048 -265.322373048 0.000018 9.078E-09 1 0.0000 2 -265.322373051 -0.000000003 0.000008 4.916E-09 1 0.0000 3 -265.322373052 -0.000000001 0.000003 1.629E-09 1 0.0000 4 -265.322373052 0.000000000 0.000002 5.752E-10 1 0.0000 5 -265.322373052 0.000000000 0.000001 2.501E-10 1 0.0000 6 -265.322373052 0.000000000 0.000000 4.621E-11 1 0.0000 7 -265.322373052 0.000000000 0.000000 1.542E-11 1 0.0000 8 -265.322373052 0.000000000 0.000000 2.654E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.3223730521 AFTER 8 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 8.00 , TOTAL = 1870.1 SECONDS ( 31.2 MIN) WALL CLOCK TIME: STEP = 16.29 , TOTAL = 3558.4 SECONDS ( 59.3 MIN) CPU UTILIZATION: STEP = 49.11%, TOTAL = 52.56% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.34 , TOTAL = 1870.5 SECONDS ( 31.2 MIN) WALL CLOCK TIME: STEP = 0.34 , TOTAL = 3558.7 SECONDS ( 59.3 MIN) CPU UTILIZATION: STEP = 100.44%, TOTAL = 52.56% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.28 , TOTAL = 1870.8 SECONDS ( 31.2 MIN) WALL CLOCK TIME: STEP = 0.28 , TOTAL = 3559.0 SECONDS ( 59.3 MIN) CPU UTILIZATION: STEP = 101.05%, TOTAL = 52.56% Norm(a2) = 0.2648307051 Norm(b2) = 0.1670356380 Norm(a1) = 0.2675199303 Norm(b1) = 0.1640557012 Alpha(a2,b2) = 0.9676120423 Alpha(a1,b1) = 0.9653075203 Alpha(a1,a2) = 0.9988945255 Alpha(b1,b2) = 0.9980344498 Alpha(a1,b2) = 0.9689084187 Alpha(a2,b1) = 0.9611337183 Lambda 1 = 8.5853933409 Lambda 2 = 4.4621185423 Lambda sc = 5.9898315730 Lambda = 3.0000000000 DELTA ENERGY IS 0.085693344429 NSERCH= 34 ENERGY= -265.1425060 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 HYDROGEN 1.0 -0.0275253 -0.0144210 0.0000000 2 OXYGEN 8.0 -0.0107084 -0.0296554 0.0000000 3 CARBON 6.0 0.0231281 0.0499281 0.0000000 4 CARBON 6.0 -0.1086921 0.0109652 0.0000000 5 CARBON 6.0 0.0800038 -0.0631489 0.0000000 6 OXYGEN 8.0 0.0410930 0.0453772 0.0000000 7 HYDROGEN 1.0 0.0006940 0.0025122 0.0000000 8 HYDROGEN 1.0 0.0008183 -0.0021089 0.0000000 9 HYDROGEN 1.0 0.0011886 0.0005516 0.0000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 SYM.CRD. 2.1541258 -0.0237250 2 SYM.CRD. -0.0176046 -0.0401762 3 SYM.CRD. 0.5464135 -0.0135140 4 SYM.CRD. 0.4786314 -0.0038060 5 SYM.CRD. -2.9937226 0.0340758 6 SYM.CRD. -1.3362613 -0.0042648 7 SYM.CRD. 0.0000000 0.0000000 8 SYM.CRD. 0.0000000 0.0000000 9 SYM.CRD. -0.8862296 0.0229316 10 SYM.CRD. -0.2569995 -0.0182782 11 SYM.CRD. 0.0000000 0.0000000 12 SYM.CRD. -0.0183312 0.0238930 13 SYM.CRD. 0.3248974 0.0063130 14 SYM.CRD. 0.2097049 0.0344707 15 SYM.CRD. -0.0311177 0.0584846 16 SYM.CRD. 0.0027283 -0.0037959 17 SYM.CRD. 0.3766083 -0.0384144 18 SYM.CRD. 0.0000000 0.0000000 19 SYM.CRD. 0.3432890 -0.0434366 20 SYM.CRD. 0.0000000 0.0000000 21 SYM.CRD. 0.0000000 0.0000000 MAXIMUM GRADIENT = 0.0584846 RMS GRADIENT = 0.0248899 HESSIAN UPDATED USING THE BFGS FORMULA RADIUS OF STEP TAKEN= 0.09312 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00018339 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 5 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 6 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 7 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 8 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 9 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 10 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 11 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 12 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 13 IS 0.00000004 THE ROOT MEAN SQUARE ERROR IN ITERATION 14 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 15 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 16 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 17 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 18 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 19 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 20 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 21 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 22 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 23 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 24 IS 0.00000004 THE ROOT MEAN SQUARE ERROR IN ITERATION 25 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 26 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 27 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 28 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 29 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 30 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 31 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 32 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 33 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 34 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 35 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 36 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 37 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 38 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 39 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 40 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 41 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 42 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 43 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 44 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 45 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 46 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 47 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 48 IS 0.00000004 THE ROOT MEAN SQUARE ERROR IN ITERATION 49 IS 0.00000004 THE ROOT MEAN SQUARE ERROR IN ITERATION 50 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 51 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 52 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 53 IS 0.00000004 THE ROOT MEAN SQUARE ERROR IN ITERATION 54 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 55 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 56 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 57 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 58 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 59 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 60 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 61 IS 0.00000004 THE ROOT MEAN SQUARE ERROR IN ITERATION 62 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 63 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 64 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 65 IS 0.00000004 THE ROOT MEAN SQUARE ERROR IN ITERATION 66 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 67 IS 0.00000004 THE ROOT MEAN SQUARE ERROR IN ITERATION 68 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 69 IS 0.00000004 THE ROOT MEAN SQUARE ERROR IN ITERATION 70 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 71 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 72 IS 0.00000004 THE ROOT MEAN SQUARE ERROR IN ITERATION 73 IS 0.00000004 THE ROOT MEAN SQUARE ERROR IN ITERATION 74 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 75 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 76 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 77 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 78 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 79 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 80 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 81 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 82 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 83 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 84 IS 0.00000004 THE ROOT MEAN SQUARE ERROR IN ITERATION 85 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 86 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 87 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 88 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 89 IS 0.00000004 THE ROOT MEAN SQUARE ERROR IN ITERATION 90 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 91 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 92 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 93 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 94 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 95 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 96 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 97 IS 0.00000005 THE ROOT MEAN SQUARE ERROR IN ITERATION 98 IS 0.00000006 THE ROOT MEAN SQUARE ERROR IN ITERATION 99 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 100 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00156037 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.02025388 TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 3.98 , TOTAL = 1874.8 SECONDS ( 31.2 MIN) WALL CLOCK TIME: STEP = 3.98 , TOTAL = 3563.0 SECONDS ( 59.4 MIN) CPU UTILIZATION: STEP = 100.02%, TOTAL = 52.62% NSERCH= 35 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -0.5934871304 -0.2608243754 0.0000000000 OXYGEN 8.0 0.8157611177 -0.2863291208 0.0000000000 CARBON 6.0 0.9312701801 -1.5268083235 0.0000000000 CARBON 6.0 -0.1972453765 -2.4646230141 0.0000000000 CARBON 6.0 -2.0537494433 -1.5618933504 0.0000000000 OXYGEN 8.0 -1.6167450255 -0.3643936186 0.0000000000 HYDROGEN 1.0 1.9091534401 -1.9937282668 0.0000000000 HYDROGEN 1.0 -3.0541647652 -1.9308476856 0.0000000000 HYDROGEN 1.0 -0.1005082444 -3.5296591248 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -0.5934871304 -0.2608243754 0.0000000000 OXYGEN 8.0 0.8157611177 -0.2863291208 0.0000000000 CARBON 6.0 0.9312701801 -1.5268083235 0.0000000000 CARBON 6.0 -0.1972453765 -2.4646230141 0.0000000000 CARBON 6.0 -2.0537494433 -1.5618933504 0.0000000000 OXYGEN 8.0 -1.6167450255 -0.3643936186 0.0000000000 HYDROGEN 1.0 1.9091534401 -1.9937282668 0.0000000000 HYDROGEN 1.0 -3.0541647652 -1.9308476856 0.0000000000 HYDROGEN 1.0 -0.1005082444 -3.5296591248 0.0000000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 1 2 2.6635291 1.4094790 2 STRETCH 1 6 1.9435566 1.0284859 3 STRETCH 2 3 2.3543066 1.2458455 4 STRETCH 3 4 2.7728429 1.4673254 5 STRETCH 3 7 2.0477777 1.0836373 6 STRETCH 4 5 3.9010500 2.0643469 7 STRETCH 4 9 2.0209115 1.0694204 8 STRETCH 5 6 2.4089215 1.2747464 9 STRETCH 5 8 2.0149815 1.0662824 10 BEND 1 2 3 1.6817412 96.3566742 11 BEND 1 6 5 2.0215817 115.8280991 12 BEND 2 1 6 3.0226248 173.1836465 13 BEND 2 3 4 2.1713168 124.4072885 14 BEND 2 3 7 2.1091151 120.8433953 15 BEND 3 4 5 1.9956342 114.3414184 16 BEND 3 4 9 2.1735842 124.5372006 17 BEND 4 3 7 2.0027534 114.7493163 18 BEND 4 5 6 1.6734718 95.8828734 19 BEND 4 5 8 2.3356784 133.8245153 20 BEND 5 4 9 2.1139669 121.1213810 21 BEND 6 5 8 2.2740351 130.2926114 22 TORSION 1 2 3 4 0.0000000 0.0000000 23 TORSION 1 6 5 4 0.0000000 0.0000000 24 TORSION 2 1 6 5 0.0000000 0.0000000 25 TORSION 2 3 4 5 0.0000000 0.0000000 26 TORSION 3 2 1 6 0.0000000 0.0000000 27 TORSION 3 4 5 6 0.0000000 0.0000000 28 TORSION 7 3 4 9 0.0000000 0.0000009 29 TORSION 8 5 4 9 0.0000000 0.0000000 30 PLA.BEND 1 2 3 7 0.0000000 0.0000000 31 PLA.BEND 1 6 5 8 0.0000000 0.0000000 32 PLA.BEND 2 3 4 9 0.0000000 0.0000000 33 PLA.BEND 3 4 5 8 0.0000000 0.0000000 34 PLA.BEND 5 4 3 7 0.0000000 0.0000000 35 PLA.BEND 6 5 4 9 0.0000000 0.0000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ HYDROGEN OXYGEN CARBON CARBON 1 HYDROGEN 0.0000000 1.4094790 * 1.9818174 * 2.2391373 * 2 OXYGEN 1.4094790 * 0.0000000 1.2458455 * 2.4023211 * 3 CARBON 1.9818174 * 1.2458455 * 0.0000000 1.4673254 * 4 CARBON 2.2391373 * 2.4023211 * 1.4673254 * 0.0000000 5 CARBON 1.9557982 * 3.1402476 2.9852258 * 2.0643469 * 6 OXYGEN 1.0284859 * 2.4337585 * 2.8006409 * 2.5349443 * 7 HYDROGEN 3.0440377 2.0274907 * 1.0836373 * 2.1583924 * 8 HYDROGEN 2.9738716 * 4.2048505 4.0058631 2.9063559 * 9 HYDROGEN 3.3057993 3.3702728 2.2529931 * 1.0694204 * CARBON OXYGEN HYDROGEN HYDROGEN 1 HYDROGEN 1.9557982 * 1.0284859 * 3.0440377 2.9738716 * 2 OXYGEN 3.1402476 2.4337585 * 2.0274907 * 4.2048505 3 CARBON 2.9852258 * 2.8006409 * 1.0836373 * 4.0058631 4 CARBON 2.0643469 * 2.5349443 * 2.1583924 * 2.9063559 * 5 CARBON 0.0000000 1.2747464 * 3.9863618 1.0662824 * 6 OXYGEN 1.2747464 * 0.0000000 3.8841590 2.1260183 * 7 HYDROGEN 3.9863618 3.8841590 0.0000000 4.9637165 8 HYDROGEN 1.0662824 * 2.1260183 * 4.9637165 0.0000000 9 HYDROGEN 2.7725896 * 3.5096837 2.5293920 * 3.3586135 HYDROGEN 1 HYDROGEN 3.3057993 2 OXYGEN 3.3702728 3 CARBON 2.2529931 * 4 CARBON 1.0694204 * 5 CARBON 2.7725896 * 6 OXYGEN 3.5096837 7 HYDROGEN 2.5293920 * 8 HYDROGEN 3.3586135 9 HYDROGEN 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.27 , TOTAL = 1875.0 SECONDS ( 31.3 MIN) WALL CLOCK TIME: STEP = 0.27 , TOTAL = 3563.2 SECONDS ( 59.4 MIN) CPU UTILIZATION: STEP = 98.64%, TOTAL = 52.62% CONDITION NUMBER OF OVERLAP MATRIX IS: 2.92751907E+00 ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.56 , TOTAL = 1875.6 SECONDS ( 31.3 MIN) WALL CLOCK TIME: STEP = 0.56 , TOTAL = 3563.8 SECONDS ( 59.4 MIN) CPU UTILIZATION: STEP = 100.56%, TOTAL = 52.63% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.310776113 -265.310776113 0.005201 1.226E-04 1 0.0000 2 -265.311183436 -0.000407324 0.001615 3.935E-05 1 0.0000 3 -265.311231855 -0.000048419 0.000441 2.989E-06 1 0.0000 4 -265.311233362 -0.000001508 0.000247 1.517E-06 1 0.0000 5 -265.311233721 -0.000000358 0.000051 4.370E-07 1 0.0000 6 -265.311233750 -0.000000030 0.000016 2.814E-07 1 0.0000 7 -265.311233756 -0.000000005 0.000008 1.667E-07 1 0.0000 8 -265.311233757 -0.000000001 0.000004 5.090E-08 1 0.0000 9 -265.311233757 0.000000000 0.000002 1.030E-08 1 0.0000 10 -265.311233757 0.000000000 0.000001 2.103E-09 1 0.0000 11 -265.311233757 0.000000000 0.000000 6.336E-10 1 0.0000 12 -265.311233757 0.000000000 0.000000 1.422E-10 1 0.0000 13 -265.311233757 0.000000000 0.000000 6.468E-12 1 0.0000 14 -265.311233757 0.000000000 0.000000 2.316E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.3112337573 AFTER 14 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 15.62 , TOTAL = 1891.2 SECONDS ( 31.5 MIN) WALL CLOCK TIME: STEP = 27.45 , TOTAL = 3591.2 SECONDS ( 59.9 MIN) CPU UTILIZATION: STEP = 56.90%, TOTAL = 52.66% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.09 , TOTAL = 1891.3 SECONDS ( 31.5 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 3591.5 SECONDS ( 59.9 MIN) CPU UTILIZATION: STEP = 31.31%, TOTAL = 52.66% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.12 , TOTAL = 1891.4 SECONDS ( 31.5 MIN) WALL CLOCK TIME: STEP = 0.32 , TOTAL = 3591.9 SECONDS ( 59.9 MIN) CPU UTILIZATION: STEP = 37.49%, TOTAL = 52.66% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.311321726 -265.311321726 0.000025 6.101E-09 1 0.0000 2 -265.311321731 -0.000000004 0.000011 4.139E-09 1 0.0000 3 -265.311321731 -0.000000001 0.000006 1.054E-09 1 0.0000 4 -265.311321732 0.000000000 0.000002 1.054E-10 1 0.0000 5 -265.311321732 0.000000000 0.000001 4.387E-11 1 0.0000 6 -265.311321732 0.000000000 0.000000 6.440E-12 1 0.0000 7 -265.311321732 0.000000000 0.000000 1.779E-12 1 0.0000 8 -265.311321732 0.000000000 0.000000 5.075E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.3113217318 AFTER 8 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 11.64 , TOTAL = 1903.0 SECONDS ( 31.7 MIN) WALL CLOCK TIME: STEP = 17.21 , TOTAL = 3609.1 SECONDS ( 60.2 MIN) CPU UTILIZATION: STEP = 67.63%, TOTAL = 52.73% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.34 , TOTAL = 1903.4 SECONDS ( 31.7 MIN) WALL CLOCK TIME: STEP = 0.35 , TOTAL = 3609.4 SECONDS ( 60.2 MIN) CPU UTILIZATION: STEP = 97.80%, TOTAL = 52.73% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.30 , TOTAL = 1903.7 SECONDS ( 31.7 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 3609.7 SECONDS ( 60.2 MIN) CPU UTILIZATION: STEP = 104.13%, TOTAL = 52.74% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.311409580 -265.311409580 0.000025 6.048E-09 1 0.0000 2 -265.311409584 -0.000000004 0.000011 4.092E-09 1 0.0000 3 -265.311409585 -0.000000001 0.000006 1.027E-09 1 0.0000 4 -265.311409585 0.000000000 0.000002 1.048E-10 1 0.0000 5 -265.311409585 0.000000000 0.000001 4.509E-11 1 0.0000 6 -265.311409585 0.000000000 0.000000 6.791E-12 1 0.0000 7 -265.311409585 0.000000000 0.000000 1.902E-12 1 0.0000 8 -265.311409585 0.000000000 0.000000 5.410E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.3114095851 AFTER 8 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 8.90 , TOTAL = 1912.6 SECONDS ( 31.9 MIN) WALL CLOCK TIME: STEP = 15.43 , TOTAL = 3625.1 SECONDS ( 60.4 MIN) CPU UTILIZATION: STEP = 57.69%, TOTAL = 52.76% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.15 , TOTAL = 1912.7 SECONDS ( 31.9 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 3625.4 SECONDS ( 60.4 MIN) CPU UTILIZATION: STEP = 52.16%, TOTAL = 52.76% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.19 , TOTAL = 1912.9 SECONDS ( 31.9 MIN) WALL CLOCK TIME: STEP = 0.35 , TOTAL = 3625.8 SECONDS ( 60.4 MIN) CPU UTILIZATION: STEP = 53.97%, TOTAL = 52.76% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.311205473 -265.311205473 0.000070 1.933E-08 1 0.0000 2 -265.311205502 -0.000000029 0.000029 1.101E-08 1 0.0000 3 -265.311205509 -0.000000007 0.000014 3.347E-09 1 0.0000 4 -265.311205511 -0.000000002 0.000007 7.538E-10 1 0.0000 5 -265.311205511 0.000000000 0.000003 4.711E-10 1 0.0000 6 -265.311205511 0.000000000 0.000001 1.198E-10 1 0.0000 7 -265.311205512 0.000000000 0.000000 4.098E-11 1 0.0000 8 -265.311205512 0.000000000 0.000000 1.225E-11 1 0.0000 9 -265.311205512 0.000000000 0.000000 1.038E-11 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.3112055115 AFTER 9 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 10.45 , TOTAL = 1923.4 SECONDS ( 32.1 MIN) WALL CLOCK TIME: STEP = 17.80 , TOTAL = 3643.6 SECONDS ( 60.7 MIN) CPU UTILIZATION: STEP = 58.70%, TOTAL = 52.79% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.37 , TOTAL = 1923.8 SECONDS ( 32.1 MIN) WALL CLOCK TIME: STEP = 0.37 , TOTAL = 3643.9 SECONDS ( 60.7 MIN) CPU UTILIZATION: STEP = 100.41%, TOTAL = 52.79% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.32 , TOTAL = 1924.1 SECONDS ( 32.1 MIN) WALL CLOCK TIME: STEP = 0.32 , TOTAL = 3644.3 SECONDS ( 60.7 MIN) CPU UTILIZATION: STEP = 101.24%, TOTAL = 52.80% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.311177228 -265.311177228 0.000021 8.974E-09 1 0.0000 2 -265.311177231 -0.000000004 0.000009 4.645E-09 1 0.0000 3 -265.311177232 -0.000000001 0.000003 1.946E-09 1 0.0000 4 -265.311177232 0.000000000 0.000002 5.950E-10 1 0.0000 5 -265.311177232 0.000000000 0.000001 2.432E-10 1 0.0000 6 -265.311177232 0.000000000 0.000000 5.415E-11 1 0.0000 7 -265.311177232 0.000000000 0.000000 2.089E-11 1 0.0000 8 -265.311177232 0.000000000 0.000000 3.797E-12 1 0.0000 9 -265.311177232 0.000000000 0.000000 3.344E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.3111772322 AFTER 9 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 9.44 , TOTAL = 1933.5 SECONDS ( 32.2 MIN) WALL CLOCK TIME: STEP = 17.96 , TOTAL = 3662.2 SECONDS ( 61.0 MIN) CPU UTILIZATION: STEP = 52.56%, TOTAL = 52.80% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.10 , TOTAL = 1933.6 SECONDS ( 32.2 MIN) WALL CLOCK TIME: STEP = 0.31 , TOTAL = 3662.5 SECONDS ( 61.0 MIN) CPU UTILIZATION: STEP = 31.89%, TOTAL = 52.79% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.13 , TOTAL = 1933.7 SECONDS ( 32.2 MIN) WALL CLOCK TIME: STEP = 0.32 , TOTAL = 3662.9 SECONDS ( 61.0 MIN) CPU UTILIZATION: STEP = 40.62%, TOTAL = 52.79% Norm(a2) = 0.2609331330 Norm(b2) = 0.1695323363 Norm(a1) = 0.2648307051 Norm(b1) = 0.1670356380 Alpha(a2,b2) = 0.9692394952 Alpha(a1,b1) = 0.9676120423 Alpha(a1,a2) = 0.9989259457 Alpha(b1,b2) = 0.9983177482 Alpha(a1,b2) = 0.9704352911 Alpha(a2,b1) = 0.9637782167 Lambda 1 = 8.9669183734 Lambda 2 = 4.5898221504 Lambda sc = 6.4597740786 Lambda = 3.0000000000 DELTA ENERGY IS 0.079741433528 NSERCH= 35 ENERGY= -265.1495189 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 HYDROGEN 1.0 -0.0274394 -0.0131397 0.0000000 2 OXYGEN 8.0 -0.0086971 -0.0293542 0.0000000 3 CARBON 6.0 0.0295173 0.0520723 0.0000000 4 CARBON 6.0 -0.1025403 0.0041946 0.0000000 5 CARBON 6.0 0.0623886 -0.0592039 0.0000000 6 OXYGEN 8.0 0.0426593 0.0455389 0.0000000 7 HYDROGEN 1.0 0.0006441 0.0023905 0.0000000 8 HYDROGEN 1.0 0.0014857 -0.0030024 0.0000000 9 HYDROGEN 1.0 0.0019817 0.0005040 0.0000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 SYM.CRD. 2.1805847 -0.0162469 2 SYM.CRD. -0.0035757 -0.0374682 3 SYM.CRD. 0.5516453 -0.0096197 4 SYM.CRD. 0.4875466 -0.0010143 5 SYM.CRD. -3.0049404 0.0273662 6 SYM.CRD. -1.3329235 -0.0092883 7 SYM.CRD. 0.0000000 0.0000000 8 SYM.CRD. 0.0000000 0.0000000 9 SYM.CRD. -0.8977936 0.0197490 10 SYM.CRD. -0.2605636 -0.0163554 11 SYM.CRD. 0.0000000 0.0000000 12 SYM.CRD. -0.0303391 0.0227280 13 SYM.CRD. 0.3284163 0.0084518 14 SYM.CRD. 0.2070063 0.0342924 15 SYM.CRD. -0.0328421 0.0559291 16 SYM.CRD. 0.0141924 0.0032655 17 SYM.CRD. 0.3894837 -0.0367544 18 SYM.CRD. 0.0000000 0.0000000 19 SYM.CRD. 0.3693136 -0.0389436 20 SYM.CRD. 0.0000000 0.0000000 21 SYM.CRD. 0.0000000 0.0000000 MAXIMUM GRADIENT = 0.0559291 RMS GRADIENT = 0.0229121 HESSIAN UPDATED USING THE BFGS FORMULA RADIUS OF STEP TAKEN= 0.08950 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00018869 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 5 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 6 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 7 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 8 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00131288 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.01769568 TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.08 , TOTAL = 1933.8 SECONDS ( 32.2 MIN) WALL CLOCK TIME: STEP = 0.28 , TOTAL = 3663.1 SECONDS ( 61.1 MIN) CPU UTILIZATION: STEP = 28.75%, TOTAL = 52.79% NSERCH= 36 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -0.5942684780 -0.2672015310 0.0000000000 OXYGEN 8.0 0.8230499605 -0.2842611360 0.0000000000 CARBON 6.0 0.9391952882 -1.5234968826 0.0000000000 CARBON 6.0 -0.1843220787 -2.4729741749 0.0000000000 CARBON 6.0 -2.0773419227 -1.5557346870 0.0000000000 OXYGEN 8.0 -1.6205060022 -0.3684735172 0.0000000000 HYDROGEN 1.0 1.9158621284 -1.9939099681 0.0000000000 HYDROGEN 1.0 -3.0887623639 -1.8972415217 0.0000000000 HYDROGEN 1.0 -0.0951545531 -3.5380989770 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -0.5942684780 -0.2672015310 0.0000000000 OXYGEN 8.0 0.8230499605 -0.2842611360 0.0000000000 CARBON 6.0 0.9391952882 -1.5234968826 0.0000000000 CARBON 6.0 -0.1843220787 -2.4729741749 0.0000000000 CARBON 6.0 -2.0773419227 -1.5557346870 0.0000000000 OXYGEN 8.0 -1.6205060022 -0.3684735172 0.0000000000 HYDROGEN 1.0 1.9158621284 -1.9939099681 0.0000000000 HYDROGEN 1.0 -3.0887623639 -1.8972415217 0.0000000000 HYDROGEN 1.0 -0.0951545531 -3.5380989770 0.0000000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 1 2 2.6785375 1.4174211 2 STRETCH 1 6 1.9487276 1.0312223 3 STRETCH 2 3 2.3520788 1.2446666 4 STRETCH 3 4 2.7797596 1.4709855 5 STRETCH 3 7 2.0485594 1.0840510 6 STRETCH 4 5 3.9751016 2.1035333 7 STRETCH 4 9 2.0198348 1.0688506 8 STRETCH 5 6 2.4039574 1.2721195 9 STRETCH 5 8 2.0173196 1.0675197 10 BEND 1 2 3 1.6762826 96.0439209 11 BEND 1 6 5 2.0364790 116.6816531 12 BEND 2 1 6 3.0311924 173.6745302 13 BEND 2 3 4 2.1789847 124.8466258 14 BEND 2 3 7 2.1131081 121.0721746 15 BEND 3 4 5 1.9887525 113.9471250 16 BEND 3 4 9 2.1889142 125.4155470 17 BEND 4 3 7 1.9910925 114.0811996 18 BEND 4 5 6 1.6546794 94.8061450 19 BEND 4 5 8 2.3647601 135.4907716 20 BEND 5 4 9 2.1055186 120.6373280 21 BEND 6 5 8 2.2637459 129.7030835 22 TORSION 1 2 3 4 0.0000000 0.0000000 23 TORSION 1 6 5 4 0.0000000 0.0000000 24 TORSION 2 1 6 5 0.0000000 0.0000000 25 TORSION 2 3 4 5 0.0000000 0.0000000 26 TORSION 3 2 1 6 0.0000000 0.0000000 27 TORSION 3 4 5 6 0.0000000 0.0000000 28 TORSION 7 3 4 9 0.0000000 0.0000000 29 TORSION 8 5 4 9 0.0000000 0.0000000 30 PLA.BEND 1 2 3 7 0.0000000 0.0000000 31 PLA.BEND 1 6 5 8 0.0000000 0.0000000 32 PLA.BEND 2 3 4 9 0.0000000 0.0000000 33 PLA.BEND 3 4 5 8 0.0000000 0.0000000 34 PLA.BEND 5 4 3 7 0.0000000 0.0000000 35 PLA.BEND 6 5 4 9 0.0000000 0.0000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ HYDROGEN OXYGEN CARBON CARBON 1 HYDROGEN 0.0000000 1.4174211 * 1.9823696 * 2.2435439 * 2 OXYGEN 1.4174211 * 0.0000000 1.2446666 * 2.4094114 * 3 CARBON 1.9823696 * 1.2446666 * 0.0000000 1.4709855 * 4 CARBON 2.2435439 * 2.4094114 * 1.4709855 * 0.0000000 5 CARBON 1.9646436 * 3.1668467 3.0167095 2.1035333 * 6 OXYGEN 1.0312223 * 2.4450066 * 2.8082289 * 2.5478515 * 7 HYDROGEN 3.0466831 2.0290731 * 1.0840510 * 2.1541300 * 8 HYDROGEN 2.9798540 * 4.2313097 4.0452599 2.9609528 * 9 HYDROGEN 3.3087588 3.3809112 2.2646194 * 1.0688506 * CARBON OXYGEN HYDROGEN HYDROGEN 1 HYDROGEN 1.9646436 * 1.0312223 * 3.0466831 2.9798540 * 2 OXYGEN 3.1668467 2.4450066 * 2.0290731 * 4.2313097 3 CARBON 3.0167095 2.8082289 * 1.0840510 * 4.0452599 4 CARBON 2.1035333 * 2.5478515 * 2.1541300 * 2.9609528 * 5 CARBON 0.0000000 1.2721195 * 4.0171727 1.0675197 * 6 OXYGEN 1.2721195 * 0.0000000 3.8920359 2.1196482 * 7 HYDROGEN 4.0171727 3.8920359 0.0000000 5.0055580 8 HYDROGEN 1.0675197 * 2.1196482 * 5.0055580 0.0000000 9 HYDROGEN 2.8033614 * 3.5175592 2.5354897 * 3.4138103 HYDROGEN 1 HYDROGEN 3.3087588 2 OXYGEN 3.3809112 3 CARBON 2.2646194 * 4 CARBON 1.0688506 * 5 CARBON 2.8033614 * 6 OXYGEN 3.5175592 7 HYDROGEN 2.5354897 * 8 HYDROGEN 3.4138103 9 HYDROGEN 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.08 , TOTAL = 1933.9 SECONDS ( 32.2 MIN) WALL CLOCK TIME: STEP = 0.21 , TOTAL = 3663.3 SECONDS ( 61.1 MIN) CPU UTILIZATION: STEP = 38.16%, TOTAL = 52.79% CONDITION NUMBER OF OVERLAP MATRIX IS: 2.90991772E+00 ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.16 , TOTAL = 1934.1 SECONDS ( 32.2 MIN) WALL CLOCK TIME: STEP = 0.49 , TOTAL = 3663.8 SECONDS ( 61.1 MIN) CPU UTILIZATION: STEP = 32.38%, TOTAL = 52.79% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.300399599 -265.300399599 0.004760 1.029E-04 1 0.0000 2 -265.300740792 -0.000341194 0.001681 3.280E-05 1 0.0000 3 -265.300782161 -0.000041369 0.000383 2.364E-06 1 0.0000 4 -265.300783375 -0.000001213 0.000137 1.768E-06 1 0.0000 5 -265.300783600 -0.000000226 0.000069 3.227E-07 1 0.0000 6 -265.300783629 -0.000000029 0.000018 2.449E-07 1 0.0000 7 -265.300783635 -0.000000006 0.000012 2.565E-07 1 0.0000 8 -265.300783637 -0.000000002 0.000005 5.750E-08 1 0.0000 9 -265.300783638 0.000000000 0.000002 1.361E-08 1 0.0000 10 -265.300783638 0.000000000 0.000001 1.101E-09 1 0.0000 11 -265.300783638 0.000000000 0.000000 4.222E-10 1 0.0000 12 -265.300783638 0.000000000 0.000000 7.464E-11 1 0.0000 13 -265.300783638 0.000000000 0.000000 6.783E-12 1 0.0000 14 -265.300783638 0.000000000 0.000000 1.931E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.3007836376 AFTER 14 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 15.14 , TOTAL = 1949.2 SECONDS ( 32.5 MIN) WALL CLOCK TIME: STEP = 29.23 , TOTAL = 3693.1 SECONDS ( 61.6 MIN) CPU UTILIZATION: STEP = 51.79%, TOTAL = 52.78% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.15 , TOTAL = 1949.3 SECONDS ( 32.5 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 3693.4 SECONDS ( 61.6 MIN) CPU UTILIZATION: STEP = 51.99%, TOTAL = 52.78% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.17 , TOTAL = 1949.5 SECONDS ( 32.5 MIN) WALL CLOCK TIME: STEP = 0.32 , TOTAL = 3693.7 SECONDS ( 61.6 MIN) CPU UTILIZATION: STEP = 53.12%, TOTAL = 52.78% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.300869941 -265.300869941 0.000025 6.069E-09 1 0.0000 2 -265.300869945 -0.000000004 0.000011 4.260E-09 1 0.0000 3 -265.300869946 -0.000000001 0.000006 1.148E-09 1 0.0000 4 -265.300869947 0.000000000 0.000002 1.137E-10 1 0.0000 5 -265.300869947 0.000000000 0.000001 5.274E-11 1 0.0000 6 -265.300869947 0.000000000 0.000000 9.812E-12 1 0.0000 7 -265.300869947 0.000000000 0.000000 2.976E-12 1 0.0000 8 -265.300869947 0.000000000 0.000000 8.598E-13 1 0.0000 9 -265.300869947 0.000000000 0.000000 1.121E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.3008699467 AFTER 9 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 8.42 , TOTAL = 1957.9 SECONDS ( 32.6 MIN) WALL CLOCK TIME: STEP = 17.41 , TOTAL = 3711.1 SECONDS ( 61.9 MIN) CPU UTILIZATION: STEP = 48.37%, TOTAL = 52.76% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.29 , TOTAL = 1958.2 SECONDS ( 32.6 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 3711.4 SECONDS ( 61.9 MIN) CPU UTILIZATION: STEP = 100.15%, TOTAL = 52.76% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.30 , TOTAL = 1958.5 SECONDS ( 32.6 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 3711.7 SECONDS ( 61.9 MIN) CPU UTILIZATION: STEP = 104.14%, TOTAL = 52.77% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.300956132 -265.300956132 0.000026 6.058E-09 1 0.0000 2 -265.300956136 -0.000000004 0.000011 4.277E-09 1 0.0000 3 -265.300956137 -0.000000001 0.000006 1.147E-09 1 0.0000 4 -265.300956138 0.000000000 0.000002 1.151E-10 1 0.0000 5 -265.300956138 0.000000000 0.000001 5.414E-11 1 0.0000 6 -265.300956138 0.000000000 0.000000 1.020E-11 1 0.0000 7 -265.300956138 0.000000000 0.000000 3.104E-12 1 0.0000 8 -265.300956138 0.000000000 0.000000 8.960E-13 1 0.0000 9 -265.300956138 0.000000000 0.000000 1.175E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.3009561378 AFTER 9 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 10.30 , TOTAL = 1968.8 SECONDS ( 32.8 MIN) WALL CLOCK TIME: STEP = 18.30 , TOTAL = 3730.0 SECONDS ( 62.2 MIN) CPU UTILIZATION: STEP = 56.29%, TOTAL = 52.78% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.15 , TOTAL = 1969.0 SECONDS ( 32.8 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 3730.2 SECONDS ( 62.2 MIN) CPU UTILIZATION: STEP = 51.82%, TOTAL = 52.78% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.16 , TOTAL = 1969.1 SECONDS ( 32.8 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 3730.5 SECONDS ( 62.2 MIN) CPU UTILIZATION: STEP = 55.54%, TOTAL = 52.78% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.300753073 -265.300753073 0.000074 2.044E-08 1 0.0000 2 -265.300753104 -0.000000031 0.000030 1.198E-08 1 0.0000 3 -265.300753112 -0.000000008 0.000016 4.106E-09 1 0.0000 4 -265.300753114 -0.000000002 0.000007 8.769E-10 1 0.0000 5 -265.300753115 -0.000000001 0.000003 5.296E-10 1 0.0000 6 -265.300753115 0.000000000 0.000001 1.604E-10 1 0.0000 7 -265.300753115 0.000000000 0.000000 5.373E-11 1 0.0000 8 -265.300753115 0.000000000 0.000000 2.053E-11 1 0.0000 9 -265.300753115 0.000000000 0.000000 1.318E-11 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.3007531152 AFTER 9 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 7.63 , TOTAL = 1976.8 SECONDS ( 32.9 MIN) WALL CLOCK TIME: STEP = 17.69 , TOTAL = 3748.2 SECONDS ( 62.5 MIN) CPU UTILIZATION: STEP = 43.13%, TOTAL = 52.74% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.28 , TOTAL = 1977.0 SECONDS ( 33.0 MIN) WALL CLOCK TIME: STEP = 0.28 , TOTAL = 3748.5 SECONDS ( 62.5 MIN) CPU UTILIZATION: STEP = 99.10%, TOTAL = 52.74% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.29 , TOTAL = 1977.3 SECONDS ( 33.0 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 3748.8 SECONDS ( 62.5 MIN) CPU UTILIZATION: STEP = 100.66%, TOTAL = 52.75% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.300722552 -265.300722552 0.000023 8.846E-09 1 0.0000 2 -265.300722556 -0.000000004 0.000010 4.381E-09 1 0.0000 3 -265.300722556 -0.000000001 0.000004 2.194E-09 1 0.0000 4 -265.300722556 0.000000000 0.000002 6.152E-10 1 0.0000 5 -265.300722557 0.000000000 0.000001 2.421E-10 1 0.0000 6 -265.300722557 0.000000000 0.000000 6.042E-11 1 0.0000 7 -265.300722557 0.000000000 0.000000 2.441E-11 1 0.0000 8 -265.300722557 0.000000000 0.000000 4.630E-12 1 0.0000 9 -265.300722557 0.000000000 0.000000 3.291E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.3007225565 AFTER 9 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 11.02 , TOTAL = 1988.4 SECONDS ( 33.1 MIN) WALL CLOCK TIME: STEP = 18.14 , TOTAL = 3766.9 SECONDS ( 62.8 MIN) CPU UTILIZATION: STEP = 60.76%, TOTAL = 52.78% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.34 , TOTAL = 1988.7 SECONDS ( 33.1 MIN) WALL CLOCK TIME: STEP = 0.34 , TOTAL = 3767.3 SECONDS ( 62.8 MIN) CPU UTILIZATION: STEP = 100.49%, TOTAL = 52.79% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.34 , TOTAL = 1989.0 SECONDS ( 33.2 MIN) WALL CLOCK TIME: STEP = 0.34 , TOTAL = 3767.6 SECONDS ( 62.8 MIN) CPU UTILIZATION: STEP = 101.17%, TOTAL = 52.79% Norm(a2) = 0.2566572178 Norm(b2) = 0.1701376560 Norm(a1) = 0.2609331330 Norm(b1) = 0.1695323363 Alpha(a2,b2) = 0.9723653364 Alpha(a1,b1) = 0.9692394952 Alpha(a1,a2) = 0.9991515565 Alpha(b1,b2) = 0.9983471611 Alpha(a1,b2) = 0.9725163827 Alpha(a2,b1) = 0.9667878011 Lambda 1 = 9.3794682010 Lambda 2 = 4.6766384306 Lambda sc = 0.0000000000 Lambda = 3.0000000000 DELTA ENERGY IS 0.074485085820 NSERCH= 36 ENERGY= -265.1552435 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 HYDROGEN 1.0 -0.0240558 -0.0120166 0.0000000 2 OXYGEN 8.0 -0.0080507 -0.0273621 0.0000000 3 CARBON 6.0 0.0335180 0.0528902 0.0000000 4 CARBON 6.0 -0.0953366 -0.0018479 0.0000000 5 CARBON 6.0 0.0501062 -0.0531478 0.0000000 6 OXYGEN 8.0 0.0400105 0.0417563 0.0000000 7 HYDROGEN 1.0 0.0005062 0.0020317 0.0000000 8 HYDROGEN 1.0 0.0013272 -0.0029128 0.0000000 9 HYDROGEN 1.0 0.0019751 0.0006089 0.0000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 SYM.CRD. 2.2070435 -0.0097471 2 SYM.CRD. 0.0092968 -0.0351719 3 SYM.CRD. 0.5565675 -0.0066369 4 SYM.CRD. 0.4943032 0.0018241 5 SYM.CRD. -3.0152640 0.0220960 6 SYM.CRD. -1.3286183 -0.0101688 7 SYM.CRD. 0.0000000 0.0000000 8 SYM.CRD. 0.0000000 0.0000000 9 SYM.CRD. -0.9084049 0.0158744 10 SYM.CRD. -0.2647161 -0.0147301 11 SYM.CRD. 0.0000000 0.0000000 12 SYM.CRD. -0.0437717 0.0215990 13 SYM.CRD. 0.3323988 0.0096814 14 SYM.CRD. 0.2013334 0.0319521 15 SYM.CRD. -0.0337794 0.0511872 16 SYM.CRD. 0.0242521 0.0074447 17 SYM.CRD. 0.4012636 -0.0357975 18 SYM.CRD. 0.0000000 0.0000000 19 SYM.CRD. 0.3934607 -0.0344339 20 SYM.CRD. 0.0000000 0.0000000 21 SYM.CRD. 0.0000000 0.0000000 MAXIMUM GRADIENT = 0.0511872 RMS GRADIENT = 0.0208897 HESSIAN UPDATED USING THE BFGS FORMULA RADIUS OF STEP TAKEN= 0.08858 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00017389 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 5 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 6 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 7 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 8 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 9 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 10 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 11 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 12 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 13 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 14 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 15 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 16 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 17 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 18 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00125415 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.01663965 TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.67 , TOTAL = 1989.7 SECONDS ( 33.2 MIN) WALL CLOCK TIME: STEP = 0.67 , TOTAL = 3768.3 SECONDS ( 62.8 MIN) CPU UTILIZATION: STEP = 100.72%, TOTAL = 52.80% NSERCH= 37 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -0.5965803029 -0.2710048468 0.0000000000 OXYGEN 8.0 0.8279182504 -0.2833673581 0.0000000000 CARBON 6.0 0.9470728439 -1.5213608946 0.0000000000 CARBON 6.0 -0.1694618906 -2.4816247685 0.0000000000 CARBON 6.0 -2.0995430734 -1.5493625787 0.0000000000 OXYGEN 8.0 -1.6245446397 -0.3706062777 0.0000000000 HYDROGEN 1.0 1.9233315602 -1.9932521740 0.0000000000 HYDROGEN 1.0 -3.1208178384 -1.8638580231 0.0000000000 HYDROGEN 1.0 -0.0878129909 -3.5469767162 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -0.5965803029 -0.2710048468 0.0000000000 OXYGEN 8.0 0.8279182504 -0.2833673581 0.0000000000 CARBON 6.0 0.9470728439 -1.5213608946 0.0000000000 CARBON 6.0 -0.1694618906 -2.4816247685 0.0000000000 CARBON 6.0 -2.0995430734 -1.5493625787 0.0000000000 OXYGEN 8.0 -1.6245446397 -0.3706062777 0.0000000000 HYDROGEN 1.0 1.9233315602 -1.9932521740 0.0000000000 HYDROGEN 1.0 -3.1208178384 -1.8638580231 0.0000000000 HYDROGEN 1.0 -0.0878129909 -3.5469767162 0.0000000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 1 2 2.6920133 1.4245522 2 STRETCH 1 6 1.9516681 1.0327784 3 STRETCH 2 3 2.3502797 1.2437145 4 STRETCH 3 4 2.7829425 1.4726699 5 STRETCH 3 7 2.0490787 1.0843258 6 STRETCH 4 5 4.0505104 2.1434379 7 STRETCH 4 9 2.0191272 1.0684762 8 STRETCH 5 6 2.4015807 1.2708619 9 STRETCH 5 8 2.0193643 1.0686017 10 BEND 1 2 3 1.6754272 95.9949075 11 BEND 1 6 5 2.0504472 117.4819696 12 BEND 2 1 6 3.0363240 173.9685487 13 BEND 2 3 4 2.1851374 125.1991505 14 BEND 2 3 7 2.1170018 121.2952702 15 BEND 3 4 5 1.9813298 113.5218346 16 BEND 3 4 9 2.2045992 126.3142303 17 BEND 4 3 7 1.9810461 113.5055793 18 BEND 4 5 6 1.6377051 93.8335892 19 BEND 4 5 8 2.3928946 137.1027614 20 BEND 5 4 9 2.0972563 120.1639352 21 BEND 6 5 8 2.2525856 129.0636494 22 TORSION 1 2 3 4 0.0000000 0.0000000 23 TORSION 1 6 5 4 0.0000000 0.0000000 24 TORSION 2 1 6 5 0.0000000 0.0000000 25 TORSION 2 3 4 5 0.0000000 0.0000009 26 TORSION 3 2 1 6 0.0000000 0.0000000 27 TORSION 3 4 5 6 0.0000000 0.0000000 28 TORSION 7 3 4 9 0.0000000 0.0000000 29 TORSION 8 5 4 9 0.0000000 0.0000000 30 PLA.BEND 1 2 3 7 0.0000000 0.0000000 31 PLA.BEND 1 6 5 8 0.0000000 0.0000000 32 PLA.BEND 2 3 4 9 0.0000000 0.0000000 33 PLA.BEND 3 4 5 8 0.0000000 0.0000000 34 PLA.BEND 5 4 3 7 0.0000000 0.0000000 35 PLA.BEND 6 5 4 9 0.0000000 0.0000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ HYDROGEN OXYGEN CARBON CARBON 1 HYDROGEN 0.0000000 1.4245522 * 1.9865184 * 2.2515041 * 2 OXYGEN 1.4245522 * 0.0000000 1.2437145 * 2.4139393 * 3 CARBON 1.9865184 * 1.2437145 * 0.0000000 1.4726699 * 4 CARBON 2.2515041 * 2.4139393 * 1.4726699 * 0.0000000 5 CARBON 1.9730929 * 3.1894786 3.0467446 2.1434379 * 6 OXYGEN 1.0327784 * 2.4540140 * 2.8173485 * 2.5639159 * 7 HYDROGEN 3.0522273 2.0306739 * 1.0843258 * 2.1490212 * 8 HYDROGEN 2.9847875 * 4.2532890 4.0822835 3.0153172 9 HYDROGEN 3.3152430 3.3896474 2.2746666 * 1.0684762 * CARBON OXYGEN HYDROGEN HYDROGEN 1 HYDROGEN 1.9730929 * 1.0327784 * 3.0522273 2.9847875 * 2 OXYGEN 3.1894786 2.4540140 * 2.0306739 * 4.2532890 3 CARBON 3.0467446 2.8173485 * 1.0843258 * 4.0822835 4 CARBON 2.1434379 * 2.5639159 * 2.1490212 * 3.0153172 5 CARBON 0.0000000 1.2708619 * 4.0472902 1.0686017 * 6 OXYGEN 1.2708619 * 0.0000000 3.9013338 2.1139144 * 7 HYDROGEN 4.0472902 3.9013338 0.0000000 5.0458088 8 HYDROGEN 1.0686017 * 2.1139144 * 5.0458088 0.0000000 9 HYDROGEN 2.8350521 * 3.5285795 2.5414095 * 3.4687183 HYDROGEN 1 HYDROGEN 3.3152430 2 OXYGEN 3.3896474 3 CARBON 2.2746666 * 4 CARBON 1.0684762 * 5 CARBON 2.8350521 * 6 OXYGEN 3.5285795 7 HYDROGEN 2.5414095 * 8 HYDROGEN 3.4687183 9 HYDROGEN 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.21 , TOTAL = 1989.9 SECONDS ( 33.2 MIN) WALL CLOCK TIME: STEP = 0.21 , TOTAL = 3768.5 SECONDS ( 62.8 MIN) CPU UTILIZATION: STEP = 100.55%, TOTAL = 52.80% CONDITION NUMBER OF OVERLAP MATRIX IS: 2.89449178E+00 ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.48 , TOTAL = 1990.4 SECONDS ( 33.2 MIN) WALL CLOCK TIME: STEP = 0.49 , TOTAL = 3769.0 SECONDS ( 62.8 MIN) CPU UTILIZATION: STEP = 97.59%, TOTAL = 52.81% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.290283069 -265.290283069 0.004303 9.069E-05 1 0.0000 2 -265.290583494 -0.000300425 0.001709 2.987E-05 1 0.0000 3 -265.290620757 -0.000037263 0.000352 2.090E-06 1 0.0000 4 -265.290621921 -0.000001165 0.000160 1.501E-06 1 0.0000 5 -265.290622168 -0.000000246 0.000066 3.666E-07 1 0.0000 6 -265.290622201 -0.000000033 0.000022 3.246E-07 1 0.0000 7 -265.290622210 -0.000000009 0.000011 2.197E-07 1 0.0000 8 -265.290622212 -0.000000003 0.000006 4.652E-08 1 0.0000 9 -265.290622213 0.000000000 0.000002 1.089E-08 1 0.0000 10 -265.290622213 0.000000000 0.000002 9.751E-10 1 0.0000 11 -265.290622213 0.000000000 0.000000 3.318E-10 1 0.0000 12 -265.290622213 0.000000000 0.000000 3.235E-10 1 0.0000 13 -265.290622213 0.000000000 0.000000 3.265E-11 1 0.0000 14 -265.290622213 0.000000000 0.000000 6.931E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.2906222130 AFTER 14 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 13.70 , TOTAL = 2004.1 SECONDS ( 33.4 MIN) WALL CLOCK TIME: STEP = 26.42 , TOTAL = 3795.4 SECONDS ( 63.3 MIN) CPU UTILIZATION: STEP = 51.85%, TOTAL = 52.80% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.13 , TOTAL = 2004.2 SECONDS ( 33.4 MIN) WALL CLOCK TIME: STEP = 0.38 , TOTAL = 3795.8 SECONDS ( 63.3 MIN) CPU UTILIZATION: STEP = 34.43%, TOTAL = 52.80% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.12 , TOTAL = 2004.3 SECONDS ( 33.4 MIN) WALL CLOCK TIME: STEP = 0.32 , TOTAL = 3796.1 SECONDS ( 63.3 MIN) CPU UTILIZATION: STEP = 37.96%, TOTAL = 52.80% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.290707014 -265.290707014 0.000026 6.049E-09 1 0.0000 2 -265.290707019 -0.000000004 0.000011 4.233E-09 1 0.0000 3 -265.290707020 -0.000000001 0.000007 1.217E-09 1 0.0000 4 -265.290707020 0.000000000 0.000002 1.101E-10 1 0.0000 5 -265.290707020 0.000000000 0.000001 5.513E-11 1 0.0000 6 -265.290707020 0.000000000 0.000000 1.216E-11 1 0.0000 7 -265.290707020 0.000000000 0.000000 3.856E-12 1 0.0000 8 -265.290707020 0.000000000 0.000000 1.192E-12 1 0.0000 9 -265.290707020 0.000000000 0.000000 1.399E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.2907070201 AFTER 9 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 12.85 , TOTAL = 2017.2 SECONDS ( 33.6 MIN) WALL CLOCK TIME: STEP = 18.66 , TOTAL = 3814.7 SECONDS ( 63.6 MIN) CPU UTILIZATION: STEP = 68.87%, TOTAL = 52.88% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.28 , TOTAL = 2017.5 SECONDS ( 33.6 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 3815.0 SECONDS ( 63.6 MIN) CPU UTILIZATION: STEP = 96.40%, TOTAL = 52.88% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.30 , TOTAL = 2017.8 SECONDS ( 33.6 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 3815.3 SECONDS ( 63.6 MIN) CPU UTILIZATION: STEP = 104.09%, TOTAL = 52.89% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.290791706 -265.290791706 0.000026 6.061E-09 1 0.0000 2 -265.290791710 -0.000000004 0.000011 4.279E-09 1 0.0000 3 -265.290791711 -0.000000001 0.000007 1.225E-09 1 0.0000 4 -265.290791712 0.000000000 0.000002 1.121E-10 1 0.0000 5 -265.290791712 0.000000000 0.000001 5.650E-11 1 0.0000 6 -265.290791712 0.000000000 0.000000 1.257E-11 1 0.0000 7 -265.290791712 0.000000000 0.000000 3.992E-12 1 0.0000 8 -265.290791712 0.000000000 0.000000 1.235E-12 1 0.0000 9 -265.290791712 0.000000000 0.000000 1.450E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.2907917118 AFTER 9 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 10.72 , TOTAL = 2028.5 SECONDS ( 33.8 MIN) WALL CLOCK TIME: STEP = 17.35 , TOTAL = 3832.7 SECONDS ( 63.9 MIN) CPU UTILIZATION: STEP = 61.78%, TOTAL = 52.93% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.15 , TOTAL = 2028.6 SECONDS ( 33.8 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 3833.0 SECONDS ( 63.9 MIN) CPU UTILIZATION: STEP = 52.19%, TOTAL = 52.93% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.15 , TOTAL = 2028.8 SECONDS ( 33.8 MIN) WALL CLOCK TIME: STEP = 0.31 , TOTAL = 3833.3 SECONDS ( 63.9 MIN) CPU UTILIZATION: STEP = 47.68%, TOTAL = 52.93% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.290589499 -265.290589499 0.000076 2.164E-08 1 0.0000 2 -265.290589532 -0.000000033 0.000030 1.246E-08 1 0.0000 3 -265.290589540 -0.000000008 0.000017 4.785E-09 1 0.0000 4 -265.290589543 -0.000000002 0.000007 8.924E-10 1 0.0000 5 -265.290589543 -0.000000001 0.000003 5.511E-10 1 0.0000 6 -265.290589543 0.000000000 0.000001 2.003E-10 1 0.0000 7 -265.290589543 0.000000000 0.000000 6.517E-11 1 0.0000 8 -265.290589543 0.000000000 0.000000 3.184E-11 1 0.0000 9 -265.290589543 0.000000000 0.000000 1.404E-11 1 0.0000 10 -265.290589543 0.000000000 0.000000 7.187E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.2905895435 AFTER 10 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 10.00 , TOTAL = 2038.8 SECONDS ( 34.0 MIN) WALL CLOCK TIME: STEP = 20.79 , TOTAL = 3854.1 SECONDS ( 64.2 MIN) CPU UTILIZATION: STEP = 48.11%, TOTAL = 52.90% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.17 , TOTAL = 2039.0 SECONDS ( 34.0 MIN) WALL CLOCK TIME: STEP = 0.35 , TOTAL = 3854.4 SECONDS ( 64.2 MIN) CPU UTILIZATION: STEP = 48.90%, TOTAL = 52.90% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.16 , TOTAL = 2039.1 SECONDS ( 34.0 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 3854.7 SECONDS ( 64.2 MIN) CPU UTILIZATION: STEP = 54.58%, TOTAL = 52.90% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.290556830 -265.290556830 0.000025 8.731E-09 1 0.0000 2 -265.290556834 -0.000000004 0.000011 3.976E-09 1 0.0000 3 -265.290556835 -0.000000001 0.000004 2.420E-09 1 0.0000 4 -265.290556835 0.000000000 0.000002 5.885E-10 1 0.0000 5 -265.290556836 0.000000000 0.000001 2.347E-10 1 0.0000 6 -265.290556836 0.000000000 0.000000 6.999E-11 1 0.0000 7 -265.290556836 0.000000000 0.000000 2.935E-11 1 0.0000 8 -265.290556836 0.000000000 0.000000 6.695E-12 1 0.0000 9 -265.290556836 0.000000000 0.000000 3.191E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.2905568356 AFTER 9 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 10.25 , TOTAL = 2049.4 SECONDS ( 34.2 MIN) WALL CLOCK TIME: STEP = 18.66 , TOTAL = 3873.4 SECONDS ( 64.6 MIN) CPU UTILIZATION: STEP = 54.92%, TOTAL = 52.91% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.16 , TOTAL = 2049.5 SECONDS ( 34.2 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 3873.7 SECONDS ( 64.6 MIN) CPU UTILIZATION: STEP = 55.43%, TOTAL = 52.91% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.13 , TOTAL = 2049.7 SECONDS ( 34.2 MIN) WALL CLOCK TIME: STEP = 0.26 , TOTAL = 3873.9 SECONDS ( 64.6 MIN) CPU UTILIZATION: STEP = 50.76%, TOTAL = 52.91% Norm(a2) = 0.2511227000 Norm(b2) = 0.1710777148 Norm(a1) = 0.2566572178 Norm(b1) = 0.1701376560 Alpha(a2,b2) = 0.9731447976 Alpha(a1,b1) = 0.9723653364 Alpha(a1,a2) = 0.9993814769 Alpha(b1,b2) = 0.9991522139 Alpha(a1,b2) = 0.9735363286 Alpha(a2,b1) = 0.9705475769 Lambda 1 = 9.9162624603 Lambda 2 = 4.7266368615 Lambda sc = 0.0000000000 Lambda = 3.0000000000 DELTA ENERGY IS 0.069619532118 NSERCH= 37 ENERGY= -265.1601073 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 HYDROGEN 1.0 -0.0227709 -0.0104370 0.0000000 2 OXYGEN 8.0 -0.0075547 -0.0268096 0.0000000 3 CARBON 6.0 0.0387900 0.0540241 0.0000000 4 CARBON 6.0 -0.0901519 -0.0071621 0.0000000 5 CARBON 6.0 0.0347413 -0.0489657 0.0000000 6 OXYGEN 8.0 0.0416008 0.0407584 0.0000000 7 HYDROGEN 1.0 0.0003681 0.0020486 0.0000000 8 HYDROGEN 1.0 0.0020240 -0.0038086 0.0000000 9 HYDROGEN 1.0 0.0029532 0.0003520 0.0000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 SYM.CRD. 2.2335024 -0.0034451 2 SYM.CRD. 0.0225102 -0.0325879 3 SYM.CRD. 0.5606722 -0.0039511 4 SYM.CRD. 0.4983047 0.0044104 5 SYM.CRD. -3.0255395 0.0166255 6 SYM.CRD. -1.3255074 -0.0142512 7 SYM.CRD. 0.0000000 0.0000000 8 SYM.CRD. 0.0000000 0.0000000 9 SYM.CRD. -0.9163584 0.0137214 10 SYM.CRD. -0.2687735 -0.0132292 11 SYM.CRD. 0.0000000 0.0000000 12 SYM.CRD. -0.0584154 0.0212950 13 SYM.CRD. 0.3358588 0.0114068 14 SYM.CRD. 0.1945631 0.0312623 15 SYM.CRD. -0.0349911 0.0481482 16 SYM.CRD. 0.0347567 0.0138069 17 SYM.CRD. 0.4136081 -0.0341627 18 SYM.CRD. 0.0000000 0.0000000 19 SYM.CRD. 0.4170881 -0.0309154 20 SYM.CRD. 0.0000000 0.0000000 21 SYM.CRD. 0.0000000 0.0000000 MAXIMUM GRADIENT = 0.0481482 RMS GRADIENT = 0.0196933 HESSIAN UPDATED USING THE BFGS FORMULA RADIUS OF STEP TAKEN= 0.08703 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00018806 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000004 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 5 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 6 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 7 IS 0.00000004 THE ROOT MEAN SQUARE ERROR IN ITERATION 8 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 9 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00047344 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00648192 TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.17 , TOTAL = 2049.8 SECONDS ( 34.2 MIN) WALL CLOCK TIME: STEP = 0.34 , TOTAL = 3874.3 SECONDS ( 64.6 MIN) CPU UTILIZATION: STEP = 49.64%, TOTAL = 52.91% NSERCH= 38 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -0.5992453999 -0.2749178389 0.0000000000 OXYGEN 8.0 0.8308007613 -0.2834206261 0.0000000000 CARBON 6.0 0.9549553552 -1.5199160445 0.0000000000 CARBON 6.0 -0.1533839833 -2.4910478263 0.0000000000 CARBON 6.0 -2.1187436108 -1.5430844222 0.0000000000 OXYGEN 8.0 -1.6298116064 -0.3707244671 0.0000000000 HYDROGEN 1.0 1.9313598286 -1.9922215441 0.0000000000 HYDROGEN 1.0 -3.1499706982 -1.8286133931 0.0000000000 HYDROGEN 1.0 -0.0828553606 -3.5563756137 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -0.5992453999 -0.2749178389 0.0000000000 OXYGEN 8.0 0.8308007613 -0.2834206261 0.0000000000 CARBON 6.0 0.9549553552 -1.5199160445 0.0000000000 CARBON 6.0 -0.1533839833 -2.4910478263 0.0000000000 CARBON 6.0 -2.1187436108 -1.5430844222 0.0000000000 OXYGEN 8.0 -1.6298116064 -0.3707244671 0.0000000000 HYDROGEN 1.0 1.9313598286 -1.9922215441 0.0000000000 HYDROGEN 1.0 -3.1499706982 -1.8286133931 0.0000000000 HYDROGEN 1.0 -0.0828553606 -3.5563756137 0.0000000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 1 2 2.7024432 1.4300714 2 STRETCH 1 6 1.9558852 1.0350100 3 STRETCH 2 3 2.3483868 1.2427129 4 STRETCH 3 4 2.7847105 1.4736055 5 STRETCH 3 7 2.0496674 1.0846373 6 STRETCH 4 5 4.1234467 2.1820342 7 STRETCH 4 9 2.0175846 1.0676599 8 STRETCH 5 6 2.4003852 1.2702293 9 STRETCH 5 8 2.0220563 1.0700262 10 BEND 1 2 3 1.6768151 96.0744292 11 BEND 1 6 5 2.0586121 117.9497857 12 BEND 2 1 6 3.0429483 174.3480953 13 BEND 2 3 4 2.1902350 125.4912216 14 BEND 2 3 7 2.1214076 121.5477045 15 BEND 3 4 5 1.9726642 113.0253356 16 BEND 3 4 9 2.2242008 127.4373204 17 BEND 4 3 7 1.9715427 112.9610740 18 BEND 4 5 6 1.6250958 93.1111326 19 BEND 4 5 8 2.4220602 138.7738293 20 BEND 5 4 9 2.0863202 119.5373440 21 BEND 6 5 8 2.2360292 128.1150381 22 TORSION 1 2 3 4 0.0000000 0.0000000 23 TORSION 1 6 5 4 0.0000000 0.0000009 24 TORSION 2 1 6 5 0.0000000 0.0000000 25 TORSION 2 3 4 5 0.0000000 0.0000000 26 TORSION 3 2 1 6 0.0000000 0.0000000 27 TORSION 3 4 5 6 0.0000000 0.0000000 28 TORSION 7 3 4 9 0.0000000 0.0000000 29 TORSION 8 5 4 9 0.0000000 0.0000000 30 PLA.BEND 1 2 3 7 0.0000000 0.0000000 31 PLA.BEND 1 6 5 8 0.0000000 0.0000000 32 PLA.BEND 2 3 4 9 0.0000000 0.0000000 33 PLA.BEND 3 4 5 8 0.0000000 0.0000000 34 PLA.BEND 5 4 3 7 0.0000000 0.0000000 35 PLA.BEND 6 5 4 9 0.0000000 0.0000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ HYDROGEN OXYGEN CARBON CARBON 1 HYDROGEN 0.0000000 1.4300714 * 1.9913715 * 2.2605363 * 2 OXYGEN 1.4300714 * 0.0000000 1.2427129 * 2.4170721 * 3 CARBON 1.9913715 * 1.2427129 * 0.0000000 1.4736055 * 4 CARBON 2.2605363 * 2.4170721 * 1.4736055 * 0.0000000 5 CARBON 1.9791719 * 3.2072675 3.0737863 2.1820342 * 6 OXYGEN 1.0350100 * 2.4621607 * 2.8287208 * 2.5837201 * 7 HYDROGEN 3.0582830 2.0325429 * 1.0846373 * 2.1435915 * 8 HYDROGEN 2.9866653 * 4.2701478 4.1165170 3.0689333 9 HYDROGEN 3.3218404 3.3980880 2.2856550 * 1.0676599 * CARBON OXYGEN HYDROGEN HYDROGEN 1 HYDROGEN 1.9791719 * 1.0350100 * 3.0582830 2.9866653 * 2 OXYGEN 3.2072675 2.4621607 * 2.0325429 * 4.2701478 3 CARBON 3.0737863 2.8287208 * 1.0846373 * 4.1165170 4 CARBON 2.1820342 * 2.5837201 * 2.1435915 * 3.0689333 5 CARBON 0.0000000 1.2702293 * 4.0749309 1.0700262 * 6 OXYGEN 1.2702293 * 0.0000000 3.9129522 2.1062582 * 7 HYDROGEN 4.0749309 3.9129522 0.0000000 5.0839638 8 HYDROGEN 1.0700262 * 2.1062582 * 5.0839638 0.0000000 9 HYDROGEN 2.8632468 * 3.5413905 2.5502237 * 3.5202782 HYDROGEN 1 HYDROGEN 3.3218404 2 OXYGEN 3.3980880 3 CARBON 2.2856550 * 4 CARBON 1.0676599 * 5 CARBON 2.8632468 * 6 OXYGEN 3.5413905 7 HYDROGEN 2.5502237 * 8 HYDROGEN 3.5202782 9 HYDROGEN 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.10 , TOTAL = 2049.9 SECONDS ( 34.2 MIN) WALL CLOCK TIME: STEP = 0.21 , TOTAL = 3874.5 SECONDS ( 64.6 MIN) CPU UTILIZATION: STEP = 47.94%, TOTAL = 52.91% CONDITION NUMBER OF OVERLAP MATRIX IS: 2.88170549E+00 ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.25 , TOTAL = 2050.2 SECONDS ( 34.2 MIN) WALL CLOCK TIME: STEP = 0.49 , TOTAL = 3875.0 SECONDS ( 64.6 MIN) CPU UTILIZATION: STEP = 50.52%, TOTAL = 52.91% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.281060876 -265.281060876 0.004283 7.709E-05 1 0.0000 2 -265.281313183 -0.000252307 0.001704 2.579E-05 1 0.0000 3 -265.281345151 -0.000031968 0.000401 2.246E-06 1 0.0000 4 -265.281346386 -0.000001234 0.000233 2.480E-06 1 0.0000 5 -265.281346753 -0.000000367 0.000111 6.574E-07 1 0.0000 6 -265.281346835 -0.000000082 0.000040 6.059E-07 1 0.0000 7 -265.281346866 -0.000000031 0.000015 1.454E-07 1 0.0000 8 -265.281346871 -0.000000004 0.000007 2.956E-08 1 0.0000 9 -265.281346871 -0.000000001 0.000004 7.567E-09 1 0.0000 10 -265.281346872 0.000000000 0.000001 1.949E-09 1 0.0000 11 -265.281346872 0.000000000 0.000000 2.527E-09 1 0.0000 12 -265.281346872 0.000000000 0.000000 4.807E-10 1 0.0000 13 -265.281346872 0.000000000 0.000000 8.499E-11 1 0.0000 14 -265.281346872 0.000000000 0.000000 2.939E-12 1 0.0000 15 -265.281346872 0.000000000 0.000000 5.754E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.2813468715 AFTER 15 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 16.48 , TOTAL = 2066.7 SECONDS ( 34.4 MIN) WALL CLOCK TIME: STEP = 29.60 , TOTAL = 3904.6 SECONDS ( 65.1 MIN) CPU UTILIZATION: STEP = 55.68%, TOTAL = 52.93% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.31 , TOTAL = 2067.0 SECONDS ( 34.4 MIN) WALL CLOCK TIME: STEP = 0.31 , TOTAL = 3904.9 SECONDS ( 65.1 MIN) CPU UTILIZATION: STEP = 99.17%, TOTAL = 52.93% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.33 , TOTAL = 2067.3 SECONDS ( 34.5 MIN) WALL CLOCK TIME: STEP = 0.32 , TOTAL = 3905.2 SECONDS ( 65.1 MIN) CPU UTILIZATION: STEP = 101.78%, TOTAL = 52.94% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.281430551 -265.281430551 0.000027 6.199E-09 1 0.0000 2 -265.281430555 -0.000000005 0.000011 4.574E-09 1 0.0000 3 -265.281430557 -0.000000001 0.000007 1.406E-09 1 0.0000 4 -265.281430557 0.000000000 0.000003 1.321E-10 1 0.0000 5 -265.281430557 0.000000000 0.000001 7.516E-11 1 0.0000 6 -265.281430557 0.000000000 0.000000 2.005E-11 1 0.0000 7 -265.281430557 0.000000000 0.000000 6.623E-12 1 0.0000 8 -265.281430557 0.000000000 0.000000 2.249E-12 1 0.0000 9 -265.281430557 0.000000000 0.000000 2.195E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.2814305571 AFTER 9 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 9.82 , TOTAL = 2077.1 SECONDS ( 34.6 MIN) WALL CLOCK TIME: STEP = 17.81 , TOTAL = 3923.0 SECONDS ( 65.4 MIN) CPU UTILIZATION: STEP = 55.15%, TOTAL = 52.95% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.33 , TOTAL = 2077.5 SECONDS ( 34.6 MIN) WALL CLOCK TIME: STEP = 0.34 , TOTAL = 3923.3 SECONDS ( 65.4 MIN) CPU UTILIZATION: STEP = 97.21%, TOTAL = 52.95% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.33 , TOTAL = 2077.8 SECONDS ( 34.6 MIN) WALL CLOCK TIME: STEP = 0.33 , TOTAL = 3923.7 SECONDS ( 65.4 MIN) CPU UTILIZATION: STEP = 101.52%, TOTAL = 52.96% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.281514124 -265.281514124 0.000027 6.152E-09 1 0.0000 2 -265.281514128 -0.000000005 0.000011 4.550E-09 1 0.0000 3 -265.281514129 -0.000000001 0.000007 1.382E-09 1 0.0000 4 -265.281514130 0.000000000 0.000003 1.331E-10 1 0.0000 5 -265.281514130 0.000000000 0.000001 7.845E-11 1 0.0000 6 -265.281514130 0.000000000 0.000000 2.108E-11 1 0.0000 7 -265.281514130 0.000000000 0.000000 6.990E-12 1 0.0000 8 -265.281514130 0.000000000 0.000000 2.378E-12 1 0.0000 9 -265.281514130 0.000000000 0.000000 2.313E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.2815141299 AFTER 9 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 10.67 , TOTAL = 2088.5 SECONDS ( 34.8 MIN) WALL CLOCK TIME: STEP = 17.59 , TOTAL = 3941.3 SECONDS ( 65.7 MIN) CPU UTILIZATION: STEP = 60.65%, TOTAL = 52.99% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.29 , TOTAL = 2088.8 SECONDS ( 34.8 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 3941.5 SECONDS ( 65.7 MIN) CPU UTILIZATION: STEP = 100.16%, TOTAL = 52.99% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.30 , TOTAL = 2089.0 SECONDS ( 34.8 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 3941.8 SECONDS ( 65.7 MIN) CPU UTILIZATION: STEP = 104.15%, TOTAL = 53.00% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.281312121 -265.281312121 0.000080 2.299E-08 1 0.0000 2 -265.281312156 -0.000000035 0.000033 1.376E-08 1 0.0000 3 -265.281312166 -0.000000009 0.000019 5.992E-09 1 0.0000 4 -265.281312169 -0.000000003 0.000008 1.104E-09 1 0.0000 5 -265.281312169 -0.000000001 0.000003 6.735E-10 1 0.0000 6 -265.281312169 0.000000000 0.000001 2.626E-10 1 0.0000 7 -265.281312169 0.000000000 0.000000 8.555E-11 1 0.0000 8 -265.281312169 0.000000000 0.000000 4.709E-11 1 0.0000 9 -265.281312169 0.000000000 0.000000 1.573E-11 1 0.0000 10 -265.281312169 0.000000000 0.000000 7.762E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.2813121694 AFTER 10 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 12.19 , TOTAL = 2101.2 SECONDS ( 35.0 MIN) WALL CLOCK TIME: STEP = 21.17 , TOTAL = 3963.0 SECONDS ( 66.1 MIN) CPU UTILIZATION: STEP = 57.59%, TOTAL = 53.02% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.13 , TOTAL = 2101.4 SECONDS ( 35.0 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 3963.3 SECONDS ( 66.1 MIN) CPU UTILIZATION: STEP = 45.04%, TOTAL = 53.02% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.19 , TOTAL = 2101.6 SECONDS ( 35.0 MIN) WALL CLOCK TIME: STEP = 0.33 , TOTAL = 3963.6 SECONDS ( 66.1 MIN) CPU UTILIZATION: STEP = 57.39%, TOTAL = 53.02% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.281277421 -265.281277421 0.000025 8.570E-09 1 0.0000 2 -265.281277425 -0.000000004 0.000011 3.741E-09 1 0.0000 3 -265.281277426 -0.000000001 0.000005 2.567E-09 1 0.0000 4 -265.281277426 0.000000000 0.000002 6.083E-10 1 0.0000 5 -265.281277426 0.000000000 0.000001 2.373E-10 1 0.0000 6 -265.281277426 0.000000000 0.000000 7.159E-11 1 0.0000 7 -265.281277426 0.000000000 0.000000 2.797E-11 1 0.0000 8 -265.281277426 0.000000000 0.000000 6.850E-12 1 0.0000 9 -265.281277426 0.000000000 0.000000 2.539E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.2812774263 AFTER 9 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 12.33 , TOTAL = 2113.9 SECONDS ( 35.2 MIN) WALL CLOCK TIME: STEP = 20.36 , TOTAL = 3984.0 SECONDS ( 66.4 MIN) CPU UTILIZATION: STEP = 60.55%, TOTAL = 53.06% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.35 , TOTAL = 2114.2 SECONDS ( 35.2 MIN) WALL CLOCK TIME: STEP = 0.35 , TOTAL = 3984.3 SECONDS ( 66.4 MIN) CPU UTILIZATION: STEP = 100.42%, TOTAL = 53.06% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.30 , TOTAL = 2114.5 SECONDS ( 35.2 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 3984.6 SECONDS ( 66.4 MIN) CPU UTILIZATION: STEP = 102.01%, TOTAL = 53.07% Norm(a2) = 0.2465856859 Norm(b2) = 0.1690996351 Norm(a1) = 0.2511227000 Norm(b1) = 0.1710777148 Alpha(a2,b2) = 0.9769820546 Alpha(a1,b1) = 0.9731447976 Alpha(a1,a2) = 0.9996096430 Alpha(b1,b2) = 0.9988936586 Alpha(a1,b2) = 0.9756841892 Alpha(a2,b1) = 0.9732663612 Lambda 1 = 10.2753935976 Lambda 2 = 4.5109960671 Lambda sc = 0.0000000000 Lambda = 3.0000000000 DELTA ENERGY IS 0.065413940616 NSERCH= 38 ENERGY= -265.1640542 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 HYDROGEN 1.0 -0.0166945 -0.0095131 0.0000000 2 OXYGEN 8.0 -0.0083435 -0.0233683 0.0000000 3 CARBON 6.0 0.0384177 0.0538550 0.0000000 4 CARBON 6.0 -0.0810347 -0.0116541 0.0000000 5 CARBON 6.0 0.0315017 -0.0441780 0.0000000 6 OXYGEN 8.0 0.0346332 0.0344791 0.0000000 7 HYDROGEN 1.0 -0.0001815 0.0011231 0.0000000 8 HYDROGEN 1.0 0.0004166 -0.0015858 0.0000000 9 HYDROGEN 1.0 0.0012849 0.0008419 0.0000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 SYM.CRD. 2.2599612 0.0009556 2 SYM.CRD. 0.0341657 -0.0308878 3 SYM.CRD. 0.5653212 -0.0032385 4 SYM.CRD. 0.4997138 0.0066924 5 SYM.CRD. -3.0346313 0.0137213 6 SYM.CRD. -1.3217014 -0.0097021 7 SYM.CRD. 0.0000000 0.0000000 8 SYM.CRD. 0.0000000 0.0000000 9 SYM.CRD. -0.9242358 0.0101038 10 SYM.CRD. -0.2740429 -0.0128159 11 SYM.CRD. 0.0000000 0.0000000 12 SYM.CRD. -0.0749608 0.0190358 13 SYM.CRD. 0.3404911 0.0119266 14 SYM.CRD. 0.1847114 0.0262402 15 SYM.CRD. -0.0349860 0.0432192 16 SYM.CRD. 0.0429026 0.0134460 17 SYM.CRD. 0.4246942 -0.0338027 18 SYM.CRD. 0.0000000 0.0000000 19 SYM.CRD. 0.4392929 -0.0270182 20 SYM.CRD. 0.0000000 0.0000000 21 SYM.CRD. 0.0000000 0.0000000 MAXIMUM GRADIENT = 0.0432192 RMS GRADIENT = 0.0178265 HESSIAN UPDATED USING THE BFGS FORMULA RADIUS OF STEP TAKEN= 0.08979 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00011173 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 5 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 6 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 7 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 8 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 9 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 10 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 11 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 12 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 13 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 14 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 15 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 16 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 17 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 18 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 19 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 20 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 21 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 22 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 23 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 24 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 25 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 26 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 27 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 28 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 29 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 30 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 31 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 32 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 33 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 34 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 35 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 36 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 37 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 38 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 39 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 40 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 41 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 42 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 43 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 44 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 45 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 46 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 47 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 48 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 49 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 50 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 51 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 52 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 53 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 54 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 55 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 56 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 57 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 58 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 59 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 60 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 61 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 62 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 63 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 64 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 65 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 66 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 67 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 68 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 69 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 70 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 71 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 72 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 73 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 74 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 75 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 76 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 77 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 78 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 79 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 80 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 81 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 82 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 83 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 84 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 85 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 86 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 87 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 88 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 89 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 90 IS 0.00000004 THE ROOT MEAN SQUARE ERROR IN ITERATION 91 IS 0.00000004 THE ROOT MEAN SQUARE ERROR IN ITERATION 92 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 93 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 94 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 95 IS 0.00000004 THE ROOT MEAN SQUARE ERROR IN ITERATION 96 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 97 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 98 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 99 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 100 IS 0.00000003 WARNING! THE CONVERSION FROM INTERNALS TO CARTESIANS DID NOT CONVERGE IN 100 ITERATIONS. MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00048343 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00593867 TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 4.29 , TOTAL = 2118.8 SECONDS ( 35.3 MIN) WALL CLOCK TIME: STEP = 4.29 , TOTAL = 3988.9 SECONDS ( 66.5 MIN) CPU UTILIZATION: STEP = 99.99%, TOTAL = 53.12% NSERCH= 39 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -0.6052106873 -0.2761801751 0.0000000000 OXYGEN 8.0 0.8313131846 -0.2855077580 0.0000000000 CARBON 6.0 0.9640954733 -1.5205266018 0.0000000000 CARBON 6.0 -0.1339843836 -2.5000529386 0.0000000000 CARBON 6.0 -2.1391677168 -1.5354379043 0.0000000000 OXYGEN 8.0 -1.6359084075 -0.3685751452 0.0000000000 HYDROGEN 1.0 1.9430409109 -1.9886308613 0.0000000000 HYDROGEN 1.0 -3.1767969109 -1.7990446569 0.0000000000 HYDROGEN 1.0 -0.0697480393 -3.5658133419 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -0.6052106873 -0.2761801751 0.0000000000 OXYGEN 8.0 0.8313131846 -0.2855077580 0.0000000000 CARBON 6.0 0.9640954733 -1.5205266018 0.0000000000 CARBON 6.0 -0.1339843836 -2.5000529386 0.0000000000 CARBON 6.0 -2.1391677168 -1.5354379043 0.0000000000 OXYGEN 8.0 -1.6359084075 -0.3685751452 0.0000000000 HYDROGEN 1.0 1.9430409109 -1.9886308613 0.0000000000 HYDROGEN 1.0 -3.1767969109 -1.7990446569 0.0000000000 HYDROGEN 1.0 -0.0697480393 -3.5658133419 0.0000000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 1 2 2.7146937 1.4365542 2 STRETCH 1 6 1.9555465 1.0348307 3 STRETCH 2 3 2.3472973 1.2421363 4 STRETCH 3 4 2.7806926 1.4714793 5 STRETCH 3 7 2.0505536 1.0851063 6 STRETCH 4 5 4.2049025 2.2251387 7 STRETCH 4 9 2.0176500 1.0676945 8 STRETCH 5 6 2.4013939 1.2707630 9 STRETCH 5 8 2.0231217 1.0705900 10 BEND 1 2 3 1.6843924 96.5085736 11 BEND 1 6 5 2.0673890 118.4526617 12 BEND 2 1 6 3.0456954 174.5054933 13 BEND 2 3 4 2.1920908 125.5975500 14 BEND 2 3 7 2.1239325 121.6923672 15 BEND 3 4 5 1.9648135 112.5755200 16 BEND 3 4 9 2.2389938 128.2848947 17 BEND 4 3 7 1.9671620 112.7100827 18 BEND 4 5 6 1.6119896 92.3602014 19 BEND 4 5 8 2.4444268 140.0553383 20 BEND 5 4 9 2.0793780 119.1395852 21 BEND 6 5 8 2.2267689 127.5844604 22 TORSION 1 2 3 4 0.0000000 0.0000009 23 TORSION 1 6 5 4 0.0000000 0.0000000 24 TORSION 2 1 6 5 0.0000000 0.0000000 25 TORSION 2 3 4 5 0.0000000 0.0000000 26 TORSION 3 2 1 6 0.0000000 0.0000000 27 TORSION 3 4 5 6 0.0000000 0.0000000 28 TORSION 7 3 4 9 0.0000000 0.0000021 29 TORSION 8 5 4 9 0.0000000 0.0000000 30 PLA.BEND 1 2 3 7 0.0000000 0.0000000 31 PLA.BEND 1 6 5 8 0.0000000 0.0000000 32 PLA.BEND 2 3 4 9 0.0000000 0.0000000 33 PLA.BEND 3 4 5 8 0.0000000 0.0000000 34 PLA.BEND 5 4 3 7 0.0000000 0.0000000 35 PLA.BEND 6 5 4 9 0.0000000 0.0000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ HYDROGEN OXYGEN CARBON CARBON 1 HYDROGEN 0.0000000 1.4365542 * 2.0027780 * 2.2732497 * 2 OXYGEN 1.4365542 * 0.0000000 1.2421363 * 2.4157835 * 3 CARBON 2.0027780 * 1.2421363 * 0.0000000 1.4714793 * 4 CARBON 2.2732497 * 2.4157835 * 1.4714793 * 0.0000000 5 CARBON 1.9846295 * 3.2227445 3.1032990 2.2251387 * 6 OXYGEN 1.0348307 * 2.4686196 * 2.8437673 * 2.6074841 * 7 HYDROGEN 3.0701911 2.0338552 * 1.0851063 * 2.1390621 * 8 HYDROGEN 2.9886739 * 4.2843600 4.1502484 3.1225183 9 HYDROGEN 3.3329276 3.4018107 2.2917308 * 1.0676945 * CARBON OXYGEN HYDROGEN HYDROGEN 1 HYDROGEN 1.9846295 * 1.0348307 * 3.0701911 2.9886739 * 2 OXYGEN 3.2227445 2.4686196 * 2.0338552 * 4.2843600 3 CARBON 3.1032990 2.8437673 * 1.0851063 * 4.1502484 4 CARBON 2.2251387 * 2.6074841 * 2.1390621 * 3.1225183 5 CARBON 0.0000000 1.2707630 * 4.1072876 1.0705900 * 6 OXYGEN 1.2707630 * 0.0000000 3.9285441 2.1025176 * 7 HYDROGEN 4.1072876 3.9285441 0.0000000 5.1233468 8 HYDROGEN 1.0705900 * 2.1025176 * 5.1233468 0.0000000 9 HYDROGEN 2.8991244 * 3.5602234 2.5571124 * 3.5742446 HYDROGEN 1 HYDROGEN 3.3329276 2 OXYGEN 3.4018107 3 CARBON 2.2917308 * 4 CARBON 1.0676945 * 5 CARBON 2.8991244 * 6 OXYGEN 3.5602234 7 HYDROGEN 2.5571124 * 8 HYDROGEN 3.5742446 9 HYDROGEN 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.21 , TOTAL = 2119.0 SECONDS ( 35.3 MIN) WALL CLOCK TIME: STEP = 0.21 , TOTAL = 3989.1 SECONDS ( 66.5 MIN) CPU UTILIZATION: STEP = 99.65%, TOTAL = 53.12% CONDITION NUMBER OF OVERLAP MATRIX IS: 2.87109915E+00 ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.46 , TOTAL = 2119.5 SECONDS ( 35.3 MIN) WALL CLOCK TIME: STEP = 0.46 , TOTAL = 3989.6 SECONDS ( 66.5 MIN) CPU UTILIZATION: STEP = 99.38%, TOTAL = 53.13% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.271497313 -265.271497313 0.004281 7.529E-05 1 0.0000 2 -265.271746073 -0.000248760 0.001572 2.434E-05 1 0.0000 3 -265.271776355 -0.000030282 0.000273 1.468E-06 1 0.0000 4 -265.271777362 -0.000001007 0.000150 8.123E-07 1 0.0000 5 -265.271777611 -0.000000248 0.000062 3.073E-07 1 0.0000 6 -265.271777645 -0.000000034 0.000022 2.035E-07 1 0.0000 7 -265.271777654 -0.000000009 0.000011 1.156E-07 1 0.0000 8 -265.271777656 -0.000000002 0.000005 2.508E-08 1 0.0000 9 -265.271777656 0.000000000 0.000003 6.808E-09 1 0.0000 10 -265.271777656 0.000000000 0.000001 1.967E-09 1 0.0000 11 -265.271777656 0.000000000 0.000000 7.289E-10 1 0.0000 12 -265.271777656 0.000000000 0.000000 1.385E-10 1 0.0000 13 -265.271777656 0.000000000 0.000000 2.136E-11 1 0.0000 14 -265.271777656 0.000000000 0.000000 5.600E-12 1 0.0000 15 -265.271777656 0.000000000 0.000000 1.249E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.2717776565 AFTER 15 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 16.10 , TOTAL = 2135.6 SECONDS ( 35.6 MIN) WALL CLOCK TIME: STEP = 29.95 , TOTAL = 4019.5 SECONDS ( 67.0 MIN) CPU UTILIZATION: STEP = 53.75%, TOTAL = 53.13% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.35 , TOTAL = 2135.9 SECONDS ( 35.6 MIN) WALL CLOCK TIME: STEP = 0.35 , TOTAL = 4019.9 SECONDS ( 67.0 MIN) CPU UTILIZATION: STEP = 100.15%, TOTAL = 53.13% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.34 , TOTAL = 2136.3 SECONDS ( 35.6 MIN) WALL CLOCK TIME: STEP = 0.33 , TOTAL = 4020.2 SECONDS ( 67.0 MIN) CPU UTILIZATION: STEP = 104.26%, TOTAL = 53.14% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.271860046 -265.271860046 0.000026 6.070E-09 1 0.0000 2 -265.271860050 -0.000000004 0.000010 4.069E-09 1 0.0000 3 -265.271860051 -0.000000001 0.000007 1.362E-09 1 0.0000 4 -265.271860051 0.000000000 0.000002 1.041E-10 1 0.0000 5 -265.271860051 0.000000000 0.000001 5.809E-11 1 0.0000 6 -265.271860051 0.000000000 0.000000 1.699E-11 1 0.0000 7 -265.271860051 0.000000000 0.000000 5.393E-12 1 0.0000 8 -265.271860051 0.000000000 0.000000 2.145E-12 1 0.0000 9 -265.271860051 0.000000000 0.000000 1.469E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.2718600514 AFTER 9 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 10.32 , TOTAL = 2146.6 SECONDS ( 35.8 MIN) WALL CLOCK TIME: STEP = 17.81 , TOTAL = 4038.0 SECONDS ( 67.3 MIN) CPU UTILIZATION: STEP = 57.93%, TOTAL = 53.16% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.15 , TOTAL = 2146.8 SECONDS ( 35.8 MIN) WALL CLOCK TIME: STEP = 0.28 , TOTAL = 4038.3 SECONDS ( 67.3 MIN) CPU UTILIZATION: STEP = 52.91%, TOTAL = 53.16% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.14 , TOTAL = 2146.9 SECONDS ( 35.8 MIN) WALL CLOCK TIME: STEP = 0.26 , TOTAL = 4038.6 SECONDS ( 67.3 MIN) CPU UTILIZATION: STEP = 54.83%, TOTAL = 53.16% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.271942329 -265.271942329 0.000026 6.046E-09 1 0.0000 2 -265.271942333 -0.000000004 0.000010 4.072E-09 1 0.0000 3 -265.271942334 -0.000000001 0.000007 1.350E-09 1 0.0000 4 -265.271942334 0.000000000 0.000002 1.046E-10 1 0.0000 5 -265.271942334 0.000000000 0.000001 6.017E-11 1 0.0000 6 -265.271942334 0.000000000 0.000000 1.778E-11 1 0.0000 7 -265.271942334 0.000000000 0.000000 5.661E-12 1 0.0000 8 -265.271942334 0.000000000 0.000000 2.261E-12 1 0.0000 9 -265.271942334 0.000000000 0.000000 1.539E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.2719423345 AFTER 9 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 8.99 , TOTAL = 2155.9 SECONDS ( 35.9 MIN) WALL CLOCK TIME: STEP = 17.64 , TOTAL = 4056.2 SECONDS ( 67.6 MIN) CPU UTILIZATION: STEP = 50.97%, TOTAL = 53.15% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.29 , TOTAL = 2156.2 SECONDS ( 35.9 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 4056.5 SECONDS ( 67.6 MIN) CPU UTILIZATION: STEP = 100.50%, TOTAL = 53.15% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.30 , TOTAL = 2156.5 SECONDS ( 35.9 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 4056.8 SECONDS ( 67.6 MIN) CPU UTILIZATION: STEP = 104.14%, TOTAL = 53.16% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.271741002 -265.271741002 0.000082 2.414E-08 1 0.0000 2 -265.271741037 -0.000000036 0.000032 1.287E-08 1 0.0000 3 -265.271741046 -0.000000009 0.000019 6.318E-09 1 0.0000 4 -265.271741049 -0.000000003 0.000008 8.914E-10 1 0.0000 5 -265.271741050 -0.000000001 0.000003 6.128E-10 1 0.0000 6 -265.271741050 0.000000000 0.000001 2.811E-10 1 0.0000 7 -265.271741050 0.000000000 0.000000 8.621E-11 1 0.0000 8 -265.271741050 0.000000000 0.000000 5.680E-11 1 0.0000 9 -265.271741050 0.000000000 0.000000 1.362E-11 1 0.0000 10 -265.271741050 0.000000000 0.000000 6.371E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.2717410498 AFTER 10 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 12.09 , TOTAL = 2168.6 SECONDS ( 36.1 MIN) WALL CLOCK TIME: STEP = 19.88 , TOTAL = 4076.7 SECONDS ( 67.9 MIN) CPU UTILIZATION: STEP = 60.83%, TOTAL = 53.19% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.29 , TOTAL = 2168.9 SECONDS ( 36.1 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 4077.0 SECONDS ( 67.9 MIN) CPU UTILIZATION: STEP = 100.16%, TOTAL = 53.20% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.29 , TOTAL = 2169.2 SECONDS ( 36.2 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 4077.2 SECONDS ( 68.0 MIN) CPU UTILIZATION: STEP = 100.33%, TOTAL = 53.20% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.271704395 -265.271704395 0.000029 8.716E-09 1 0.0000 2 -265.271704400 -0.000000005 0.000012 3.329E-09 1 0.0000 3 -265.271704401 -0.000000001 0.000006 2.969E-09 1 0.0000 4 -265.271704401 0.000000000 0.000002 5.682E-10 1 0.0000 5 -265.271704401 0.000000000 0.000001 2.361E-10 1 0.0000 6 -265.271704401 0.000000000 0.000000 9.471E-11 1 0.0000 7 -265.271704401 0.000000000 0.000000 3.596E-11 1 0.0000 8 -265.271704401 0.000000000 0.000000 1.287E-11 1 0.0000 9 -265.271704401 0.000000000 0.000000 2.770E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.2717044013 AFTER 9 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 9.26 , TOTAL = 2178.4 SECONDS ( 36.3 MIN) WALL CLOCK TIME: STEP = 17.79 , TOTAL = 4095.0 SECONDS ( 68.3 MIN) CPU UTILIZATION: STEP = 52.04%, TOTAL = 53.20% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.27 , TOTAL = 2178.7 SECONDS ( 36.3 MIN) WALL CLOCK TIME: STEP = 0.28 , TOTAL = 4095.3 SECONDS ( 68.3 MIN) CPU UTILIZATION: STEP = 95.24%, TOTAL = 53.20% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.30 , TOTAL = 2179.0 SECONDS ( 36.3 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 4095.6 SECONDS ( 68.3 MIN) CPU UTILIZATION: STEP = 104.14%, TOTAL = 53.20% Norm(a2) = 0.2372896353 Norm(b2) = 0.1704386052 Norm(a1) = 0.2465856859 Norm(b1) = 0.1690996351 Alpha(a2,b2) = 0.9731926850 Alpha(a1,b1) = 0.9769820546 Alpha(a1,a2) = 0.9995519968 Alpha(b1,b2) = 0.9997897582 Alpha(a1,b2) = 0.9749174810 Alpha(a2,b1) = 0.9749647773 Lambda 1 = 11.2516831177 Lambda 2 = 4.3584618566 Lambda sc = 0.4230127578 Lambda = 3.0000000000 DELTA ENERGY IS 0.061153547713 NSERCH= 39 ENERGY= -265.1676747 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 HYDROGEN 1.0 -0.0195092 -0.0074328 0.0000000 2 OXYGEN 8.0 -0.0080032 -0.0270082 0.0000000 3 CARBON 6.0 0.0477883 0.0554927 0.0000000 4 CARBON 6.0 -0.0817941 -0.0154979 0.0000000 5 CARBON 6.0 0.0058405 -0.0412667 0.0000000 6 OXYGEN 8.0 0.0458254 0.0391932 0.0000000 7 HYDROGEN 1.0 0.0006406 0.0024680 0.0000000 8 HYDROGEN 1.0 0.0036086 -0.0060839 0.0000000 9 HYDROGEN 1.0 0.0056031 0.0001355 0.0000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 SYM.CRD. 2.2864201 0.0074681 2 SYM.CRD. 0.0478932 -0.0271484 3 SYM.CRD. 0.5704954 0.0015943 4 SYM.CRD. 0.4974373 0.0093101 5 SYM.CRD. -3.0444577 0.0079074 6 SYM.CRD. -1.3233677 -0.0230325 7 SYM.CRD. 0.0000000 0.0000000 8 SYM.CRD. 0.0000000 0.0000000 9 SYM.CRD. -0.9286113 0.0114230 10 SYM.CRD. -0.2776315 -0.0104344 11 SYM.CRD. 0.0000000 0.0000000 12 SYM.CRD. -0.0909577 0.0220473 13 SYM.CRD. 0.3431326 0.0144089 14 SYM.CRD. 0.1768007 0.0297302 15 SYM.CRD. -0.0389473 0.0425964 16 SYM.CRD. 0.0538961 0.0261489 17 SYM.CRD. 0.4384971 -0.0306052 18 SYM.CRD. 0.0000000 0.0000000 19 SYM.CRD. 0.4628158 -0.0253446 20 SYM.CRD. 0.0000000 0.0000000 21 SYM.CRD. 0.0000000 0.0000000 MAXIMUM GRADIENT = 0.0425964 RMS GRADIENT = 0.0187328 HESSIAN UPDATED USING THE BFGS FORMULA RADIUS OF STEP TAKEN= 0.08838 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00018006 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 5 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 6 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 7 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 8 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 9 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00096892 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.01317968 TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.33 , TOTAL = 2179.3 SECONDS ( 36.3 MIN) WALL CLOCK TIME: STEP = 0.32 , TOTAL = 4095.9 SECONDS ( 68.3 MIN) CPU UTILIZATION: STEP = 102.92%, TOTAL = 53.21% NSERCH= 40 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -0.6101153580 -0.2787083137 0.0000000000 OXYGEN 8.0 0.8305012433 -0.2870726590 0.0000000000 CARBON 6.0 0.9720122042 -1.5206640330 0.0000000000 CARBON 6.0 -0.1148323566 -2.5116586390 0.0000000000 CARBON 6.0 -2.1542940490 -1.5287804147 0.0000000000 OXYGEN 8.0 -1.6430889985 -0.3646526427 0.0000000000 HYDROGEN 1.0 1.9522077917 -1.9863245342 0.0000000000 HYDROGEN 1.0 -3.2004271469 -1.7639105797 0.0000000000 HYDROGEN 1.0 -0.0657291779 -3.5775885738 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -0.6101153580 -0.2787083137 0.0000000000 OXYGEN 8.0 0.8305012433 -0.2870726590 0.0000000000 CARBON 6.0 0.9720122042 -1.5206640330 0.0000000000 CARBON 6.0 -0.1148323566 -2.5116586390 0.0000000000 CARBON 6.0 -2.1542940490 -1.5287804147 0.0000000000 OXYGEN 8.0 -1.6430889985 -0.3646526427 0.0000000000 HYDROGEN 1.0 1.9522077917 -1.9863245342 0.0000000000 HYDROGEN 1.0 -3.2004271469 -1.7639105797 0.0000000000 HYDROGEN 1.0 -0.0657291779 -3.5775885738 0.0000000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 1 2 2.7224165 1.4406409 2 STRETCH 1 6 1.9587819 1.0365428 3 STRETCH 2 3 2.3464379 1.2416815 4 STRETCH 3 4 2.7794403 1.4708166 5 STRETCH 3 7 2.0506993 1.0851834 6 STRETCH 4 5 4.2782385 2.2639465 7 STRETCH 4 9 2.0164516 1.0670603 8 STRETCH 5 6 2.4026468 1.2714260 9 STRETCH 5 8 2.0262240 1.0722316 10 BEND 1 2 3 1.6908177 96.8767186 11 BEND 1 6 5 2.0675850 118.4638915 12 BEND 2 1 6 3.0527769 174.9112338 13 BEND 2 3 4 2.1958822 125.8147812 14 BEND 2 3 7 2.1285163 121.9549999 15 BEND 3 4 5 1.9532039 111.9103385 16 BEND 3 4 9 2.2640640 129.7213137 17 BEND 4 3 7 1.9587868 112.2302189 18 BEND 4 5 6 1.6061050 92.0230365 19 BEND 4 5 8 2.4714179 141.6018160 20 BEND 5 4 9 2.0659174 118.3683478 21 BEND 6 5 8 2.2056624 126.3751475 22 TORSION 1 2 3 4 0.0000000 0.0000009 23 TORSION 1 6 5 4 0.0000000 0.0000000 24 TORSION 2 1 6 5 0.0000000 0.0000000 25 TORSION 2 3 4 5 0.0000000 0.0000000 26 TORSION 3 2 1 6 0.0000000 0.0000000 27 TORSION 3 4 5 6 0.0000000 0.0000000 28 TORSION 7 3 4 9 0.0000000 0.0000000 29 TORSION 8 5 4 9 0.0000000 0.0000000 30 PLA.BEND 1 2 3 7 0.0000000 0.0000000 31 PLA.BEND 1 6 5 8 0.0000000 0.0000000 32 PLA.BEND 2 3 4 9 0.0000000 0.0000000 33 PLA.BEND 3 4 5 8 0.0000000 0.0000000 34 PLA.BEND 5 4 3 7 0.0000000 0.0000000 35 PLA.BEND 6 5 4 9 0.0000000 0.0000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ HYDROGEN OXYGEN CARBON CARBON 1 HYDROGEN 0.0000000 1.4406409 * 2.0113631 * 2.2872194 * 2 OXYGEN 1.4406409 * 0.0000000 1.2416815 * 2.4171137 * 3 CARBON 2.0113631 * 1.2416815 * 0.0000000 1.4708166 * 4 CARBON 2.2872194 * 2.4171137 * 1.4708166 * 0.0000000 5 CARBON 1.9867481 * 3.2327761 3.1263168 2.2639465 * 6 OXYGEN 1.0365428 * 2.4748065 * 2.8592161 * 2.6353753 * 7 HYDROGEN 3.0791968 2.0360949 * 1.0851834 * 2.1327520 * 8 HYDROGEN 2.9858903 * 4.2929517 4.1795238 3.1749051 9 HYDROGEN 3.3434963 3.4103847 2.3038762 * 1.0670603 * CARBON OXYGEN HYDROGEN HYDROGEN 1 HYDROGEN 1.9867481 * 1.0365428 * 3.0791968 2.9858903 * 2 OXYGEN 3.2327761 2.4748065 * 2.0360949 * 4.2929517 3 CARBON 3.1263168 2.8592161 * 1.0851834 * 4.1795238 4 CARBON 2.2639465 * 2.6353753 * 2.1327520 * 3.1749051 5 CARBON 0.0000000 1.2714260 * 4.1319129 1.0722316 * 6 OXYGEN 1.2714260 * 0.0000000 3.9441068 2.0936153 * 7 HYDROGEN 4.1319129 3.9441068 0.0000000 5.1574330 8 HYDROGEN 1.0722316 * 2.0936153 * 5.1574330 0.0000000 9 HYDROGEN 2.9256996 * 3.5792487 2.5698620 * 3.6215686 HYDROGEN 1 HYDROGEN 3.3434963 2 OXYGEN 3.4103847 3 CARBON 2.3038762 * 4 CARBON 1.0670603 * 5 CARBON 2.9256996 * 6 OXYGEN 3.5792487 7 HYDROGEN 2.5698620 * 8 HYDROGEN 3.6215686 9 HYDROGEN 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.20 , TOTAL = 2179.5 SECONDS ( 36.3 MIN) WALL CLOCK TIME: STEP = 0.21 , TOTAL = 4096.1 SECONDS ( 68.3 MIN) CPU UTILIZATION: STEP = 95.97%, TOTAL = 53.21% CONDITION NUMBER OF OVERLAP MATRIX IS: 2.86280841E+00 ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.54 , TOTAL = 2180.0 SECONDS ( 36.3 MIN) WALL CLOCK TIME: STEP = 0.54 , TOTAL = 4096.7 SECONDS ( 68.3 MIN) CPU UTILIZATION: STEP = 100.76%, TOTAL = 53.22% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.263407534 -265.263407534 0.003878 6.643E-05 1 0.0000 2 -265.263620537 -0.000213003 0.001615 2.497E-05 1 0.0000 3 -265.263649179 -0.000028642 0.000513 3.350E-06 1 0.0000 4 -265.263651090 -0.000001911 0.000361 5.371E-06 1 0.0000 5 -265.263652014 -0.000000924 0.000158 1.172E-06 1 0.0000 6 -265.263652220 -0.000000206 0.000058 6.490E-07 1 0.0000 7 -265.263652275 -0.000000055 0.000016 1.069E-07 1 0.0000 8 -265.263652279 -0.000000005 0.000007 4.212E-08 1 0.0000 9 -265.263652280 -0.000000001 0.000003 2.128E-08 1 0.0000 10 -265.263652280 0.000000000 0.000002 9.825E-09 1 0.0000 11 -265.263652280 0.000000000 0.000001 3.447E-09 1 0.0000 12 -265.263652280 0.000000000 0.000000 4.100E-10 1 0.0000 13 -265.263652280 0.000000000 0.000000 3.278E-11 1 0.0000 14 -265.263652280 0.000000000 0.000000 2.676E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.2636522800 AFTER 14 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 17.20 , TOTAL = 2197.3 SECONDS ( 36.6 MIN) WALL CLOCK TIME: STEP = 28.01 , TOTAL = 4124.7 SECONDS ( 68.7 MIN) CPU UTILIZATION: STEP = 61.41%, TOTAL = 53.27% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.29 , TOTAL = 2197.5 SECONDS ( 36.6 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 4125.0 SECONDS ( 68.7 MIN) CPU UTILIZATION: STEP = 100.16%, TOTAL = 53.27% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.37 , TOTAL = 2197.9 SECONDS ( 36.6 MIN) WALL CLOCK TIME: STEP = 0.35 , TOTAL = 4125.3 SECONDS ( 68.8 MIN) CPU UTILIZATION: STEP = 105.67%, TOTAL = 53.28% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.263734048 -265.263734048 0.000029 6.310E-09 1 0.0000 2 -265.263734053 -0.000000005 0.000012 4.622E-09 1 0.0000 3 -265.263734054 -0.000000001 0.000008 1.639E-09 1 0.0000 4 -265.263734055 0.000000000 0.000003 1.454E-10 1 0.0000 5 -265.263734055 0.000000000 0.000001 1.016E-10 1 0.0000 6 -265.263734055 0.000000000 0.000000 3.448E-11 1 0.0000 7 -265.263734055 0.000000000 0.000000 1.165E-11 1 0.0000 8 -265.263734055 0.000000000 0.000000 5.278E-12 1 0.0000 9 -265.263734055 0.000000000 0.000000 2.597E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.2637340549 AFTER 9 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 8.93 , TOTAL = 2206.8 SECONDS ( 36.8 MIN) WALL CLOCK TIME: STEP = 170.34 , TOTAL = 4295.7 SECONDS ( 71.6 MIN) CPU UTILIZATION: STEP = 5.24%, TOTAL = 51.37% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.17 , TOTAL = 2207.0 SECONDS ( 36.8 MIN) WALL CLOCK TIME: STEP = 0.35 , TOTAL = 4296.0 SECONDS ( 71.6 MIN) CPU UTILIZATION: STEP = 48.90%, TOTAL = 51.37% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.18 , TOTAL = 2207.2 SECONDS ( 36.8 MIN) WALL CLOCK TIME: STEP = 0.33 , TOTAL = 4296.3 SECONDS ( 71.6 MIN) CPU UTILIZATION: STEP = 53.85%, TOTAL = 51.37% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.263815714 -265.263815714 0.000029 6.303E-09 1 0.0000 2 -265.263815719 -0.000000005 0.000012 4.646E-09 1 0.0000 3 -265.263815721 -0.000000001 0.000008 1.625E-09 1 0.0000 4 -265.263815721 0.000000000 0.000003 1.481E-10 1 0.0000 5 -265.263815721 0.000000000 0.000001 1.064E-10 1 0.0000 6 -265.263815721 0.000000000 0.000000 3.611E-11 1 0.0000 7 -265.263815721 0.000000000 0.000000 1.220E-11 1 0.0000 8 -265.263815721 0.000000000 0.000000 5.537E-12 1 0.0000 9 -265.263815721 0.000000000 0.000000 2.683E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.2638157211 AFTER 9 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 9.86 , TOTAL = 2217.0 SECONDS ( 37.0 MIN) WALL CLOCK TIME: STEP = 18.92 , TOTAL = 4315.3 SECONDS ( 71.9 MIN) CPU UTILIZATION: STEP = 52.12%, TOTAL = 51.38% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.16 , TOTAL = 2217.2 SECONDS ( 37.0 MIN) WALL CLOCK TIME: STEP = 0.31 , TOTAL = 4315.6 SECONDS ( 71.9 MIN) CPU UTILIZATION: STEP = 51.01%, TOTAL = 51.38% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.16 , TOTAL = 2217.4 SECONDS ( 37.0 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 4315.9 SECONDS ( 71.9 MIN) CPU UTILIZATION: STEP = 55.54%, TOTAL = 51.38% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.263613726 -265.263613726 0.000085 2.592E-08 1 0.0000 2 -265.263613765 -0.000000039 0.000036 1.508E-08 1 0.0000 3 -265.263613775 -0.000000011 0.000021 8.349E-09 1 0.0000 4 -265.263613779 -0.000000004 0.000008 1.275E-09 1 0.0000 5 -265.263613780 -0.000000001 0.000004 8.631E-10 1 0.0000 6 -265.263613780 0.000000000 0.000001 3.778E-10 1 0.0000 7 -265.263613780 0.000000000 0.000001 1.218E-10 1 0.0000 8 -265.263613780 0.000000000 0.000000 7.747E-11 1 0.0000 9 -265.263613780 0.000000000 0.000000 1.749E-11 1 0.0000 10 -265.263613780 0.000000000 0.000000 6.781E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.2636137800 AFTER 10 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 9.43 , TOTAL = 2226.8 SECONDS ( 37.1 MIN) WALL CLOCK TIME: STEP = 19.29 , TOTAL = 4335.1 SECONDS ( 72.3 MIN) CPU UTILIZATION: STEP = 48.90%, TOTAL = 51.37% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.15 , TOTAL = 2226.9 SECONDS ( 37.1 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 4335.4 SECONDS ( 72.3 MIN) CPU UTILIZATION: STEP = 51.83%, TOTAL = 51.37% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.15 , TOTAL = 2227.1 SECONDS ( 37.1 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 4335.7 SECONDS ( 72.3 MIN) CPU UTILIZATION: STEP = 52.25%, TOTAL = 51.37% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.263575228 -265.263575228 0.000028 8.382E-09 1 0.0000 2 -265.263575233 -0.000000005 0.000012 3.173E-09 1 0.0000 3 -265.263575234 -0.000000001 0.000006 2.935E-09 1 0.0000 4 -265.263575235 0.000000000 0.000002 5.991E-10 1 0.0000 5 -265.263575235 0.000000000 0.000001 2.392E-10 1 0.0000 6 -265.263575235 0.000000000 0.000000 8.172E-11 1 0.0000 7 -265.263575235 0.000000000 0.000000 2.799E-11 1 0.0000 8 -265.263575235 0.000000000 0.000000 9.536E-12 1 0.0000 9 -265.263575235 0.000000000 0.000000 2.000E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.2635752347 AFTER 9 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 10.10 , TOTAL = 2237.2 SECONDS ( 37.3 MIN) WALL CLOCK TIME: STEP = 18.16 , TOTAL = 4353.9 SECONDS ( 72.6 MIN) CPU UTILIZATION: STEP = 55.62%, TOTAL = 51.38% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.35 , TOTAL = 2237.5 SECONDS ( 37.3 MIN) WALL CLOCK TIME: STEP = 0.35 , TOTAL = 4354.2 SECONDS ( 72.6 MIN) CPU UTILIZATION: STEP = 99.84%, TOTAL = 51.39% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.30 , TOTAL = 2237.8 SECONDS ( 37.3 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 4354.5 SECONDS ( 72.6 MIN) CPU UTILIZATION: STEP = 102.00%, TOTAL = 51.39% Norm(a2) = 0.2336118859 Norm(b2) = 0.1653516243 Norm(a1) = 0.2372896353 Norm(b1) = 0.1704386052 Alpha(a2,b2) = 0.9801488053 Alpha(a1,b1) = 0.9731926850 Alpha(a1,a2) = 0.9997023056 Alpha(b1,b2) = 0.9984955352 Alpha(a1,b2) = 0.9772681308 Alpha(a2,b1) = 0.9754197043 Lambda 1 = 11.5159516400 Lambda 2 = 4.5481275566 Lambda sc = 0.0560823153 Lambda = 3.0000000000 DELTA ENERGY IS 0.057802663934 NSERCH= 40 ENERGY= -265.1704487 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 HYDROGEN 1.0 -0.0090171 -0.0074000 0.0000000 2 OXYGEN 8.0 -0.0105857 -0.0189185 0.0000000 3 CARBON 6.0 0.0411090 0.0528902 0.0000000 4 CARBON 6.0 -0.0679912 -0.0186820 0.0000000 5 CARBON 6.0 0.0158530 -0.0371795 0.0000000 6 OXYGEN 8.0 0.0306718 0.0283789 0.0000000 7 HYDROGEN 1.0 -0.0008542 0.0003115 0.0000000 8 HYDROGEN 1.0 -0.0001542 -0.0001594 0.0000000 9 HYDROGEN 1.0 0.0009686 0.0007588 0.0000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 SYM.CRD. 2.3128790 0.0095780 2 SYM.CRD. 0.0575219 -0.0264125 3 SYM.CRD. 0.5749144 -0.0014990 4 SYM.CRD. 0.4934582 0.0105882 5 SYM.CRD. -3.0527294 0.0071602 6 SYM.CRD. -1.3207173 -0.0089380 7 SYM.CRD. 0.0000000 0.0000000 8 SYM.CRD. 0.0000000 0.0000000 9 SYM.CRD. -0.9358195 0.0063411 10 SYM.CRD. -0.2845624 -0.0122368 11 SYM.CRD. 0.0000000 0.0000000 12 SYM.CRD. -0.1103730 0.0175961 13 SYM.CRD. 0.3488376 0.0143377 14 SYM.CRD. 0.1639244 0.0204661 15 SYM.CRD. -0.0386419 0.0357829 16 SYM.CRD. 0.0597071 0.0181892 17 SYM.CRD. 0.4486017 -0.0309698 18 SYM.CRD. 0.0000000 0.0000000 19 SYM.CRD. 0.4845475 -0.0214995 20 SYM.CRD. 0.0000000 0.0000000 21 SYM.CRD. 0.0000000 0.0000000 MAXIMUM GRADIENT = 0.0357829 RMS GRADIENT = 0.0157230 HESSIAN UPDATED USING THE BFGS FORMULA RADIUS OF STEP TAKEN= 0.09195 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00009488 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000004 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00122078 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.01465940 TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.21 , TOTAL = 2238.1 SECONDS ( 37.3 MIN) WALL CLOCK TIME: STEP = 0.21 , TOTAL = 4354.7 SECONDS ( 72.6 MIN) CPU UTILIZATION: STEP = 99.73%, TOTAL = 51.39% NSERCH= 41 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -0.6188024505 -0.2790174857 0.0000000000 OXYGEN 8.0 0.8272345914 -0.2916183693 0.0000000000 CARBON 6.0 0.9819742325 -1.5229845636 0.0000000000 CARBON 6.0 -0.0917236890 -2.5224937942 0.0000000000 CARBON 6.0 -2.1707505854 -1.5203806619 0.0000000000 OXYGEN 8.0 -1.6520829555 -0.3579714060 0.0000000000 HYDROGEN 1.0 1.9666233743 -1.9802035076 0.0000000000 HYDROGEN 1.0 -3.2218997476 -1.7360137526 0.0000000000 HYDROGEN 1.0 -0.0532223153 -3.5885615203 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -0.6188024505 -0.2790174857 0.0000000000 OXYGEN 8.0 0.8272345914 -0.2916183693 0.0000000000 CARBON 6.0 0.9819742325 -1.5229845636 0.0000000000 CARBON 6.0 -0.0917236890 -2.5224937942 0.0000000000 CARBON 6.0 -2.1707505854 -1.5203806619 0.0000000000 OXYGEN 8.0 -1.6520829555 -0.3579714060 0.0000000000 HYDROGEN 1.0 1.9666233743 -1.9802035076 0.0000000000 HYDROGEN 1.0 -3.2218997476 -1.7360137526 0.0000000000 HYDROGEN 1.0 -0.0532223153 -3.5885615203 0.0000000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 1 2 2.7327175 1.4460919 2 STRETCH 1 6 1.9583090 1.0362926 3 STRETCH 2 3 2.3452459 1.2410508 4 STRETCH 3 4 2.7720715 1.4669172 5 STRETCH 3 7 2.0515350 1.0856257 6 STRETCH 4 5 4.3613728 2.3079392 7 STRETCH 4 9 2.0158893 1.0667627 8 STRETCH 5 6 2.4053854 1.2728752 9 STRETCH 5 8 2.0277492 1.0730388 10 BEND 1 2 3 1.7045199 97.6617966 11 BEND 1 6 5 2.0667489 118.4159869 12 BEND 2 1 6 3.0566161 175.1311998 13 BEND 2 3 4 2.1954155 125.7880442 14 BEND 2 3 7 2.1305267 122.0701899 15 BEND 3 4 5 1.9428109 111.3148641 16 BEND 3 4 9 2.2843256 130.8822171 17 BEND 4 3 7 1.9572430 112.1417658 18 BEND 4 5 6 1.6002594 91.6881083 19 BEND 4 5 8 2.4901065 142.6725952 20 BEND 5 4 9 2.0560488 117.8029187 21 BEND 6 5 8 2.1928194 125.6392964 22 TORSION 1 2 3 4 0.0000000 0.0000000 23 TORSION 1 6 5 4 0.0000000 0.0000000 24 TORSION 2 1 6 5 0.0000000 0.0000000 25 TORSION 2 3 4 5 0.0000000 0.0000000 26 TORSION 3 2 1 6 0.0000000 0.0000000 27 TORSION 3 4 5 6 0.0000000 0.0000000 28 TORSION 7 3 4 9 0.0000000 0.0000000 29 TORSION 8 5 4 9 0.0000000 0.0000000 30 PLA.BEND 1 2 3 7 0.0000000 0.0000000 31 PLA.BEND 1 6 5 8 0.0000000 0.0000000 32 PLA.BEND 2 3 4 9 0.0000000 0.0000000 33 PLA.BEND 3 4 5 8 0.0000000 0.0000000 34 PLA.BEND 5 4 3 7 0.0000000 0.0000000 35 PLA.BEND 6 5 4 9 0.0000000 0.0000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ HYDROGEN OXYGEN CARBON CARBON 1 HYDROGEN 0.0000000 1.4460919 * 2.0272987 * 2.3045603 * 2 OXYGEN 1.4460919 * 0.0000000 1.2410508 * 2.4127349 * 3 CARBON 2.0272987 * 1.2410508 * 0.0000000 1.4669172 * 4 CARBON 2.3045603 * 2.4127349 * 1.4669172 * 0.0000000 5 CARBON 1.9873413 * 3.2400265 3.1527259 2.3079392 * 6 OXYGEN 1.0362926 * 2.4802053 * 2.8801932 * 2.6683100 * 7 HYDROGEN 3.0949088 2.0370387 * 1.0856257 * 2.1285844 * 8 HYDROGEN 2.9831114 * 4.2990426 4.2092681 3.2274685 9 HYDROGEN 3.3575233 3.4124827 2.3104632 * 1.0667627 * CARBON OXYGEN HYDROGEN HYDROGEN 1 HYDROGEN 1.9873413 * 1.0362926 * 3.0949088 2.9831114 * 2 OXYGEN 3.2400265 2.4802053 * 2.0370387 * 4.2990426 3 CARBON 3.1527259 2.8801932 * 1.0856257 * 4.2092681 4 CARBON 2.3079392 * 2.6683100 * 2.1285844 * 3.2274685 5 CARBON 0.0000000 1.2728752 * 4.1628476 1.0730388 * 6 OXYGEN 1.2728752 * 0.0000000 3.9656869 2.0888575 * 7 HYDROGEN 4.1628476 3.9656869 0.0000000 5.1942661 8 HYDROGEN 1.0730388 * 2.0888575 * 5.1942661 0.0000000 9 HYDROGEN 2.9599490 * 3.6045898 2.5819745 * 3.6704836 HYDROGEN 1 HYDROGEN 3.3575233 2 OXYGEN 3.4124827 3 CARBON 2.3104632 * 4 CARBON 1.0667627 * 5 CARBON 2.9599490 * 6 OXYGEN 3.6045898 7 HYDROGEN 2.5819745 * 8 HYDROGEN 3.6704836 9 HYDROGEN 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.26 , TOTAL = 2238.3 SECONDS ( 37.3 MIN) WALL CLOCK TIME: STEP = 0.26 , TOTAL = 4355.0 SECONDS ( 72.6 MIN) CPU UTILIZATION: STEP = 98.31%, TOTAL = 51.40% CONDITION NUMBER OF OVERLAP MATRIX IS: 2.85780664E+00 ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.50 , TOTAL = 2238.8 SECONDS ( 37.3 MIN) WALL CLOCK TIME: STEP = 0.49 , TOTAL = 4355.5 SECONDS ( 72.6 MIN) CPU UTILIZATION: STEP = 101.03%, TOTAL = 51.40% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.255073004 -265.255073004 0.003983 6.797E-05 1 0.0000 2 -265.255297556 -0.000224552 0.001409 2.257E-05 1 0.0000 3 -265.255324453 -0.000026897 0.000290 1.852E-06 1 0.0000 4 -265.255325606 -0.000001153 0.000255 2.177E-06 1 0.0000 5 -265.255326029 -0.000000422 0.000114 6.819E-07 1 0.0000 6 -265.255326126 -0.000000097 0.000049 3.848E-07 1 0.0000 7 -265.255326160 -0.000000034 0.000016 7.236E-08 1 0.0000 8 -265.255326164 -0.000000004 0.000005 2.305E-08 1 0.0000 9 -265.255326165 -0.000000001 0.000002 9.860E-09 1 0.0000 10 -265.255326165 0.000000000 0.000001 3.088E-09 1 0.0000 11 -265.255326165 0.000000000 0.000001 8.299E-10 1 0.0000 12 -265.255326165 0.000000000 0.000000 2.355E-10 1 0.0000 13 -265.255326165 0.000000000 0.000000 5.531E-11 1 0.0000 14 -265.255326165 0.000000000 0.000000 9.061E-12 1 0.0000 15 -265.255326165 0.000000000 0.000000 1.179E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.2553261650 AFTER 15 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 16.79 , TOTAL = 2255.6 SECONDS ( 37.6 MIN) WALL CLOCK TIME: STEP = 30.95 , TOTAL = 4386.4 SECONDS ( 73.1 MIN) CPU UTILIZATION: STEP = 54.24%, TOTAL = 51.42% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.35 , TOTAL = 2256.0 SECONDS ( 37.6 MIN) WALL CLOCK TIME: STEP = 0.35 , TOTAL = 4386.8 SECONDS ( 73.1 MIN) CPU UTILIZATION: STEP = 100.40%, TOTAL = 51.43% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.26 , TOTAL = 2256.2 SECONDS ( 37.6 MIN) WALL CLOCK TIME: STEP = 0.27 , TOTAL = 4387.1 SECONDS ( 73.1 MIN) CPU UTILIZATION: STEP = 97.71%, TOTAL = 51.43% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.255407140 -265.255407140 0.000029 6.334E-09 1 0.0000 2 -265.255407145 -0.000000005 0.000012 4.423E-09 1 0.0000 3 -265.255407147 -0.000000001 0.000008 1.686E-09 1 0.0000 4 -265.255407147 0.000000000 0.000002 1.380E-10 1 0.0000 5 -265.255407147 0.000000000 0.000001 1.030E-10 1 0.0000 6 -265.255407147 0.000000000 0.000000 3.787E-11 1 0.0000 7 -265.255407147 0.000000000 0.000000 1.268E-11 1 0.0000 8 -265.255407147 0.000000000 0.000000 6.516E-12 1 0.0000 9 -265.255407147 0.000000000 0.000000 2.229E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.2554071471 AFTER 9 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 9.88 , TOTAL = 2266.1 SECONDS ( 37.8 MIN) WALL CLOCK TIME: STEP = 17.57 , TOTAL = 4404.6 SECONDS ( 73.4 MIN) CPU UTILIZATION: STEP = 56.25%, TOTAL = 51.45% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.29 , TOTAL = 2266.4 SECONDS ( 37.8 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 4404.9 SECONDS ( 73.4 MIN) CPU UTILIZATION: STEP = 100.46%, TOTAL = 51.45% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.29 , TOTAL = 2266.7 SECONDS ( 37.8 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 4405.2 SECONDS ( 73.4 MIN) CPU UTILIZATION: STEP = 99.98%, TOTAL = 51.45% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.255488015 -265.255488015 0.000029 6.294E-09 1 0.0000 2 -265.255488020 -0.000000005 0.000012 4.419E-09 1 0.0000 3 -265.255488021 -0.000000001 0.000008 1.668E-09 1 0.0000 4 -265.255488021 0.000000000 0.000003 1.408E-10 1 0.0000 5 -265.255488022 0.000000000 0.000001 1.070E-10 1 0.0000 6 -265.255488022 0.000000000 0.000000 3.926E-11 1 0.0000 7 -265.255488022 0.000000000 0.000000 1.318E-11 1 0.0000 8 -265.255488022 0.000000000 0.000000 6.792E-12 1 0.0000 9 -265.255488022 0.000000000 0.000000 2.303E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.2554880216 AFTER 9 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 9.66 , TOTAL = 2276.3 SECONDS ( 37.9 MIN) WALL CLOCK TIME: STEP = 17.97 , TOTAL = 4423.2 SECONDS ( 73.7 MIN) CPU UTILIZATION: STEP = 53.76%, TOTAL = 51.46% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.29 , TOTAL = 2276.6 SECONDS ( 37.9 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 4423.5 SECONDS ( 73.7 MIN) CPU UTILIZATION: STEP = 100.80%, TOTAL = 51.47% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.29 , TOTAL = 2276.9 SECONDS ( 37.9 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 4423.8 SECONDS ( 73.7 MIN) CPU UTILIZATION: STEP = 100.68%, TOTAL = 51.47% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.255285824 -265.255285824 0.000088 2.730E-08 1 0.0000 2 -265.255285864 -0.000000040 0.000036 1.496E-08 1 0.0000 3 -265.255285875 -0.000000011 0.000021 9.327E-09 1 0.0000 4 -265.255285879 -0.000000004 0.000008 1.241E-09 1 0.0000 5 -265.255285880 -0.000000001 0.000005 9.250E-10 1 0.0000 6 -265.255285880 0.000000000 0.000001 4.133E-10 1 0.0000 7 -265.255285880 0.000000000 0.000001 1.314E-10 1 0.0000 8 -265.255285880 0.000000000 0.000000 8.620E-11 1 0.0000 9 -265.255285880 0.000000000 0.000000 1.765E-11 1 0.0000 10 -265.255285880 0.000000000 0.000000 5.812E-12 1 0.0000 11 -265.255285880 0.000000000 0.000000 2.654E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.2552858800 AFTER 11 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 12.52 , TOTAL = 2289.4 SECONDS ( 38.2 MIN) WALL CLOCK TIME: STEP = 21.16 , TOTAL = 4444.9 SECONDS ( 74.1 MIN) CPU UTILIZATION: STEP = 59.18%, TOTAL = 51.51% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.37 , TOTAL = 2289.8 SECONDS ( 38.2 MIN) WALL CLOCK TIME: STEP = 0.37 , TOTAL = 4445.3 SECONDS ( 74.1 MIN) CPU UTILIZATION: STEP = 100.91%, TOTAL = 51.51% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.30 , TOTAL = 2290.1 SECONDS ( 38.2 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 4445.6 SECONDS ( 74.1 MIN) CPU UTILIZATION: STEP = 102.01%, TOTAL = 51.51% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.255245541 -265.255245541 0.000030 8.368E-09 1 0.0000 2 -265.255245546 -0.000000005 0.000012 2.858E-09 1 0.0000 3 -265.255245547 -0.000000001 0.000006 3.109E-09 1 0.0000 4 -265.255245548 0.000000000 0.000002 5.720E-10 1 0.0000 5 -265.255245548 0.000000000 0.000001 2.431E-10 1 0.0000 6 -265.255245548 0.000000000 0.000000 8.771E-11 1 0.0000 7 -265.255245548 0.000000000 0.000000 2.921E-11 1 0.0000 8 -265.255245548 0.000000000 0.000000 1.135E-11 1 0.0000 9 -265.255245548 0.000000000 0.000000 2.180E-12 1 0.0000 10 -265.255245548 0.000000000 0.000000 6.507E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.2552455480 AFTER 10 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 11.53 , TOTAL = 2301.6 SECONDS ( 38.4 MIN) WALL CLOCK TIME: STEP = 19.69 , TOTAL = 4465.3 SECONDS ( 74.4 MIN) CPU UTILIZATION: STEP = 58.54%, TOTAL = 51.55% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.16 , TOTAL = 2301.8 SECONDS ( 38.4 MIN) WALL CLOCK TIME: STEP = 0.31 , TOTAL = 4465.6 SECONDS ( 74.4 MIN) CPU UTILIZATION: STEP = 51.21%, TOTAL = 51.55% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.18 , TOTAL = 2302.0 SECONDS ( 38.4 MIN) WALL CLOCK TIME: STEP = 0.32 , TOTAL = 4465.9 SECONDS ( 74.4 MIN) CPU UTILIZATION: STEP = 56.24%, TOTAL = 51.55% Norm(a2) = 0.2249589306 Norm(b2) = 0.1632534026 Norm(a1) = 0.2336118859 Norm(b1) = 0.1653516243 Alpha(a2,b2) = 0.9797451136 Alpha(a1,b1) = 0.9801488053 Alpha(a1,a2) = 0.9997657211 Alpha(b1,b2) = 0.9997829168 Alpha(a1,b2) = 0.9792899245 Alpha(a2,b1) = 0.9801876176 Lambda 1 = 12.5098000467 Lambda 2 = 4.7699369925 Lambda sc = 0.6191403397 Lambda = 3.0000000000 DELTA ENERGY IS 0.054365798006 NSERCH= 41 ENERGY= -265.1730939 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 HYDROGEN 1.0 -0.0072671 -0.0061009 0.0000000 2 OXYGEN 8.0 -0.0115367 -0.0193107 0.0000000 3 CARBON 6.0 0.0443817 0.0525218 0.0000000 4 CARBON 6.0 -0.0652299 -0.0207323 0.0000000 5 CARBON 6.0 0.0029589 -0.0340665 0.0000000 6 OXYGEN 8.0 0.0335288 0.0280025 0.0000000 7 HYDROGEN 1.0 -0.0005403 0.0007794 0.0000000 8 HYDROGEN 1.0 0.0010192 -0.0015616 0.0000000 9 HYDROGEN 1.0 0.0026854 0.0004683 0.0000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 SYM.CRD. 2.3393378 0.0135171 2 SYM.CRD. 0.0687680 -0.0236713 3 SYM.CRD. 0.5813202 0.0008697 4 SYM.CRD. 0.4852132 0.0127391 5 SYM.CRD. -3.0612944 0.0041930 6 SYM.CRD. -1.3245132 -0.0134560 7 SYM.CRD. 0.0000000 0.0000000 8 SYM.CRD. 0.0000000 0.0000000 9 SYM.CRD. -0.9394915 0.0062825 10 SYM.CRD. -0.2892500 -0.0111139 11 SYM.CRD. 0.0000000 0.0000000 12 SYM.CRD. -0.1295163 0.0188918 13 SYM.CRD. 0.3522979 0.0154673 14 SYM.CRD. 0.1528153 0.0198694 15 SYM.CRD. -0.0430050 0.0332955 16 SYM.CRD. 0.0683292 0.0238674 17 SYM.CRD. 0.4612662 -0.0286689 18 SYM.CRD. 0.0000000 0.0000000 19 SYM.CRD. 0.5080634 -0.0199239 20 SYM.CRD. 0.0000000 0.0000000 21 SYM.CRD. 0.0000000 0.0000000 MAXIMUM GRADIENT = 0.0332955 RMS GRADIENT = 0.0156688 HESSIAN UPDATED USING THE BFGS FORMULA RADIUS OF STEP TAKEN= 0.09528 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00010243 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 5 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 6 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 7 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 8 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00267436 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.03172569 TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.15 , TOTAL = 2302.1 SECONDS ( 38.4 MIN) WALL CLOCK TIME: STEP = 0.30 , TOTAL = 4466.2 SECONDS ( 74.4 MIN) CPU UTILIZATION: STEP = 49.30%, TOTAL = 51.55% NSERCH= 42 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -0.6297232314 -0.2780789355 0.0000000000 OXYGEN 8.0 0.8212498513 -0.2973138176 0.0000000000 CARBON 6.0 0.9919750831 -1.5262038115 0.0000000000 CARBON 6.0 -0.0661473283 -2.5357440863 0.0000000000 CARBON 6.0 -2.1839066319 -1.5115188018 0.0000000000 OXYGEN 8.0 -1.6627991377 -0.3479458200 0.0000000000 HYDROGEN 1.0 1.9818277575 -1.9727250148 0.0000000000 HYDROGEN 1.0 -3.2398313082 -1.7093703596 0.0000000000 HYDROGEN 1.0 -0.0414836453 -3.6017610232 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -0.6297232314 -0.2780789355 0.0000000000 OXYGEN 8.0 0.8212498513 -0.2973138176 0.0000000000 CARBON 6.0 0.9919750831 -1.5262038115 0.0000000000 CARBON 6.0 -0.0661473283 -2.5357440863 0.0000000000 CARBON 6.0 -2.1839066319 -1.5115188018 0.0000000000 OXYGEN 8.0 -1.6627991377 -0.3479458200 0.0000000000 HYDROGEN 1.0 1.9818277575 -1.9727250148 0.0000000000 HYDROGEN 1.0 -3.2398313082 -1.7093703596 0.0000000000 HYDROGEN 1.0 -0.0414836453 -3.6017610232 0.0000000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 1 2 2.7421825 1.4511006 2 STRETCH 1 6 1.9566899 1.0354358 3 STRETCH 2 3 2.3445687 1.2406924 4 STRETCH 3 4 2.7636521 1.4624618 5 STRETCH 3 7 2.0520628 1.0859049 6 STRETCH 4 5 4.4454541 2.3524332 7 STRETCH 4 9 2.0150190 1.0663022 8 STRETCH 5 6 2.4092747 1.2749334 9 STRETCH 5 8 2.0301341 1.0743008 10 BEND 1 2 3 1.7220949 98.6687691 11 BEND 1 6 5 2.0593890 117.9942960 12 BEND 2 1 6 3.0608098 175.3714809 13 BEND 2 3 4 2.1946599 125.7447469 14 BEND 2 3 7 2.1326063 122.1893411 15 BEND 3 4 5 1.9292152 110.5358867 16 BEND 3 4 9 2.3095705 132.3286411 17 BEND 4 3 7 1.9559191 112.0659119 18 BEND 4 5 6 1.6002020 91.6848204 19 BEND 4 5 8 2.5058964 143.5772892 20 BEND 5 4 9 2.0443997 117.1354722 21 BEND 6 5 8 2.1770869 124.7378905 22 TORSION 1 2 3 4 0.0000000 0.0000009 23 TORSION 1 6 5 4 0.0000000 0.0000000 24 TORSION 2 1 6 5 0.0000000 0.0000000 25 TORSION 2 3 4 5 0.0000000 0.0000000 26 TORSION 3 2 1 6 0.0000000 0.0000000 27 TORSION 3 4 5 6 0.0000000 0.0000000 28 TORSION 7 3 4 9 0.0000000 0.0000000 29 TORSION 8 5 4 9 0.0000000 0.0000000 30 PLA.BEND 1 2 3 7 0.0000000 0.0000000 31 PLA.BEND 1 6 5 8 0.0000000 0.0000000 32 PLA.BEND 2 3 4 9 0.0000000 0.0000000 33 PLA.BEND 3 4 5 8 0.0000000 0.0000000 34 PLA.BEND 5 4 3 7 0.0000000 0.0000000 35 PLA.BEND 6 5 4 9 0.0000000 0.0000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ HYDROGEN OXYGEN CARBON CARBON 1 HYDROGEN 0.0000000 1.4511006 * 2.0463922 * 2.3269443 * 2 OXYGEN 1.4511006 * 0.0000000 1.2406924 * 2.4079128 * 3 CARBON 2.0463922 * 1.2406924 * 0.0000000 1.4624618 * 4 CARBON 2.3269443 * 2.4079128 * 1.4624618 * 0.0000000 5 CARBON 1.9841522 * 3.2411818 3.1759157 2.3524332 * 6 OXYGEN 1.0354358 * 2.4845649 * 2.9044996 * 2.7084605 * 7 HYDROGEN 3.1132016 2.0381226 * 1.0859049 * 2.1239568 * 8 HYDROGEN 2.9767867 * 4.2995679 4.2357686 3.2795066 9 HYDROGEN 3.3753353 3.4152131 2.3186148 * 1.0663022 * CARBON OXYGEN HYDROGEN HYDROGEN 1 HYDROGEN 1.9841522 * 1.0354358 * 3.1132016 2.9767867 * 2 OXYGEN 3.2411818 2.4845649 * 2.0381226 * 4.2995679 3 CARBON 3.1759157 2.9044996 * 1.0859049 * 4.2357686 4 CARBON 2.3524332 * 2.7084605 * 2.1239568 * 3.2795066 5 CARBON 0.0000000 1.2749334 * 4.1911877 1.0743008 * 6 OXYGEN 1.2749334 * 0.0000000 3.9903900 2.0833884 * 7 HYDROGEN 4.1911877 3.9903900 0.0000000 5.2282960 8 HYDROGEN 1.0743008 * 2.0833884 * 5.2282960 0.0000000 9 HYDROGEN 2.9931737 * 3.6353786 2.5976042 * 3.7162576 HYDROGEN 1 HYDROGEN 3.3753353 2 OXYGEN 3.4152131 3 CARBON 2.3186148 * 4 CARBON 1.0663022 * 5 CARBON 2.9931737 * 6 OXYGEN 3.6353786 7 HYDROGEN 2.5976042 * 8 HYDROGEN 3.7162576 9 HYDROGEN 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.10 , TOTAL = 2302.2 SECONDS ( 38.4 MIN) WALL CLOCK TIME: STEP = 0.22 , TOTAL = 4466.4 SECONDS ( 74.4 MIN) CPU UTILIZATION: STEP = 45.91%, TOTAL = 51.55% CONDITION NUMBER OF OVERLAP MATRIX IS: 2.85597403E+00 ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.26 , TOTAL = 2302.5 SECONDS ( 38.4 MIN) WALL CLOCK TIME: STEP = 0.53 , TOTAL = 4466.9 SECONDS ( 74.4 MIN) CPU UTILIZATION: STEP = 49.25%, TOTAL = 51.55% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.247520712 -265.247520712 0.004369 7.377E-05 1 0.0000 2 -265.247765263 -0.000244551 0.001455 2.719E-05 1 0.0000 3 -265.247795279 -0.000030016 0.000399 3.344E-06 1 0.0000 4 -265.247797185 -0.000001906 0.000395 5.333E-06 1 0.0000 5 -265.247798167 -0.000000982 0.000153 1.163E-06 1 0.0000 6 -265.247798378 -0.000000211 0.000070 4.994E-07 1 0.0000 7 -265.247798435 -0.000000057 0.000016 1.063E-07 1 0.0000 8 -265.247798441 -0.000000006 0.000006 4.081E-08 1 0.0000 9 -265.247798442 -0.000000001 0.000004 2.064E-08 1 0.0000 10 -265.247798442 0.000000000 0.000002 6.161E-09 1 0.0000 11 -265.247798442 0.000000000 0.000001 1.449E-09 1 0.0000 12 -265.247798442 0.000000000 0.000000 6.094E-10 1 0.0000 13 -265.247798442 0.000000000 0.000000 1.328E-10 1 0.0000 14 -265.247798442 0.000000000 0.000000 1.647E-11 1 0.0000 15 -265.247798442 0.000000000 0.000000 2.950E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.2477984421 AFTER 15 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 16.37 , TOTAL = 2318.9 SECONDS ( 38.6 MIN) WALL CLOCK TIME: STEP = 30.17 , TOTAL = 4497.1 SECONDS ( 75.0 MIN) CPU UTILIZATION: STEP = 54.27%, TOTAL = 51.56% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.16 , TOTAL = 2319.0 SECONDS ( 38.7 MIN) WALL CLOCK TIME: STEP = 0.31 , TOTAL = 4497.4 SECONDS ( 75.0 MIN) CPU UTILIZATION: STEP = 50.84%, TOTAL = 51.56% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.19 , TOTAL = 2319.2 SECONDS ( 38.7 MIN) WALL CLOCK TIME: STEP = 0.35 , TOTAL = 4497.8 SECONDS ( 75.0 MIN) CPU UTILIZATION: STEP = 54.44%, TOTAL = 51.56% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.247878970 -265.247878970 0.000031 6.520E-09 1 0.0000 2 -265.247878975 -0.000000005 0.000013 4.610E-09 1 0.0000 3 -265.247878976 -0.000000002 0.000008 1.904E-09 1 0.0000 4 -265.247878977 -0.000000001 0.000003 1.633E-10 1 0.0000 5 -265.247878977 0.000000000 0.000002 1.335E-10 1 0.0000 6 -265.247878977 0.000000000 0.000001 5.130E-11 1 0.0000 7 -265.247878977 0.000000000 0.000000 1.775E-11 1 0.0000 8 -265.247878977 0.000000000 0.000000 9.770E-12 1 0.0000 9 -265.247878977 0.000000000 0.000000 2.540E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.2478789771 AFTER 9 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 8.80 , TOTAL = 2328.0 SECONDS ( 38.8 MIN) WALL CLOCK TIME: STEP = 17.58 , TOTAL = 4515.4 SECONDS ( 75.3 MIN) CPU UTILIZATION: STEP = 50.05%, TOTAL = 51.56% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.10 , TOTAL = 2328.1 SECONDS ( 38.8 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 4515.6 SECONDS ( 75.3 MIN) CPU UTILIZATION: STEP = 34.76%, TOTAL = 51.56% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.09 , TOTAL = 2328.2 SECONDS ( 38.8 MIN) WALL CLOCK TIME: STEP = 0.26 , TOTAL = 4515.9 SECONDS ( 75.3 MIN) CPU UTILIZATION: STEP = 35.14%, TOTAL = 51.56% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.247959399 -265.247959399 0.000031 6.464E-09 1 0.0000 2 -265.247959404 -0.000000005 0.000013 4.593E-09 1 0.0000 3 -265.247959406 -0.000000002 0.000008 1.875E-09 1 0.0000 4 -265.247959406 -0.000000001 0.000003 1.683E-10 1 0.0000 5 -265.247959406 0.000000000 0.000002 1.392E-10 1 0.0000 6 -265.247959407 0.000000000 0.000001 5.309E-11 1 0.0000 7 -265.247959407 0.000000000 0.000000 1.840E-11 1 0.0000 8 -265.247959407 0.000000000 0.000000 1.016E-11 1 0.0000 9 -265.247959407 0.000000000 0.000000 2.607E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.2479594065 AFTER 9 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 9.76 , TOTAL = 2338.0 SECONDS ( 39.0 MIN) WALL CLOCK TIME: STEP = 17.58 , TOTAL = 4533.5 SECONDS ( 75.6 MIN) CPU UTILIZATION: STEP = 55.52%, TOTAL = 51.57% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.14 , TOTAL = 2338.1 SECONDS ( 39.0 MIN) WALL CLOCK TIME: STEP = 0.28 , TOTAL = 4533.8 SECONDS ( 75.6 MIN) CPU UTILIZATION: STEP = 49.36%, TOTAL = 51.57% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.15 , TOTAL = 2338.3 SECONDS ( 39.0 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 4534.1 SECONDS ( 75.6 MIN) CPU UTILIZATION: STEP = 52.07%, TOTAL = 51.57% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.247756319 -265.247756319 0.000092 2.908E-08 1 0.0000 2 -265.247756361 -0.000000042 0.000038 1.603E-08 1 0.0000 3 -265.247756372 -0.000000012 0.000023 1.122E-08 1 0.0000 4 -265.247756377 -0.000000005 0.000008 1.440E-09 1 0.0000 5 -265.247756378 -0.000000001 0.000005 1.133E-09 1 0.0000 6 -265.247756378 0.000000000 0.000002 4.857E-10 1 0.0000 7 -265.247756378 0.000000000 0.000001 1.567E-10 1 0.0000 8 -265.247756378 0.000000000 0.000000 9.932E-11 1 0.0000 9 -265.247756378 0.000000000 0.000000 1.958E-11 1 0.0000 10 -265.247756378 0.000000000 0.000000 5.359E-12 1 0.0000 11 -265.247756378 0.000000000 0.000000 2.911E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.2477563783 AFTER 11 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 11.29 , TOTAL = 2349.5 SECONDS ( 39.2 MIN) WALL CLOCK TIME: STEP = 22.62 , TOTAL = 4556.7 SECONDS ( 75.9 MIN) CPU UTILIZATION: STEP = 49.90%, TOTAL = 51.56% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.10 , TOTAL = 2349.6 SECONDS ( 39.2 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 4557.0 SECONDS ( 75.9 MIN) CPU UTILIZATION: STEP = 34.89%, TOTAL = 51.56% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.11 , TOTAL = 2349.8 SECONDS ( 39.2 MIN) WALL CLOCK TIME: STEP = 0.28 , TOTAL = 4557.2 SECONDS ( 76.0 MIN) CPU UTILIZATION: STEP = 39.70%, TOTAL = 51.56% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.247714258 -265.247714258 0.000030 8.200E-09 1 0.0000 2 -265.247714263 -0.000000005 0.000012 2.655E-09 1 0.0000 3 -265.247714264 -0.000000001 0.000007 3.157E-09 1 0.0000 4 -265.247714265 -0.000000001 0.000002 5.722E-10 1 0.0000 5 -265.247714265 0.000000000 0.000001 2.492E-10 1 0.0000 6 -265.247714265 0.000000000 0.000000 8.039E-11 1 0.0000 7 -265.247714265 0.000000000 0.000000 2.578E-11 1 0.0000 8 -265.247714265 0.000000000 0.000000 9.897E-12 1 0.0000 9 -265.247714265 0.000000000 0.000000 2.040E-12 1 0.0000 10 -265.247714265 0.000000000 0.000000 4.262E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.2477142650 AFTER 10 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 9.08 , TOTAL = 2358.8 SECONDS ( 39.3 MIN) WALL CLOCK TIME: STEP = 20.39 , TOTAL = 4577.6 SECONDS ( 76.3 MIN) CPU UTILIZATION: STEP = 44.54%, TOTAL = 51.53% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.31 , TOTAL = 2359.1 SECONDS ( 39.3 MIN) WALL CLOCK TIME: STEP = 0.31 , TOTAL = 4577.9 SECONDS ( 76.3 MIN) CPU UTILIZATION: STEP = 98.84%, TOTAL = 51.53% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.30 , TOTAL = 2359.4 SECONDS ( 39.3 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 4578.2 SECONDS ( 76.3 MIN) CPU UTILIZATION: STEP = 104.12%, TOTAL = 51.54% Norm(a2) = 0.2178163566 Norm(b2) = 0.1586706650 Norm(a1) = 0.2249589306 Norm(b1) = 0.1632534026 Alpha(a2,b2) = 0.9823452403 Alpha(a1,b1) = 0.9797451136 Alpha(a1,a2) = 0.9997494203 Alpha(b1,b2) = 0.9994731309 Alpha(a1,b2) = 0.9803238951 Alpha(a2,b1) = 0.9812154309 Lambda 1 = 13.2312480295 Lambda 2 = 4.7311994898 Lambda sc = 0.3434396144 Lambda = 3.0000000000 DELTA ENERGY IS 0.051398479194 NSERCH= 42 ENERGY= -265.1753545 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 HYDROGEN 1.0 -0.0018722 -0.0056340 0.0000000 2 OXYGEN 8.0 -0.0136046 -0.0153710 0.0000000 3 CARBON 6.0 0.0411491 0.0504835 0.0000000 4 CARBON 6.0 -0.0564213 -0.0225554 0.0000000 5 CARBON 6.0 0.0027643 -0.0320847 0.0000000 6 OXYGEN 8.0 0.0283815 0.0236098 0.0000000 7 HYDROGEN 1.0 -0.0011675 -0.0001596 0.0000000 8 HYDROGEN 1.0 -0.0003142 0.0010027 0.0000000 9 HYDROGEN 1.0 0.0010850 0.0007088 0.0000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 SYM.CRD. 2.3657967 0.0157389 2 SYM.CRD. 0.0780237 -0.0217234 3 SYM.CRD. 0.5874809 -0.0004487 4 SYM.CRD. 0.4727006 0.0138094 5 SYM.CRD. -3.0694649 0.0029938 6 SYM.CRD. -1.3294363 -0.0085830 7 SYM.CRD. 0.0000000 0.0000000 8 SYM.CRD. 0.0000000 0.0000000 9 SYM.CRD. -0.9429898 0.0047327 10 SYM.CRD. -0.2952013 -0.0122131 11 SYM.CRD. 0.0000000 0.0000000 12 SYM.CRD. -0.1510985 0.0170681 13 SYM.CRD. 0.3565778 0.0162119 14 SYM.CRD. 0.1400249 0.0150346 15 SYM.CRD. -0.0472335 0.0295169 16 SYM.CRD. 0.0750081 0.0218873 17 SYM.CRD. 0.4724469 -0.0271503 18 SYM.CRD. 0.0000000 0.0000000 19 SYM.CRD. 0.5323110 -0.0175510 20 SYM.CRD. 0.0000000 0.0000000 21 SYM.CRD. 0.0000000 0.0000000 MAXIMUM GRADIENT = 0.0295169 RMS GRADIENT = 0.0143765 HESSIAN UPDATED USING THE BFGS FORMULA RADIUS OF STEP TAKEN= 0.10254 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00011759 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 5 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 6 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 7 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 8 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 9 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 10 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 11 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 12 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 13 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 14 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 15 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 16 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00395372 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.04337394 TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.61 , TOTAL = 2360.0 SECONDS ( 39.3 MIN) WALL CLOCK TIME: STEP = 0.61 , TOTAL = 4578.8 SECONDS ( 76.3 MIN) CPU UTILIZATION: STEP = 100.27%, TOTAL = 51.54% NSERCH= 43 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -0.6439391889 -0.2762470841 0.0000000000 OXYGEN 8.0 0.8126723182 -0.3057472438 0.0000000000 CARBON 6.0 1.0040234919 -1.5311464496 0.0000000000 CARBON 6.0 -0.0367814877 -2.5498579954 0.0000000000 CARBON 6.0 -2.1959723551 -1.5010348295 0.0000000000 OXYGEN 8.0 -1.6766031438 -0.3343304936 0.0000000000 HYDROGEN 1.0 2.0012861251 -1.9618038103 0.0000000000 HYDROGEN 1.0 -3.2547293155 -1.6883091958 0.0000000000 HYDROGEN 1.0 -0.0260647546 -3.6157435549 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -0.6439391889 -0.2762470841 0.0000000000 OXYGEN 8.0 0.8126723182 -0.3057472438 0.0000000000 CARBON 6.0 1.0040234919 -1.5311464496 0.0000000000 CARBON 6.0 -0.0367814877 -2.5498579954 0.0000000000 CARBON 6.0 -2.1959723551 -1.5010348295 0.0000000000 OXYGEN 8.0 -1.6766031438 -0.3343304936 0.0000000000 HYDROGEN 1.0 2.0012861251 -1.9618038103 0.0000000000 HYDROGEN 1.0 -3.2547293155 -1.6883091958 0.0000000000 HYDROGEN 1.0 -0.0260647546 -3.6157435549 0.0000000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 1 2 2.7531611 1.4569102 2 STRETCH 1 6 1.9545363 1.0342962 3 STRETCH 2 3 2.3437315 1.2402494 4 STRETCH 3 4 2.7521627 1.4563819 5 STRETCH 3 7 2.0527666 1.0862774 6 STRETCH 4 5 4.5361829 2.4004448 7 STRETCH 4 9 2.0143334 1.0659394 8 STRETCH 5 6 2.4133387 1.2770839 9 STRETCH 5 8 2.0318184 1.0751921 10 BEND 1 2 3 1.7459493 100.0355277 11 BEND 1 6 5 2.0458044 117.2159562 12 BEND 2 1 6 3.0651558 175.6204934 13 BEND 2 3 4 2.1905642 125.5100857 14 BEND 2 3 7 2.1333489 122.2318908 15 BEND 3 4 5 1.9147402 109.7065340 16 BEND 3 4 9 2.3354135 133.8093344 17 BEND 4 3 7 1.9592721 112.2580235 18 BEND 4 5 6 1.6041566 91.9114030 19 BEND 4 5 8 2.5143408 144.0611153 20 BEND 5 4 9 2.0330316 116.4841317 21 BEND 6 5 8 2.1646879 124.0274817 22 TORSION 1 2 3 4 0.0000000 0.0000000 23 TORSION 1 6 5 4 0.0000000 0.0000000 24 TORSION 2 1 6 5 0.0000000 0.0000000 25 TORSION 2 3 4 5 0.0000000 0.0000000 26 TORSION 3 2 1 6 0.0000000 0.0000000 27 TORSION 3 4 5 6 0.0000000 0.0000000 28 TORSION 7 3 4 9 0.0000000 0.0000000 29 TORSION 8 5 4 9 0.0000000 0.0000000 30 PLA.BEND 1 2 3 7 0.0000000 0.0000000 31 PLA.BEND 1 6 5 8 0.0000000 0.0000000 32 PLA.BEND 2 3 4 9 0.0000000 0.0000000 33 PLA.BEND 3 4 5 8 0.0000000 0.0000000 34 PLA.BEND 5 4 3 7 0.0000000 0.0000000 35 PLA.BEND 6 5 4 9 0.0000000 0.0000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ HYDROGEN OXYGEN CARBON CARBON 1 HYDROGEN 0.0000000 1.4569102 * 2.0713651 * 2.3532843 * 2 OXYGEN 1.4569102 * 0.0000000 1.2402494 * 2.3995010 * 3 CARBON 2.0713651 * 1.2402494 * 0.0000000 1.4563819 * 4 CARBON 2.3532843 * 2.3995010 * 1.4563819 * 0.0000000 5 CARBON 1.9770969 * 3.2373840 3.2001375 2.4004448 * 6 OXYGEN 1.0342962 * 2.4894396 * 2.9356648 * 2.7563703 * 7 HYDROGEN 3.1366094 2.0384617 * 1.0862774 * 2.1212089 * 8 HYDROGEN 2.9681888 * 4.2959555 4.2616517 3.3312842 9 HYDROGEN 3.3961751 3.4146091 2.3252154 * 1.0659394 * CARBON OXYGEN HYDROGEN HYDROGEN 1 HYDROGEN 1.9770969 * 1.0342962 * 3.1366094 2.9681888 * 2 OXYGEN 3.2373840 2.4894396 * 2.0384617 * 4.2959555 3 CARBON 3.2001375 2.9356648 * 1.0862774 * 4.2616517 4 CARBON 2.4004448 * 2.7563703 * 2.1212089 * 3.3312842 5 CARBON 0.0000000 1.2770839 * 4.2224740 1.0751921 * 6 OXYGEN 1.2770839 * 0.0000000 4.0218825 2.0793606 * 7 HYDROGEN 4.2224740 4.0218825 0.0000000 5.2631262 8 HYDROGEN 1.0751921 * 2.0793606 * 5.2631262 0.0000000 9 HYDROGEN 3.0299327 3.6731388 2.6164228 * 3.7602231 HYDROGEN 1 HYDROGEN 3.3961751 2 OXYGEN 3.4146091 3 CARBON 2.3252154 * 4 CARBON 1.0659394 * 5 CARBON 3.0299327 6 OXYGEN 3.6731388 7 HYDROGEN 2.6164228 * 8 HYDROGEN 3.7602231 9 HYDROGEN 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.19 , TOTAL = 2360.2 SECONDS ( 39.3 MIN) WALL CLOCK TIME: STEP = 0.21 , TOTAL = 4579.0 SECONDS ( 76.3 MIN) CPU UTILIZATION: STEP = 90.21%, TOTAL = 51.54% CONDITION NUMBER OF OVERLAP MATRIX IS: 2.85782656E+00 ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.56 , TOTAL = 2360.8 SECONDS ( 39.3 MIN) WALL CLOCK TIME: STEP = 0.57 , TOTAL = 4579.6 SECONDS ( 76.3 MIN) CPU UTILIZATION: STEP = 98.78%, TOTAL = 51.55% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.240209683 -265.240209683 0.005410 9.132E-05 1 0.0000 2 -265.240520569 -0.000310886 0.001742 3.184E-05 1 0.0000 3 -265.240556178 -0.000035609 0.000376 3.534E-06 1 0.0000 4 -265.240558079 -0.000001901 0.000364 5.341E-06 1 0.0000 5 -265.240559004 -0.000000925 0.000142 1.040E-06 1 0.0000 6 -265.240559199 -0.000000195 0.000067 4.559E-07 1 0.0000 7 -265.240559260 -0.000000061 0.000018 1.126E-07 1 0.0000 8 -265.240559268 -0.000000008 0.000008 4.245E-08 1 0.0000 9 -265.240559270 -0.000000001 0.000003 1.572E-08 1 0.0000 10 -265.240559270 0.000000000 0.000001 4.975E-09 1 0.0000 11 -265.240559270 0.000000000 0.000001 1.357E-09 1 0.0000 12 -265.240559270 0.000000000 0.000000 3.908E-10 1 0.0000 13 -265.240559270 0.000000000 0.000000 6.269E-11 1 0.0000 14 -265.240559270 0.000000000 0.000000 1.741E-11 1 0.0000 15 -265.240559270 0.000000000 0.000000 2.502E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.2405592699 AFTER 15 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 15.04 , TOTAL = 2375.8 SECONDS ( 39.6 MIN) WALL CLOCK TIME: STEP = 29.11 , TOTAL = 4608.7 SECONDS ( 76.8 MIN) CPU UTILIZATION: STEP = 51.67%, TOTAL = 51.55% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.33 , TOTAL = 2376.2 SECONDS ( 39.6 MIN) WALL CLOCK TIME: STEP = 0.36 , TOTAL = 4609.1 SECONDS ( 76.8 MIN) CPU UTILIZATION: STEP = 92.57%, TOTAL = 51.55% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.26 , TOTAL = 2376.4 SECONDS ( 39.6 MIN) WALL CLOCK TIME: STEP = 0.25 , TOTAL = 4609.3 SECONDS ( 76.8 MIN) CPU UTILIZATION: STEP = 102.69%, TOTAL = 51.56% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.240639382 -265.240639382 0.000032 6.584E-09 1 0.0000 2 -265.240639387 -0.000000005 0.000013 4.529E-09 1 0.0000 3 -265.240639389 -0.000000002 0.000008 2.022E-09 1 0.0000 4 -265.240639390 -0.000000001 0.000003 1.767E-10 1 0.0000 5 -265.240639390 0.000000000 0.000002 1.540E-10 1 0.0000 6 -265.240639390 0.000000000 0.000001 5.989E-11 1 0.0000 7 -265.240639390 0.000000000 0.000000 2.130E-11 1 0.0000 8 -265.240639390 0.000000000 0.000000 1.194E-11 1 0.0000 9 -265.240639390 0.000000000 0.000000 2.669E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.2406393897 AFTER 9 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 10.31 , TOTAL = 2386.7 SECONDS ( 39.8 MIN) WALL CLOCK TIME: STEP = 18.62 , TOTAL = 4628.0 SECONDS ( 77.1 MIN) CPU UTILIZATION: STEP = 55.38%, TOTAL = 51.57% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.14 , TOTAL = 2386.9 SECONDS ( 39.8 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 4628.2 SECONDS ( 77.1 MIN) CPU UTILIZATION: STEP = 47.51%, TOTAL = 51.57% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.17 , TOTAL = 2387.0 SECONDS ( 39.8 MIN) WALL CLOCK TIME: STEP = 0.31 , TOTAL = 4628.6 SECONDS ( 77.1 MIN) CPU UTILIZATION: STEP = 55.36%, TOTAL = 51.57% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.240719397 -265.240719397 0.000032 6.551E-09 1 0.0000 2 -265.240719403 -0.000000005 0.000013 4.546E-09 1 0.0000 3 -265.240719404 -0.000000002 0.000009 2.016E-09 1 0.0000 4 -265.240719405 -0.000000001 0.000003 1.826E-10 1 0.0000 5 -265.240719405 0.000000000 0.000002 1.598E-10 1 0.0000 6 -265.240719405 0.000000000 0.000001 6.177E-11 1 0.0000 7 -265.240719405 0.000000000 0.000000 2.197E-11 1 0.0000 8 -265.240719405 0.000000000 0.000000 1.235E-11 1 0.0000 9 -265.240719405 0.000000000 0.000000 2.733E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.2407194052 AFTER 9 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 9.91 , TOTAL = 2397.0 SECONDS ( 39.9 MIN) WALL CLOCK TIME: STEP = 17.37 , TOTAL = 4645.9 SECONDS ( 77.4 MIN) CPU UTILIZATION: STEP = 57.07%, TOTAL = 51.59% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.29 , TOTAL = 2397.3 SECONDS ( 40.0 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 4646.2 SECONDS ( 77.4 MIN) CPU UTILIZATION: STEP = 101.15%, TOTAL = 51.60% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.29 , TOTAL = 2397.5 SECONDS ( 40.0 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 4646.5 SECONDS ( 77.4 MIN) CPU UTILIZATION: STEP = 100.66%, TOTAL = 51.60% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.240515424 -265.240515424 0.000095 3.075E-08 1 0.0000 2 -265.240515467 -0.000000044 0.000038 1.646E-08 1 0.0000 3 -265.240515480 -0.000000012 0.000023 1.287E-08 1 0.0000 4 -265.240515485 -0.000000005 0.000008 1.536E-09 1 0.0000 5 -265.240515486 -0.000000001 0.000006 1.307E-09 1 0.0000 6 -265.240515486 0.000000000 0.000002 5.335E-10 1 0.0000 7 -265.240515486 0.000000000 0.000001 1.725E-10 1 0.0000 8 -265.240515486 0.000000000 0.000000 1.059E-10 1 0.0000 9 -265.240515486 0.000000000 0.000000 2.011E-11 1 0.0000 10 -265.240515486 0.000000000 0.000000 4.780E-12 1 0.0000 11 -265.240515486 0.000000000 0.000000 2.924E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.2405154863 AFTER 11 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 11.22 , TOTAL = 2408.8 SECONDS ( 40.1 MIN) WALL CLOCK TIME: STEP = 22.55 , TOTAL = 4669.0 SECONDS ( 77.8 MIN) CPU UTILIZATION: STEP = 49.77%, TOTAL = 51.59% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.15 , TOTAL = 2408.9 SECONDS ( 40.1 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 4669.3 SECONDS ( 77.8 MIN) CPU UTILIZATION: STEP = 51.97%, TOTAL = 51.59% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.14 , TOTAL = 2409.0 SECONDS ( 40.2 MIN) WALL CLOCK TIME: STEP = 0.26 , TOTAL = 4669.6 SECONDS ( 77.8 MIN) CPU UTILIZATION: STEP = 54.66%, TOTAL = 51.59% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.240471644 -265.240471644 0.000031 8.123E-09 1 0.0000 2 -265.240471649 -0.000000005 0.000012 2.455E-09 1 0.0000 3 -265.240471651 -0.000000001 0.000007 3.246E-09 1 0.0000 4 -265.240471651 -0.000000001 0.000002 5.616E-10 1 0.0000 5 -265.240471651 0.000000000 0.000002 2.641E-10 1 0.0000 6 -265.240471651 0.000000000 0.000000 7.389E-11 1 0.0000 7 -265.240471651 0.000000000 0.000000 2.425E-11 1 0.0000 8 -265.240471651 0.000000000 0.000000 8.989E-12 1 0.0000 9 -265.240471651 0.000000000 0.000000 2.067E-12 1 0.0000 10 -265.240471651 0.000000000 0.000000 3.591E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.2404716512 AFTER 10 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 9.46 , TOTAL = 2418.5 SECONDS ( 40.3 MIN) WALL CLOCK TIME: STEP = 19.91 , TOTAL = 4689.5 SECONDS ( 78.2 MIN) CPU UTILIZATION: STEP = 47.51%, TOTAL = 51.57% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.09 , TOTAL = 2418.6 SECONDS ( 40.3 MIN) WALL CLOCK TIME: STEP = 0.28 , TOTAL = 4689.8 SECONDS ( 78.2 MIN) CPU UTILIZATION: STEP = 31.73%, TOTAL = 51.57% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.11 , TOTAL = 2418.7 SECONDS ( 40.3 MIN) WALL CLOCK TIME: STEP = 0.31 , TOTAL = 4690.1 SECONDS ( 78.2 MIN) CPU UTILIZATION: STEP = 35.03%, TOTAL = 51.57% Norm(a2) = 0.2086855414 Norm(b2) = 0.1539609945 Norm(a1) = 0.2178163566 Norm(b1) = 0.1586706650 Alpha(a2,b2) = 0.9833237538 Alpha(a1,b1) = 0.9823452403 Alpha(a1,a2) = 0.9996561600 Alpha(b1,b2) = 0.9995423498 Alpha(a1,b2) = 0.9818305238 Alpha(a2,b1) = 0.9830813755 Lambda 1 = 14.3556072956 Lambda 2 = 4.7266694690 Lambda sc = 0.0000000000 Lambda = 3.0000000000 DELTA ENERGY IS 0.048552416248 NSERCH= 43 ENERGY= -265.1775221 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 HYDROGEN 1.0 0.0019579 -0.0052220 0.0000000 2 OXYGEN 8.0 -0.0152852 -0.0137825 0.0000000 3 CARBON 6.0 0.0401189 0.0490422 0.0000000 4 CARBON 6.0 -0.0507790 -0.0236833 0.0000000 5 CARBON 6.0 -0.0023773 -0.0295942 0.0000000 6 OXYGEN 8.0 0.0268444 0.0213027 0.0000000 7 HYDROGEN 1.0 -0.0011984 -0.0003510 0.0000000 8 HYDROGEN 1.0 -0.0003984 0.0015551 0.0000000 9 HYDROGEN 1.0 0.0011172 0.0007330 0.0000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 SYM.CRD. 2.3922556 0.0180583 2 SYM.CRD. 0.0863365 -0.0193967 3 SYM.CRD. 0.5958616 0.0001294 4 SYM.CRD. 0.4550946 0.0152331 5 SYM.CRD. -3.0774756 0.0018812 6 SYM.CRD. -1.3389648 -0.0081347 7 SYM.CRD. 0.0000000 0.0000000 8 SYM.CRD. 0.0000000 0.0000000 9 SYM.CRD. -0.9457061 0.0041358 10 SYM.CRD. -0.3004090 -0.0124352 11 SYM.CRD. 0.0000000 0.0000000 12 SYM.CRD. -0.1739734 0.0170209 13 SYM.CRD. 0.3601600 0.0168143 14 SYM.CRD. 0.1267773 0.0121438 15 SYM.CRD. -0.0546774 0.0264297 16 SYM.CRD. 0.0819508 0.0230547 17 SYM.CRD. 0.4837249 -0.0251621 18 SYM.CRD. 0.0000000 0.0000000 19 SYM.CRD. 0.5580633 -0.0157815 20 SYM.CRD. 0.0000000 0.0000000 21 SYM.CRD. 0.0000000 0.0000000 MAXIMUM GRADIENT = 0.0264297 RMS GRADIENT = 0.0138151 HESSIAN UPDATED USING THE BFGS FORMULA RADIUS OF STEP TAKEN= 0.10722 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00015652 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000004 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 5 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 6 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 7 IS 0.00000004 THE ROOT MEAN SQUARE ERROR IN ITERATION 8 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 9 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 10 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 11 IS 0.00000009 THE ROOT MEAN SQUARE ERROR IN ITERATION 12 IS 0.00000010 THE ROOT MEAN SQUARE ERROR IN ITERATION 13 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 14 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 15 IS 0.00000008 THE ROOT MEAN SQUARE ERROR IN ITERATION 16 IS 0.00000009 THE ROOT MEAN SQUARE ERROR IN ITERATION 17 IS 0.00000008 THE ROOT MEAN SQUARE ERROR IN ITERATION 18 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 19 IS 0.00000007 THE ROOT MEAN SQUARE ERROR IN ITERATION 20 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 21 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 22 IS 0.00000008 THE ROOT MEAN SQUARE ERROR IN ITERATION 23 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 24 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00534701 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.05763513 TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.38 , TOTAL = 2419.1 SECONDS ( 40.3 MIN) WALL CLOCK TIME: STEP = 1.14 , TOTAL = 4691.2 SECONDS ( 78.2 MIN) CPU UTILIZATION: STEP = 33.48%, TOTAL = 51.57% NSERCH= 44 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -0.6610706022 -0.2722222580 0.0000000000 OXYGEN 8.0 0.8013207860 -0.3159060172 0.0000000000 CARBON 6.0 1.0167349224 -1.5373253835 0.0000000000 CARBON 6.0 -0.0048766323 -2.5657300948 0.0000000000 CARBON 6.0 -2.2051289147 -1.4896727365 0.0000000000 OXYGEN 8.0 -1.6924857863 -0.3172935536 0.0000000000 HYDROGEN 1.0 2.0224403017 -1.9484118438 0.0000000000 HYDROGEN 1.0 -3.2656275659 -1.6719815347 0.0000000000 HYDROGEN 1.0 -0.0091761627 -3.6313780912 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -0.6610706022 -0.2722222580 0.0000000000 OXYGEN 8.0 0.8013207860 -0.3159060172 0.0000000000 CARBON 6.0 1.0167349224 -1.5373253835 0.0000000000 CARBON 6.0 -0.0048766323 -2.5657300948 0.0000000000 CARBON 6.0 -2.2051289147 -1.4896727365 0.0000000000 OXYGEN 8.0 -1.6924857863 -0.3172935536 0.0000000000 HYDROGEN 1.0 2.0224403017 -1.9484118438 0.0000000000 HYDROGEN 1.0 -3.2656275659 -1.6719815347 0.0000000000 HYDROGEN 1.0 -0.0091761627 -3.6313780912 0.0000000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 1 2 2.7647517 1.4630437 2 STRETCH 1 6 1.9509521 1.0323995 3 STRETCH 2 3 2.3437696 1.2402695 4 STRETCH 3 4 2.7393248 1.4495884 5 STRETCH 3 7 2.0531465 1.0864784 6 STRETCH 4 5 4.6284824 2.4492876 7 STRETCH 4 9 2.0137991 1.0656567 8 STRETCH 5 6 2.4180194 1.2795608 9 STRETCH 5 8 2.0334487 1.0760548 10 BEND 1 2 3 1.7752275 101.7130444 11 BEND 1 6 5 2.0266822 116.1203357 12 BEND 2 1 6 3.0680594 175.7868528 13 BEND 2 3 4 2.1849396 125.1878160 14 BEND 2 3 7 2.1333953 122.2345482 15 BEND 3 4 5 1.8980227 108.7486901 16 BEND 3 4 9 2.3635428 135.4210287 17 BEND 4 3 7 1.9648504 112.5776358 18 BEND 4 5 6 1.6134393 92.4432610 19 BEND 4 5 8 2.5164900 144.1842582 20 BEND 5 4 9 2.0216198 115.8302811 21 BEND 6 5 8 2.1532560 123.3724807 22 TORSION 1 2 3 4 0.0000000 0.0000000 23 TORSION 1 6 5 4 0.0000000 0.0000000 24 TORSION 2 1 6 5 0.0000000 0.0000000 25 TORSION 2 3 4 5 0.0000000 0.0000000 26 TORSION 3 2 1 6 0.0000000 0.0000000 27 TORSION 3 4 5 6 0.0000000 0.0000000 28 TORSION 7 3 4 9 0.0000000 0.0000000 29 TORSION 8 5 4 9 0.0000000 0.0000000 30 PLA.BEND 1 2 3 7 0.0000000 0.0000000 31 PLA.BEND 1 6 5 8 0.0000000 0.0000000 32 PLA.BEND 2 3 4 9 0.0000000 0.0000000 33 PLA.BEND 3 4 5 8 0.0000000 0.0000000 34 PLA.BEND 5 4 3 7 0.0000000 0.0000000 35 PLA.BEND 6 5 4 9 0.0000000 0.0000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ HYDROGEN OXYGEN CARBON CARBON 1 HYDROGEN 0.0000000 1.4630437 * 2.1013132 * 2.3855332 * 2 OXYGEN 1.4630437 * 0.0000000 1.2402695 * 2.3899085 * 3 CARBON 2.1013132 * 1.2402695 * 0.0000000 1.4495884 * 4 CARBON 2.3855332 * 2.3899085 * 1.4495884 * 0.0000000 5 CARBON 1.9662914 * 3.2274554 3.2222162 2.4492876 * 6 OXYGEN 1.0323995 * 2.4938070 * 2.9712547 * 2.8113149 * 7 HYDROGEN 3.1639915 2.0386780 * 1.0864784 * 2.1192206 * 8 HYDROGEN 2.9568637 * 4.2870747 4.2844791 3.3810181 9 HYDROGEN 3.4218262 3.4131013 2.3318555 * 1.0656567 * CARBON OXYGEN HYDROGEN HYDROGEN 1 HYDROGEN 1.9662914 * 1.0323995 * 3.1639915 2.9568637 * 2 OXYGEN 3.2274554 2.4938070 * 2.0386780 * 4.2870747 3 CARBON 3.2222162 2.9712547 * 1.0864784 * 4.2844791 4 CARBON 2.4492876 * 2.8113149 * 2.1192206 * 3.3810181 5 CARBON 0.0000000 1.2795608 * 4.2523856 1.0760548 * 6 OXYGEN 1.2795608 * 0.0000000 4.0572432 2.0760430 * 7 HYDROGEN 4.2523856 4.0572432 0.0000000 5.2952880 8 HYDROGEN 1.0760548 * 2.0760430 * 5.2952880 0.0000000 9 HYDROGEN 3.0674273 3.7170805 2.6381510 * 3.8004882 HYDROGEN 1 HYDROGEN 3.4218262 2 OXYGEN 3.4131013 3 CARBON 2.3318555 * 4 CARBON 1.0656567 * 5 CARBON 3.0674273 6 OXYGEN 3.7170805 7 HYDROGEN 2.6381510 * 8 HYDROGEN 3.8004882 9 HYDROGEN 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.07 , TOTAL = 2419.2 SECONDS ( 40.3 MIN) WALL CLOCK TIME: STEP = 0.21 , TOTAL = 4691.4 SECONDS ( 78.2 MIN) CPU UTILIZATION: STEP = 33.39%, TOTAL = 51.57% CONDITION NUMBER OF OVERLAP MATRIX IS: 2.86292023E+00 ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.17 , TOTAL = 2419.3 SECONDS ( 40.3 MIN) WALL CLOCK TIME: STEP = 0.49 , TOTAL = 4691.9 SECONDS ( 78.2 MIN) CPU UTILIZATION: STEP = 34.47%, TOTAL = 51.56% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.233519296 -265.233519296 0.006060 1.125E-04 1 0.0000 2 -265.233908393 -0.000389096 0.001985 4.035E-05 1 0.0000 3 -265.233952659 -0.000044267 0.000465 5.029E-06 1 0.0000 4 -265.233955217 -0.000002558 0.000439 7.610E-06 1 0.0000 5 -265.233956556 -0.000001339 0.000179 1.332E-06 1 0.0000 6 -265.233956839 -0.000000283 0.000076 5.679E-07 1 0.0000 7 -265.233956923 -0.000000085 0.000025 1.679E-07 1 0.0000 8 -265.233956935 -0.000000012 0.000008 5.970E-08 1 0.0000 9 -265.233956937 -0.000000002 0.000005 1.923E-08 1 0.0000 10 -265.233956937 0.000000000 0.000003 4.701E-09 1 0.0000 11 -265.233956937 0.000000000 0.000001 1.323E-09 1 0.0000 12 -265.233956938 0.000000000 0.000000 8.357E-10 1 0.0000 13 -265.233956937 0.000000000 0.000000 1.708E-10 1 0.0000 14 -265.233956937 0.000000000 0.000000 4.159E-11 1 0.0000 15 -265.233956938 0.000000000 0.000000 1.855E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.2339569375 AFTER 15 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 15.57 , TOTAL = 2434.9 SECONDS ( 40.6 MIN) WALL CLOCK TIME: STEP = 29.28 , TOTAL = 4721.2 SECONDS ( 78.7 MIN) CPU UTILIZATION: STEP = 53.18%, TOTAL = 51.57% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.32 , TOTAL = 2435.2 SECONDS ( 40.6 MIN) WALL CLOCK TIME: STEP = 0.32 , TOTAL = 4721.5 SECONDS ( 78.7 MIN) CPU UTILIZATION: STEP = 100.80%, TOTAL = 51.58% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.38 , TOTAL = 2435.6 SECONDS ( 40.6 MIN) WALL CLOCK TIME: STEP = 0.37 , TOTAL = 4721.9 SECONDS ( 78.7 MIN) CPU UTILIZATION: STEP = 102.13%, TOTAL = 51.58% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.234036804 -265.234036804 0.000034 6.789E-09 1 0.0000 2 -265.234036810 -0.000000006 0.000014 4.637E-09 1 0.0000 3 -265.234036812 -0.000000002 0.000009 2.277E-09 1 0.0000 4 -265.234036812 -0.000000001 0.000003 2.056E-10 1 0.0000 5 -265.234036813 0.000000000 0.000002 1.895E-10 1 0.0000 6 -265.234036813 0.000000000 0.000001 7.278E-11 1 0.0000 7 -265.234036813 0.000000000 0.000000 2.668E-11 1 0.0000 8 -265.234036813 0.000000000 0.000000 1.461E-11 1 0.0000 9 -265.234036813 0.000000000 0.000000 3.068E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.2340368126 AFTER 9 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 9.04 , TOTAL = 2444.6 SECONDS ( 40.7 MIN) WALL CLOCK TIME: STEP = 17.52 , TOTAL = 4739.4 SECONDS ( 79.0 MIN) CPU UTILIZATION: STEP = 51.60%, TOTAL = 51.58% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.15 , TOTAL = 2444.8 SECONDS ( 40.7 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 4739.7 SECONDS ( 79.0 MIN) CPU UTILIZATION: STEP = 51.42%, TOTAL = 51.58% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.17 , TOTAL = 2445.0 SECONDS ( 40.7 MIN) WALL CLOCK TIME: STEP = 0.32 , TOTAL = 4740.0 SECONDS ( 79.0 MIN) CPU UTILIZATION: STEP = 53.79%, TOTAL = 51.58% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.234116577 -265.234116577 0.000034 6.752E-09 1 0.0000 2 -265.234116582 -0.000000006 0.000014 4.655E-09 1 0.0000 3 -265.234116584 -0.000000002 0.000009 2.270E-09 1 0.0000 4 -265.234116585 -0.000000001 0.000003 2.140E-10 1 0.0000 5 -265.234116585 0.000000000 0.000002 1.972E-10 1 0.0000 6 -265.234116585 0.000000000 0.000001 7.508E-11 1 0.0000 7 -265.234116585 0.000000000 0.000000 2.748E-11 1 0.0000 8 -265.234116585 0.000000000 0.000000 1.507E-11 1 0.0000 9 -265.234116585 0.000000000 0.000000 3.133E-12 1 0.0000 10 -265.234116585 0.000000000 0.000000 7.954E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.2341165850 AFTER 10 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 10.82 , TOTAL = 2455.8 SECONDS ( 40.9 MIN) WALL CLOCK TIME: STEP = 21.01 , TOTAL = 4761.0 SECONDS ( 79.4 MIN) CPU UTILIZATION: STEP = 51.50%, TOTAL = 51.58% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.35 , TOTAL = 2456.1 SECONDS ( 40.9 MIN) WALL CLOCK TIME: STEP = 0.35 , TOTAL = 4761.4 SECONDS ( 79.4 MIN) CPU UTILIZATION: STEP = 100.44%, TOTAL = 51.58% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.31 , TOTAL = 2456.4 SECONDS ( 40.9 MIN) WALL CLOCK TIME: STEP = 0.30 , TOTAL = 4761.7 SECONDS ( 79.4 MIN) CPU UTILIZATION: STEP = 104.35%, TOTAL = 51.59% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.233911423 -265.233911423 0.000100 3.267E-08 1 0.0000 2 -265.233911468 -0.000000046 0.000039 1.730E-08 1 0.0000 3 -265.233911482 -0.000000013 0.000024 1.500E-08 1 0.0000 4 -265.233911488 -0.000000006 0.000008 1.722E-09 1 0.0000 5 -265.233911488 -0.000000001 0.000006 1.546E-09 1 0.0000 6 -265.233911489 0.000000000 0.000002 5.972E-10 1 0.0000 7 -265.233911489 0.000000000 0.000001 1.920E-10 1 0.0000 8 -265.233911489 0.000000000 0.000000 1.132E-10 1 0.0000 9 -265.233911489 0.000000000 0.000000 2.040E-11 1 0.0000 10 -265.233911489 0.000000000 0.000000 4.339E-12 1 0.0000 11 -265.233911489 0.000000000 0.000000 2.744E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.2339114889 AFTER 11 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 11.69 , TOTAL = 2468.1 SECONDS ( 41.1 MIN) WALL CLOCK TIME: STEP = 22.64 , TOTAL = 4784.3 SECONDS ( 79.7 MIN) CPU UTILIZATION: STEP = 51.63%, TOTAL = 51.59% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.29 , TOTAL = 2468.4 SECONDS ( 41.1 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 4784.6 SECONDS ( 79.7 MIN) CPU UTILIZATION: STEP = 100.55%, TOTAL = 51.59% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.29 , TOTAL = 2468.7 SECONDS ( 41.1 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 4784.9 SECONDS ( 79.7 MIN) CPU UTILIZATION: STEP = 100.67%, TOTAL = 51.59% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.233865979 -265.233865979 0.000032 7.931E-09 1 0.0000 2 -265.233865984 -0.000000005 0.000012 2.268E-09 1 0.0000 3 -265.233865986 -0.000000001 0.000007 3.213E-09 1 0.0000 4 -265.233865986 -0.000000001 0.000002 5.483E-10 1 0.0000 5 -265.233865986 0.000000000 0.000002 2.758E-10 1 0.0000 6 -265.233865986 0.000000000 0.000000 6.247E-11 1 0.0000 7 -265.233865986 0.000000000 0.000000 2.113E-11 1 0.0000 8 -265.233865986 0.000000000 0.000000 7.339E-12 1 0.0000 9 -265.233865986 0.000000000 0.000000 1.749E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.2338659863 AFTER 9 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 9.45 , TOTAL = 2478.2 SECONDS ( 41.3 MIN) WALL CLOCK TIME: STEP = 17.88 , TOTAL = 4802.8 SECONDS ( 80.0 MIN) CPU UTILIZATION: STEP = 52.85%, TOTAL = 51.60% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.16 , TOTAL = 2478.3 SECONDS ( 41.3 MIN) WALL CLOCK TIME: STEP = 0.32 , TOTAL = 4803.1 SECONDS ( 80.1 MIN) CPU UTILIZATION: STEP = 50.69%, TOTAL = 51.60% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.15 , TOTAL = 2478.5 SECONDS ( 41.3 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 4803.4 SECONDS ( 80.1 MIN) CPU UTILIZATION: STEP = 52.26%, TOTAL = 51.60% Norm(a2) = 0.2001320800 Norm(b2) = 0.1479666007 Norm(a1) = 0.2086855414 Norm(b1) = 0.1539609945 Alpha(a2,b2) = 0.9853894190 Alpha(a1,b1) = 0.9833237538 Alpha(a1,a2) = 0.9994706873 Alpha(b1,b2) = 0.9992633578 Alpha(a1,b2) = 0.9833689651 Alpha(a2,b1) = 0.9843015981 Lambda 1 = 15.3311172557 Lambda 2 = 4.4936449934 Lambda sc = 5.8296400728 Lambda = 3.0000000000 DELTA ENERGY IS 0.046006597210 NSERCH= 44 ENERGY= -265.1795027 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 HYDROGEN 1.0 0.0062663 -0.0053107 0.0000000 2 OXYGEN 8.0 -0.0172768 -0.0100365 0.0000000 3 CARBON 6.0 0.0357799 0.0461058 0.0000000 4 CARBON 6.0 -0.0419300 -0.0240942 0.0000000 5 CARBON 6.0 -0.0018121 -0.0284577 0.0000000 6 OXYGEN 8.0 0.0224536 0.0181203 0.0000000 7 HYDROGEN 1.0 -0.0016324 -0.0011637 0.0000000 8 HYDROGEN 1.0 -0.0013527 0.0039935 0.0000000 9 HYDROGEN 1.0 -0.0004958 0.0008432 0.0000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 SYM.CRD. 2.4179373 0.0192914 2 SYM.CRD. 0.0927222 -0.0174750 3 SYM.CRD. 0.6042770 -0.0013004 4 SYM.CRD. 0.4328054 0.0152707 5 SYM.CRD. -3.0855012 0.0015163 6 SYM.CRD. -1.3513021 -0.0036835 7 SYM.CRD. 0.0000000 0.0000000 8 SYM.CRD. 0.0000000 0.0000000 9 SYM.CRD. -0.9474611 0.0031853 10 SYM.CRD. -0.3053936 -0.0138215 11 SYM.CRD. 0.0000000 0.0000000 12 SYM.CRD. -0.1982729 0.0151512 13 SYM.CRD. 0.3634429 0.0173260 14 SYM.CRD. 0.1131883 0.0076910 15 SYM.CRD. -0.0637279 0.0232418 16 SYM.CRD. 0.0881654 0.0205528 17 SYM.CRD. 0.4937228 -0.0229480 18 SYM.CRD. 0.0000000 0.0000000 19 SYM.CRD. 0.5845221 -0.0138408 20 SYM.CRD. 0.0000000 0.0000000 21 SYM.CRD. 0.0000000 0.0000000 MAXIMUM GRADIENT = 0.0232418 RMS GRADIENT = 0.0127226 HESSIAN UPDATED USING THE BFGS FORMULA RADIUS OF STEP TAKEN= 0.10934 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00019232 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 5 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 6 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 7 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 8 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 9 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 10 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00622359 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.06688852 TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.17 , TOTAL = 2478.6 SECONDS ( 41.3 MIN) WALL CLOCK TIME: STEP = 0.35 , TOTAL = 4803.7 SECONDS ( 80.1 MIN) CPU UTILIZATION: STEP = 48.23%, TOTAL = 51.60% NSERCH= 45 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -0.6800533001 -0.2671979159 0.0000000000 OXYGEN 8.0 0.7884910743 -0.3280347957 0.0000000000 CARBON 6.0 1.0305318435 -1.5445024789 0.0000000000 CARBON 6.0 0.0283622233 -2.5815410682 0.0000000000 CARBON 6.0 -2.2125477904 -1.4773406258 0.0000000000 OXYGEN 8.0 -1.7103946440 -0.2981154758 0.0000000000 HYDROGEN 1.0 2.0455779922 -1.9324354427 0.0000000000 HYDROGEN 1.0 -3.2732621571 -1.6627002302 0.0000000000 HYDROGEN 1.0 0.0104350445 -3.6466589331 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -0.6800533001 -0.2671979159 0.0000000000 OXYGEN 8.0 0.7884910743 -0.3280347957 0.0000000000 CARBON 6.0 1.0305318435 -1.5445024789 0.0000000000 CARBON 6.0 0.0283622233 -2.5815410682 0.0000000000 CARBON 6.0 -2.2125477904 -1.4773406258 0.0000000000 OXYGEN 8.0 -1.7103946440 -0.2981154758 0.0000000000 HYDROGEN 1.0 2.0455779922 -1.9324354427 0.0000000000 HYDROGEN 1.0 -3.2732621571 -1.6627002302 0.0000000000 HYDROGEN 1.0 0.0104350445 -3.6466589331 0.0000000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 1 2 2.7775268 1.4698040 2 STRETCH 1 6 1.9479392 1.0308051 3 STRETCH 2 3 2.3438525 1.2403134 4 STRETCH 3 4 2.7252659 1.4421487 5 STRETCH 3 7 2.0534729 1.0866511 6 STRETCH 4 5 4.7208881 2.4981866 7 STRETCH 4 9 2.0130660 1.0652687 8 STRETCH 5 6 2.4220433 1.2816902 9 STRETCH 5 8 2.0348349 1.0767884 10 BEND 1 2 3 1.8086044 103.6254012 11 BEND 1 6 5 2.0033705 114.7846768 12 BEND 2 1 6 3.0701916 175.9090193 13 BEND 2 3 4 2.1768870 124.7264353 14 BEND 2 3 7 2.1322543 122.1691709 15 BEND 3 4 5 1.8812689 107.7887705 16 BEND 3 4 9 2.3901217 136.9438844 17 BEND 4 3 7 1.9740441 113.1043939 18 BEND 4 5 6 1.6260482 93.1656969 19 BEND 4 5 8 2.5107618 143.8560565 20 BEND 5 4 9 2.0117947 115.2673451 21 BEND 6 5 8 2.1463753 122.9782466 22 TORSION 1 2 3 4 0.0000000 0.0000000 23 TORSION 1 6 5 4 0.0000000 0.0000009 24 TORSION 2 1 6 5 0.0000000 0.0000000 25 TORSION 2 3 4 5 0.0000000 0.0000000 26 TORSION 3 2 1 6 0.0000000 0.0000000 27 TORSION 3 4 5 6 0.0000000 0.0000000 28 TORSION 7 3 4 9 0.0000000 0.0000000 29 TORSION 8 5 4 9 0.0000000 0.0000000 30 PLA.BEND 1 2 3 7 0.0000000 0.0000000 31 PLA.BEND 1 6 5 8 0.0000000 0.0000000 32 PLA.BEND 2 3 4 9 0.0000000 0.0000000 33 PLA.BEND 3 4 5 8 0.0000000 0.0000000 34 PLA.BEND 5 4 3 7 0.0000000 0.0000000 35 PLA.BEND 6 5 4 9 0.0000000 0.0000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ HYDROGEN OXYGEN CARBON CARBON 1 HYDROGEN 0.0000000 1.4698040 * 2.1348556 * 2.4203382 * 2 OXYGEN 1.4698040 * 0.0000000 1.2403134 * 2.3782528 * 3 CARBON 2.1348556 * 1.2403134 * 0.0000000 1.4421487 * 4 CARBON 2.4203382 * 2.3782528 * 1.4421487 * 0.0000000 5 CARBON 1.9526865 * 3.2135865 3.2437750 2.4981866 * 6 OXYGEN 1.0308051 * 2.4990648 * 3.0110062 2.8700711 * 7 HYDROGEN 3.1940698 2.0382269 * 1.0866511 * 2.1190794 * 8 HYDROGEN 2.9448529 * 4.2754147 4.3054168 3.4270967 9 HYDROGEN 3.4492798 3.4086122 2.3365914 * 1.0652687 * CARBON OXYGEN HYDROGEN HYDROGEN 1 HYDROGEN 1.9526865 * 1.0308051 * 3.1940698 2.9448529 * 2 OXYGEN 3.2135865 2.4990648 * 2.0382269 * 4.2754147 3 CARBON 3.2437750 3.0110062 1.0866511 * 4.3054168 4 CARBON 2.4981866 * 2.8700711 * 2.1190794 * 3.4270967 5 CARBON 0.0000000 1.2816902 * 4.2823763 1.0767884 * 6 OXYGEN 1.2816902 * 0.0000000 4.0961363 2.0747642 * 7 HYDROGEN 4.2823763 4.0961363 0.0000000 5.3256753 8 HYDROGEN 1.0767884 * 2.0747642 * 5.3256753 0.0000000 9 HYDROGEN 3.1060577 3.7648371 2.6608963 * 3.8365035 HYDROGEN 1 HYDROGEN 3.4492798 2 OXYGEN 3.4086122 3 CARBON 2.3365914 * 4 CARBON 1.0652687 * 5 CARBON 3.1060577 6 OXYGEN 3.7648371 7 HYDROGEN 2.6608963 * 8 HYDROGEN 3.8365035 9 HYDROGEN 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.11 , TOTAL = 2478.8 SECONDS ( 41.3 MIN) WALL CLOCK TIME: STEP = 0.21 , TOTAL = 4803.9 SECONDS ( 80.1 MIN) CPU UTILIZATION: STEP = 52.74%, TOTAL = 51.60% CONDITION NUMBER OF OVERLAP MATRIX IS: 2.87062523E+00 ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.24 , TOTAL = 2479.0 SECONDS ( 41.3 MIN) WALL CLOCK TIME: STEP = 0.50 , TOTAL = 4804.4 SECONDS ( 80.1 MIN) CPU UTILIZATION: STEP = 48.21%, TOTAL = 51.60% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.227323546 -265.227323546 0.006404 1.294E-04 1 0.0000 2 -265.227777517 -0.000453971 0.002092 4.430E-05 1 0.0000 3 -265.227827311 -0.000049794 0.000436 4.992E-06 1 0.0000 4 -265.227829742 -0.000002431 0.000379 6.751E-06 1 0.0000 5 -265.227830884 -0.000001143 0.000168 1.145E-06 1 0.0000 6 -265.227831123 -0.000000238 0.000081 4.924E-07 1 0.0000 7 -265.227831207 -0.000000084 0.000032 1.607E-07 1 0.0000 8 -265.227831221 -0.000000014 0.000009 5.625E-08 1 0.0000 9 -265.227831223 -0.000000002 0.000006 1.517E-08 1 0.0000 10 -265.227831223 0.000000000 0.000003 2.765E-09 1 0.0000 11 -265.227831223 0.000000000 0.000001 1.092E-09 1 0.0000 12 -265.227831223 0.000000000 0.000000 6.423E-10 1 0.0000 13 -265.227831223 0.000000000 0.000000 1.383E-10 1 0.0000 14 -265.227831223 0.000000000 0.000000 4.226E-11 1 0.0000 15 -265.227831223 0.000000000 0.000000 3.801E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.2278312234 AFTER 15 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 16.25 , TOTAL = 2495.2 SECONDS ( 41.6 MIN) WALL CLOCK TIME: STEP = 29.23 , TOTAL = 4833.7 SECONDS ( 80.6 MIN) CPU UTILIZATION: STEP = 55.59%, TOTAL = 51.62% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.31 , TOTAL = 2495.5 SECONDS ( 41.6 MIN) WALL CLOCK TIME: STEP = 0.31 , TOTAL = 4834.0 SECONDS ( 80.6 MIN) CPU UTILIZATION: STEP = 99.13%, TOTAL = 51.63% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.26 , TOTAL = 2495.8 SECONDS ( 41.6 MIN) WALL CLOCK TIME: STEP = 0.26 , TOTAL = 4834.2 SECONDS ( 80.6 MIN) CPU UTILIZATION: STEP = 101.52%, TOTAL = 51.63% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.227910827 -265.227910827 0.000035 6.880E-09 1 0.0000 2 -265.227910833 -0.000000006 0.000014 4.524E-09 1 0.0000 3 -265.227910834 -0.000000002 0.000009 2.417E-09 1 0.0000 4 -265.227910835 -0.000000001 0.000003 2.178E-10 1 0.0000 5 -265.227910835 0.000000000 0.000002 2.102E-10 1 0.0000 6 -265.227910835 0.000000000 0.000001 7.853E-11 1 0.0000 7 -265.227910835 0.000000000 0.000000 2.944E-11 1 0.0000 8 -265.227910835 0.000000000 0.000000 1.537E-11 1 0.0000 9 -265.227910835 0.000000000 0.000000 3.236E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.2279108353 AFTER 9 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 8.70 , TOTAL = 2504.5 SECONDS ( 41.7 MIN) WALL CLOCK TIME: STEP = 17.55 , TOTAL = 4851.8 SECONDS ( 80.9 MIN) CPU UTILIZATION: STEP = 49.57%, TOTAL = 51.62% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.16 , TOTAL = 2504.7 SECONDS ( 41.7 MIN) WALL CLOCK TIME: STEP = 0.31 , TOTAL = 4852.1 SECONDS ( 80.9 MIN) CPU UTILIZATION: STEP = 52.34%, TOTAL = 51.62% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.17 , TOTAL = 2504.8 SECONDS ( 41.7 MIN) WALL CLOCK TIME: STEP = 0.32 , TOTAL = 4852.4 SECONDS ( 80.9 MIN) CPU UTILIZATION: STEP = 53.11%, TOTAL = 51.62% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.227990337 -265.227990337 0.000035 6.864E-09 1 0.0000 2 -265.227990343 -0.000000006 0.000014 4.569E-09 1 0.0000 3 -265.227990345 -0.000000002 0.000009 2.430E-09 1 0.0000 4 -265.227990345 -0.000000001 0.000003 2.267E-10 1 0.0000 5 -265.227990346 0.000000000 0.000002 2.184E-10 1 0.0000 6 -265.227990346 0.000000000 0.000001 8.111E-11 1 0.0000 7 -265.227990346 0.000000000 0.000000 3.034E-11 1 0.0000 8 -265.227990346 0.000000000 0.000000 1.584E-11 1 0.0000 9 -265.227990346 0.000000000 0.000000 3.307E-12 1 0.0000 10 -265.227990346 0.000000000 0.000000 6.421E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.2279903457 AFTER 10 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 11.25 , TOTAL = 2516.1 SECONDS ( 41.9 MIN) WALL CLOCK TIME: STEP = 19.25 , TOTAL = 4871.7 SECONDS ( 81.2 MIN) CPU UTILIZATION: STEP = 58.45%, TOTAL = 51.65% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.15 , TOTAL = 2516.2 SECONDS ( 41.9 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 4871.9 SECONDS ( 81.2 MIN) CPU UTILIZATION: STEP = 52.17%, TOTAL = 51.65% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.16 , TOTAL = 2516.4 SECONDS ( 41.9 MIN) WALL CLOCK TIME: STEP = 0.30 , TOTAL = 4872.2 SECONDS ( 81.2 MIN) CPU UTILIZATION: STEP = 54.03%, TOTAL = 51.65% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.227784182 -265.227784182 0.000103 3.437E-08 1 0.0000 2 -265.227784229 -0.000000047 0.000039 1.749E-08 1 0.0000 3 -265.227784243 -0.000000014 0.000025 1.659E-08 1 0.0000 4 -265.227784250 -0.000000007 0.000008 1.786E-09 1 0.0000 5 -265.227784250 -0.000000001 0.000006 1.713E-09 1 0.0000 6 -265.227784251 0.000000000 0.000002 6.242E-10 1 0.0000 7 -265.227784251 0.000000000 0.000001 1.998E-10 1 0.0000 8 -265.227784251 0.000000000 0.000000 1.128E-10 1 0.0000 9 -265.227784251 0.000000000 0.000000 1.938E-11 1 0.0000 10 -265.227784251 0.000000000 0.000000 3.968E-12 1 0.0000 11 -265.227784251 0.000000000 0.000000 2.441E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.2277842509 AFTER 11 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 11.35 , TOTAL = 2527.8 SECONDS ( 42.1 MIN) WALL CLOCK TIME: STEP = 21.91 , TOTAL = 4894.2 SECONDS ( 81.6 MIN) CPU UTILIZATION: STEP = 51.80%, TOTAL = 51.65% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.17 , TOTAL = 2527.9 SECONDS ( 42.1 MIN) WALL CLOCK TIME: STEP = 0.31 , TOTAL = 4894.5 SECONDS ( 81.6 MIN) CPU UTILIZATION: STEP = 54.03%, TOTAL = 51.65% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.18 , TOTAL = 2528.1 SECONDS ( 42.1 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 4894.8 SECONDS ( 81.6 MIN) CPU UTILIZATION: STEP = 62.49%, TOTAL = 51.65% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.227737215 -265.227737215 0.000033 7.825E-09 1 0.0000 2 -265.227737221 -0.000000005 0.000011 2.105E-09 1 0.0000 3 -265.227737222 -0.000000001 0.000007 3.203E-09 1 0.0000 4 -265.227737222 -0.000000001 0.000002 5.293E-10 1 0.0000 5 -265.227737222 0.000000000 0.000002 2.962E-10 1 0.0000 6 -265.227737222 0.000000000 0.000000 5.308E-11 1 0.0000 7 -265.227737222 0.000000000 0.000000 1.940E-11 1 0.0000 8 -265.227737222 0.000000000 0.000000 6.444E-12 1 0.0000 9 -265.227737222 0.000000000 0.000000 1.527E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.2277372225 AFTER 9 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 9.97 , TOTAL = 2538.1 SECONDS ( 42.3 MIN) WALL CLOCK TIME: STEP = 18.56 , TOTAL = 4913.3 SECONDS ( 81.9 MIN) CPU UTILIZATION: STEP = 53.72%, TOTAL = 51.66% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.34 , TOTAL = 2538.4 SECONDS ( 42.3 MIN) WALL CLOCK TIME: STEP = 0.35 , TOTAL = 4913.7 SECONDS ( 81.9 MIN) CPU UTILIZATION: STEP = 97.27%, TOTAL = 51.66% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.34 , TOTAL = 2538.8 SECONDS ( 42.3 MIN) WALL CLOCK TIME: STEP = 0.33 , TOTAL = 4914.0 SECONDS ( 81.9 MIN) CPU UTILIZATION: STEP = 103.30%, TOTAL = 51.66% Norm(a2) = 0.1905760457 Norm(b2) = 0.1420959419 Norm(a1) = 0.2001320800 Norm(b1) = 0.1479666007 Alpha(a2,b2) = 0.9863956559 Alpha(a1,b1) = 0.9853894190 Alpha(a1,a2) = 0.9993363044 Alpha(b1,b2) = 0.9992258916 Alpha(a1,b2) = 0.9849684776 Alpha(a2,b1) = 0.9854352883 Lambda 1 = 16.7108245222 Lambda 2 = 4.5757030201 Lambda sc = 5.2537452045 Lambda = 3.0000000000 DELTA ENERGY IS 0.043624568200 NSERCH= 45 ENERGY= -265.1813625 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 HYDROGEN 1.0 0.0092284 -0.0055359 0.0000000 2 OXYGEN 8.0 -0.0187036 -0.0082223 0.0000000 3 CARBON 6.0 0.0336608 0.0433785 0.0000000 4 CARBON 6.0 -0.0363239 -0.0239793 0.0000000 5 CARBON 6.0 -0.0047730 -0.0262991 0.0000000 6 OXYGEN 8.0 0.0206896 0.0164831 0.0000000 7 HYDROGEN 1.0 -0.0016028 -0.0011953 0.0000000 8 HYDROGEN 1.0 -0.0015005 0.0044223 0.0000000 9 HYDROGEN 1.0 -0.0006750 0.0009480 0.0000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 SYM.CRD. 2.4416930 0.0203204 2 SYM.CRD. 0.0977550 -0.0154437 3 SYM.CRD. 0.6140001 -0.0007870 4 SYM.CRD. 0.4075507 0.0156635 5 SYM.CRD. -3.0932660 0.0012177 6 SYM.CRD. -1.3673157 -0.0030283 7 SYM.CRD. 0.0000000 0.0000000 8 SYM.CRD. 0.0000000 0.0000000 9 SYM.CRD. -0.9484422 0.0029479 10 SYM.CRD. -0.3089204 -0.0142048 11 SYM.CRD. 0.0000000 0.0000000 12 SYM.CRD. -0.2221402 0.0146941 13 SYM.CRD. 0.3657026 0.0175693 14 SYM.CRD. 0.1002622 0.0050794 15 SYM.CRD. -0.0755851 0.0202629 16 SYM.CRD. 0.0942482 0.0204901 17 SYM.CRD. 0.5024621 -0.0206530 18 SYM.CRD. 0.0000000 0.0000000 19 SYM.CRD. 0.6109810 -0.0124784 20 SYM.CRD. 0.0000000 0.0000000 21 SYM.CRD. 0.0000000 0.0000000 MAXIMUM GRADIENT = 0.0206530 RMS GRADIENT = 0.0121137 HESSIAN UPDATED USING THE BFGS FORMULA RADIUS OF STEP TAKEN= 0.10462 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00019847 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00666327 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.07733245 TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.16 , TOTAL = 2538.9 SECONDS ( 42.3 MIN) WALL CLOCK TIME: STEP = 0.16 , TOTAL = 4914.2 SECONDS ( 81.9 MIN) CPU UTILIZATION: STEP = 99.75%, TOTAL = 51.67% NSERCH= 46 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -0.6995712851 -0.2600684085 0.0000000000 OXYGEN 8.0 0.7747567469 -0.3404639828 0.0000000000 CARBON 6.0 1.0433694372 -1.5517383352 0.0000000000 CARBON 6.0 0.0605815279 -2.5974678030 0.0000000000 CARBON 6.0 -2.2170171814 -1.4652575909 0.0000000000 OXYGEN 8.0 -1.7282708607 -0.2781674327 0.0000000000 HYDROGEN 1.0 2.0672685807 -1.9158901610 0.0000000000 HYDROGEN 1.0 -3.2769197612 -1.6583247372 0.0000000000 HYDROGEN 1.0 0.0303336802 -3.6621165034 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -0.6995712851 -0.2600684085 0.0000000000 OXYGEN 8.0 0.7747567469 -0.3404639828 0.0000000000 CARBON 6.0 1.0433694372 -1.5517383352 0.0000000000 CARBON 6.0 0.0605815279 -2.5974678030 0.0000000000 CARBON 6.0 -2.2170171814 -1.4652575909 0.0000000000 OXYGEN 8.0 -1.7282708607 -0.2781674327 0.0000000000 HYDROGEN 1.0 2.0672685807 -1.9158901610 0.0000000000 HYDROGEN 1.0 -3.2769197612 -1.6583247372 0.0000000000 HYDROGEN 1.0 0.0303336802 -3.6621165034 0.0000000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 1 2 2.7902152 1.4765184 2 STRETCH 1 6 1.9442612 1.0288588 3 STRETCH 2 3 2.3445844 1.2407007 4 STRETCH 3 4 2.7118866 1.4350687 5 STRETCH 3 7 2.0536166 1.0867272 6 STRETCH 4 5 4.8065045 2.5434928 7 STRETCH 4 9 2.0127061 1.0650783 8 STRETCH 5 6 2.4259666 1.2837663 9 STRETCH 5 8 2.0358835 1.0773432 10 BEND 1 2 3 1.8435015 105.6248559 11 BEND 1 6 5 1.9789557 113.3858069 12 BEND 2 1 6 3.0695240 175.8707717 13 BEND 2 3 4 2.1689841 124.2736334 14 BEND 2 3 7 2.1307263 122.0816240 15 BEND 3 4 5 1.8638456 106.7904849 16 BEND 3 4 9 2.4156164 138.4046223 17 BEND 4 3 7 1.9834749 113.6447426 18 BEND 4 5 6 1.6415598 94.0544472 19 BEND 4 5 8 2.5000821 143.2441515 20 BEND 5 4 9 2.0037234 114.8048927 21 BEND 6 5 8 2.1415434 122.7014013 22 TORSION 1 2 3 4 0.0000000 0.0000000 23 TORSION 1 6 5 4 0.0000000 0.0000000 24 TORSION 2 1 6 5 0.0000000 0.0000000 25 TORSION 2 3 4 5 0.0000000 0.0000000 26 TORSION 3 2 1 6 0.0000000 0.0000000 27 TORSION 3 4 5 6 0.0000000 0.0000000 28 TORSION 7 3 4 9 0.0000000 0.0000000 29 TORSION 8 5 4 9 0.0000000 0.0000000 30 PLA.BEND 1 2 3 7 0.0000000 0.0000000 31 PLA.BEND 1 6 5 8 0.0000000 0.0000000 32 PLA.BEND 2 3 4 9 0.0000000 0.0000000 33 PLA.BEND 3 4 5 8 0.0000000 0.0000000 34 PLA.BEND 5 4 3 7 0.0000000 0.0000000 35 PLA.BEND 6 5 4 9 0.0000000 0.0000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ HYDROGEN OXYGEN CARBON CARBON 1 HYDROGEN 0.0000000 1.4765184 * 2.1693901 * 2.4578991 * 2 OXYGEN 1.4765184 * 0.0000000 1.2407007 * 2.3673007 * 3 CARBON 2.1693901 * 1.2407007 * 0.0000000 1.4350687 * 4 CARBON 2.4578991 * 2.3673007 * 1.4350687 * 0.0000000 5 CARBON 1.9378140 * 3.1962278 3.2615334 2.5434928 * 6 OXYGEN 1.0288588 * 2.5038027 * 3.0502414 2.9290181 * 7 HYDROGEN 3.2244610 2.0377818 * 1.0867272 * 2.1192784 * 8 HYDROGEN 2.9322084 * 4.2606149 4.3216038 3.4671176 9 HYDROGEN 3.4794673 3.4040478 2.3409266 * 1.0650783 * CARBON OXYGEN HYDROGEN HYDROGEN 1 HYDROGEN 1.9378140 * 1.0288588 * 3.2244610 2.9322084 * 2 OXYGEN 3.1962278 2.5038027 * 2.0377818 * 4.2606149 3 CARBON 3.2615334 3.0502414 1.0867272 * 4.3216038 4 CARBON 2.5434928 * 2.9290181 * 2.1192784 * 3.4671176 5 CARBON 0.0000000 1.2837663 * 4.3079199 1.0773432 * 6 OXYGEN 1.2837663 * 0.0000000 4.1337943 2.0744030 * 7 HYDROGEN 4.3079199 4.1337943 0.0000000 5.3503915 8 HYDROGEN 1.0773432 * 2.0744030 * 5.3503915 0.0000000 9 HYDROGEN 3.1427337 3.8136336 2.6829853 * 3.8669247 HYDROGEN 1 HYDROGEN 3.4794673 2 OXYGEN 3.4040478 3 CARBON 2.3409266 * 4 CARBON 1.0650783 * 5 CARBON 3.1427337 6 OXYGEN 3.8136336 7 HYDROGEN 2.6829853 * 8 HYDROGEN 3.8669247 9 HYDROGEN 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.21 , TOTAL = 2539.1 SECONDS ( 42.3 MIN) WALL CLOCK TIME: STEP = 0.21 , TOTAL = 4914.4 SECONDS ( 81.9 MIN) CPU UTILIZATION: STEP = 100.67%, TOTAL = 51.67% CONDITION NUMBER OF OVERLAP MATRIX IS: 2.87950861E+00 ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.50 , TOTAL = 2539.6 SECONDS ( 42.3 MIN) WALL CLOCK TIME: STEP = 0.49 , TOTAL = 4914.9 SECONDS ( 81.9 MIN) CPU UTILIZATION: STEP = 101.04%, TOTAL = 51.67% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.221923630 -265.221923630 0.006238 1.302E-04 1 0.0000 2 -265.222384648 -0.000461019 0.002067 4.515E-05 1 0.0000 3 -265.222435192 -0.000050544 0.000473 5.391E-06 1 0.0000 4 -265.222437812 -0.000002620 0.000417 7.232E-06 1 0.0000 5 -265.222439136 -0.000001323 0.000183 1.284E-06 1 0.0000 6 -265.222439428 -0.000000292 0.000089 5.482E-07 1 0.0000 7 -265.222439522 -0.000000094 0.000033 1.862E-07 1 0.0000 8 -265.222439538 -0.000000016 0.000010 6.146E-08 1 0.0000 9 -265.222439540 -0.000000002 0.000006 1.464E-08 1 0.0000 10 -265.222439541 0.000000000 0.000003 2.324E-09 1 0.0000 11 -265.222439541 0.000000000 0.000001 1.542E-09 1 0.0000 12 -265.222439541 0.000000000 0.000000 6.466E-10 1 0.0000 13 -265.222439541 0.000000000 0.000000 1.584E-10 1 0.0000 14 -265.222439541 0.000000000 0.000000 3.169E-11 1 0.0000 15 -265.222439541 0.000000000 0.000000 4.516E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.2224395406 AFTER 15 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 16.15 , TOTAL = 2555.8 SECONDS ( 42.6 MIN) WALL CLOCK TIME: STEP = 29.67 , TOTAL = 4944.5 SECONDS ( 82.4 MIN) CPU UTILIZATION: STEP = 54.44%, TOTAL = 51.69% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.15 , TOTAL = 2555.9 SECONDS ( 42.6 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 4944.8 SECONDS ( 82.4 MIN) CPU UTILIZATION: STEP = 52.14%, TOTAL = 51.69% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.14 , TOTAL = 2556.1 SECONDS ( 42.6 MIN) WALL CLOCK TIME: STEP = 0.28 , TOTAL = 4945.1 SECONDS ( 82.4 MIN) CPU UTILIZATION: STEP = 50.52%, TOTAL = 51.69% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.222518989 -265.222518989 0.000037 7.111E-09 1 0.0000 2 -265.222518995 -0.000000006 0.000014 4.576E-09 1 0.0000 3 -265.222518997 -0.000000002 0.000009 2.684E-09 1 0.0000 4 -265.222518998 -0.000000001 0.000003 2.427E-10 1 0.0000 5 -265.222518998 0.000000000 0.000002 2.436E-10 1 0.0000 6 -265.222518998 0.000000000 0.000001 8.803E-11 1 0.0000 7 -265.222518998 0.000000000 0.000000 3.349E-11 1 0.0000 8 -265.222518998 0.000000000 0.000000 1.656E-11 1 0.0000 9 -265.222518998 0.000000000 0.000000 3.422E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.2225189981 AFTER 9 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 8.93 , TOTAL = 2565.0 SECONDS ( 42.7 MIN) WALL CLOCK TIME: STEP = 17.72 , TOTAL = 4962.8 SECONDS ( 82.7 MIN) CPU UTILIZATION: STEP = 50.41%, TOTAL = 51.68% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.32 , TOTAL = 2565.3 SECONDS ( 42.8 MIN) WALL CLOCK TIME: STEP = 0.32 , TOTAL = 4963.1 SECONDS ( 82.7 MIN) CPU UTILIZATION: STEP = 101.37%, TOTAL = 51.69% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.29 , TOTAL = 2565.6 SECONDS ( 42.8 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 4963.4 SECONDS ( 82.7 MIN) CPU UTILIZATION: STEP = 100.67%, TOTAL = 51.69% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.222598346 -265.222598346 0.000038 7.103E-09 1 0.0000 2 -265.222598352 -0.000000006 0.000015 4.635E-09 1 0.0000 3 -265.222598354 -0.000000002 0.000009 2.711E-09 1 0.0000 4 -265.222598355 -0.000000001 0.000003 2.531E-10 1 0.0000 5 -265.222598355 0.000000000 0.000002 2.530E-10 1 0.0000 6 -265.222598355 0.000000000 0.000001 9.104E-11 1 0.0000 7 -265.222598355 0.000000000 0.000000 3.451E-11 1 0.0000 8 -265.222598355 0.000000000 0.000000 1.705E-11 1 0.0000 9 -265.222598355 0.000000000 0.000000 3.498E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.2225983555 AFTER 9 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 8.73 , TOTAL = 2574.3 SECONDS ( 42.9 MIN) WALL CLOCK TIME: STEP = 17.35 , TOTAL = 4980.8 SECONDS ( 83.0 MIN) CPU UTILIZATION: STEP = 50.30%, TOTAL = 51.69% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.31 , TOTAL = 2574.6 SECONDS ( 42.9 MIN) WALL CLOCK TIME: STEP = 0.31 , TOTAL = 4981.1 SECONDS ( 83.0 MIN) CPU UTILIZATION: STEP = 98.53%, TOTAL = 51.69% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.27 , TOTAL = 2574.9 SECONDS ( 42.9 MIN) WALL CLOCK TIME: STEP = 0.26 , TOTAL = 4981.3 SECONDS ( 83.0 MIN) CPU UTILIZATION: STEP = 105.41%, TOTAL = 51.69% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.222391107 -265.222391107 0.000107 3.627E-08 1 0.0000 2 -265.222391156 -0.000000049 0.000040 1.806E-08 1 0.0000 3 -265.222391171 -0.000000015 0.000025 1.853E-08 1 0.0000 4 -265.222391178 -0.000000007 0.000009 1.895E-09 1 0.0000 5 -265.222391179 -0.000000001 0.000006 1.902E-09 1 0.0000 6 -265.222391180 0.000000000 0.000002 6.638E-10 1 0.0000 7 -265.222391180 0.000000000 0.000001 2.104E-10 1 0.0000 8 -265.222391180 0.000000000 0.000000 1.136E-10 1 0.0000 9 -265.222391180 0.000000000 0.000000 1.833E-11 1 0.0000 10 -265.222391180 0.000000000 0.000000 3.631E-12 1 0.0000 11 -265.222391180 0.000000000 0.000000 2.220E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.2223911797 AFTER 11 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 11.43 , TOTAL = 2586.3 SECONDS ( 43.1 MIN) WALL CLOCK TIME: STEP = 21.95 , TOTAL = 5003.3 SECONDS ( 83.4 MIN) CPU UTILIZATION: STEP = 52.08%, TOTAL = 51.69% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.14 , TOTAL = 2586.5 SECONDS ( 43.1 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 5003.6 SECONDS ( 83.4 MIN) CPU UTILIZATION: STEP = 48.50%, TOTAL = 51.69% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.14 , TOTAL = 2586.6 SECONDS ( 43.1 MIN) WALL CLOCK TIME: STEP = 0.25 , TOTAL = 5003.8 SECONDS ( 83.4 MIN) CPU UTILIZATION: STEP = 55.09%, TOTAL = 51.69% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.222342753 -265.222342753 0.000033 7.602E-09 1 0.0000 2 -265.222342759 -0.000000005 0.000011 1.951E-09 1 0.0000 3 -265.222342760 -0.000000001 0.000007 3.075E-09 1 0.0000 4 -265.222342760 -0.000000001 0.000002 5.092E-10 1 0.0000 5 -265.222342761 0.000000000 0.000002 3.050E-10 1 0.0000 6 -265.222342761 0.000000000 0.000000 4.361E-11 1 0.0000 7 -265.222342761 0.000000000 0.000000 1.647E-11 1 0.0000 8 -265.222342761 0.000000000 0.000000 5.451E-12 1 0.0000 9 -265.222342761 0.000000000 0.000000 1.271E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.2223427606 AFTER 9 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 8.99 , TOTAL = 2595.6 SECONDS ( 43.3 MIN) WALL CLOCK TIME: STEP = 18.90 , TOTAL = 5022.7 SECONDS ( 83.7 MIN) CPU UTILIZATION: STEP = 47.56%, TOTAL = 51.68% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.09 , TOTAL = 2595.7 SECONDS ( 43.3 MIN) WALL CLOCK TIME: STEP = 0.34 , TOTAL = 5023.1 SECONDS ( 83.7 MIN) CPU UTILIZATION: STEP = 26.12%, TOTAL = 51.68% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.08 , TOTAL = 2595.8 SECONDS ( 43.3 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 5023.4 SECONDS ( 83.7 MIN) CPU UTILIZATION: STEP = 27.77%, TOTAL = 51.67% Norm(a2) = 0.1827062066 Norm(b2) = 0.1359361937 Norm(a1) = 0.1905760457 Norm(b1) = 0.1420959419 Alpha(a2,b2) = 0.9881474717 Alpha(a1,b1) = 0.9863956559 Alpha(a1,a2) = 0.9992149025 Alpha(b1,b2) = 0.9989765346 Alpha(a1,b2) = 0.9866850737 Alpha(a2,b1) = 0.9863250287 Lambda 1 = 17.6210590786 Lambda 2 = 4.4525131164 Lambda sc = 4.4948088609 Lambda = 3.0000000000 DELTA ENERGY IS 0.041567813384 NSERCH= 46 ENERGY= -265.1829623 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 HYDROGEN 1.0 0.0119385 -0.0061042 0.0000000 2 OXYGEN 8.0 -0.0201666 -0.0046522 0.0000000 3 CARBON 6.0 0.0285881 0.0396306 0.0000000 4 CARBON 6.0 -0.0274042 -0.0234485 0.0000000 5 CARBON 6.0 -0.0026238 -0.0257266 0.0000000 6 OXYGEN 8.0 0.0165541 0.0143951 0.0000000 7 HYDROGEN 1.0 -0.0018880 -0.0019383 0.0000000 8 HYDROGEN 1.0 -0.0024761 0.0067135 0.0000000 9 HYDROGEN 1.0 -0.0025220 0.0011306 0.0000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 SYM.CRD. 2.4626114 0.0205356 2 SYM.CRD. 0.1011030 -0.0138398 3 SYM.CRD. 0.6222103 -0.0022366 4 SYM.CRD. 0.3810918 0.0143525 5 SYM.CRD. -3.1008230 0.0013370 6 SYM.CRD. -1.3841998 0.0011750 7 SYM.CRD. 0.0000000 0.0000000 8 SYM.CRD. 0.0000000 0.0000000 9 SYM.CRD. -0.9484640 0.0023707 10 SYM.CRD. -0.3113996 -0.0156374 11 SYM.CRD. 0.0000000 0.0000000 12 SYM.CRD. -0.2447082 0.0121644 13 SYM.CRD. 0.3670980 0.0177575 14 SYM.CRD. 0.0885177 0.0011523 15 SYM.CRD. -0.0877344 0.0177101 16 SYM.CRD. 0.0996081 0.0170618 17 SYM.CRD. 0.5090836 -0.0182134 18 SYM.CRD. 0.0000000 0.0000000 19 SYM.CRD. 0.6361063 -0.0107322 20 SYM.CRD. 0.0000000 0.0000000 21 SYM.CRD. 0.0000000 0.0000000 MAXIMUM GRADIENT = 0.0205356 RMS GRADIENT = 0.0111138 HESSIAN UPDATED USING THE BFGS FORMULA RADIUS OF STEP TAKEN= 0.10096 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00020677 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 5 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 6 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 7 IS 0.00000005 THE ROOT MEAN SQUARE ERROR IN ITERATION 8 IS 0.00000007 THE ROOT MEAN SQUARE ERROR IN ITERATION 9 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 10 IS 0.00000005 THE ROOT MEAN SQUARE ERROR IN ITERATION 11 IS 0.00000006 THE ROOT MEAN SQUARE ERROR IN ITERATION 12 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 13 IS 0.00000004 THE ROOT MEAN SQUARE ERROR IN ITERATION 14 IS 0.00000006 THE ROOT MEAN SQUARE ERROR IN ITERATION 15 IS 0.00000005 THE ROOT MEAN SQUARE ERROR IN ITERATION 16 IS 0.00000005 THE ROOT MEAN SQUARE ERROR IN ITERATION 17 IS 0.00000006 THE ROOT MEAN SQUARE ERROR IN ITERATION 18 IS 0.00000005 THE ROOT MEAN SQUARE ERROR IN ITERATION 19 IS 0.00000004 THE ROOT MEAN SQUARE ERROR IN ITERATION 20 IS 0.00000005 THE ROOT MEAN SQUARE ERROR IN ITERATION 21 IS 0.00000005 THE ROOT MEAN SQUARE ERROR IN ITERATION 22 IS 0.00000005 THE ROOT MEAN SQUARE ERROR IN ITERATION 23 IS 0.00000005 THE ROOT MEAN SQUARE ERROR IN ITERATION 24 IS 0.00000004 THE ROOT MEAN SQUARE ERROR IN ITERATION 25 IS 0.00000005 THE ROOT MEAN SQUARE ERROR IN ITERATION 26 IS 0.00000005 THE ROOT MEAN SQUARE ERROR IN ITERATION 27 IS 0.00000005 THE ROOT MEAN SQUARE ERROR IN ITERATION 28 IS 0.00000005 THE ROOT MEAN SQUARE ERROR IN ITERATION 29 IS 0.00000005 THE ROOT MEAN SQUARE ERROR IN ITERATION 30 IS 0.00000005 THE ROOT MEAN SQUARE ERROR IN ITERATION 31 IS 0.00000005 THE ROOT MEAN SQUARE ERROR IN ITERATION 32 IS 0.00000005 THE ROOT MEAN SQUARE ERROR IN ITERATION 33 IS 0.00000004 THE ROOT MEAN SQUARE ERROR IN ITERATION 34 IS 0.00000005 THE ROOT MEAN SQUARE ERROR IN ITERATION 35 IS 0.00000005 THE ROOT MEAN SQUARE ERROR IN ITERATION 36 IS 0.00000004 THE ROOT MEAN SQUARE ERROR IN ITERATION 37 IS 0.00000004 THE ROOT MEAN SQUARE ERROR IN ITERATION 38 IS 0.00000005 THE ROOT MEAN SQUARE ERROR IN ITERATION 39 IS 0.00000005 THE ROOT MEAN SQUARE ERROR IN ITERATION 40 IS 0.00000005 THE ROOT MEAN SQUARE ERROR IN ITERATION 41 IS 0.00000005 THE ROOT MEAN SQUARE ERROR IN ITERATION 42 IS 0.00000005 THE ROOT MEAN SQUARE ERROR IN ITERATION 43 IS 0.00000005 THE ROOT MEAN SQUARE ERROR IN ITERATION 44 IS 0.00000005 THE ROOT MEAN SQUARE ERROR IN ITERATION 45 IS 0.00000005 THE ROOT MEAN SQUARE ERROR IN ITERATION 46 IS 0.00000005 THE ROOT MEAN SQUARE ERROR IN ITERATION 47 IS 0.00000005 THE ROOT MEAN SQUARE ERROR IN ITERATION 48 IS 0.00000005 THE ROOT MEAN SQUARE ERROR IN ITERATION 49 IS 0.00000005 THE ROOT MEAN SQUARE ERROR IN ITERATION 50 IS 0.00000004 THE ROOT MEAN SQUARE ERROR IN ITERATION 51 IS 0.00000005 THE ROOT MEAN SQUARE ERROR IN ITERATION 52 IS 0.00000005 THE ROOT MEAN SQUARE ERROR IN ITERATION 53 IS 0.00000005 THE ROOT MEAN SQUARE ERROR IN ITERATION 54 IS 0.00000005 THE ROOT MEAN SQUARE ERROR IN ITERATION 55 IS 0.00000005 THE ROOT MEAN SQUARE ERROR IN ITERATION 56 IS 0.00000005 THE ROOT MEAN SQUARE ERROR IN ITERATION 57 IS 0.00000004 THE ROOT MEAN SQUARE ERROR IN ITERATION 58 IS 0.00000005 THE ROOT MEAN SQUARE ERROR IN ITERATION 59 IS 0.00000005 THE ROOT MEAN SQUARE ERROR IN ITERATION 60 IS 0.00000005 THE ROOT MEAN SQUARE ERROR IN ITERATION 61 IS 0.00000004 THE ROOT MEAN SQUARE ERROR IN ITERATION 62 IS 0.00000005 THE ROOT MEAN SQUARE ERROR IN ITERATION 63 IS 0.00000006 THE ROOT MEAN SQUARE ERROR IN ITERATION 64 IS 0.00000005 THE ROOT MEAN SQUARE ERROR IN ITERATION 65 IS 0.00000005 THE ROOT MEAN SQUARE ERROR IN ITERATION 66 IS 0.00000005 THE ROOT MEAN SQUARE ERROR IN ITERATION 67 IS 0.00000005 THE ROOT MEAN SQUARE ERROR IN ITERATION 68 IS 0.00000005 THE ROOT MEAN SQUARE ERROR IN ITERATION 69 IS 0.00000005 THE ROOT MEAN SQUARE ERROR IN ITERATION 70 IS 0.00000005 THE ROOT MEAN SQUARE ERROR IN ITERATION 71 IS 0.00000005 THE ROOT MEAN SQUARE ERROR IN ITERATION 72 IS 0.00000004 THE ROOT MEAN SQUARE ERROR IN ITERATION 73 IS 0.00000004 THE ROOT MEAN SQUARE ERROR IN ITERATION 74 IS 0.00000005 THE ROOT MEAN SQUARE ERROR IN ITERATION 75 IS 0.00000005 THE ROOT MEAN SQUARE ERROR IN ITERATION 76 IS 0.00000005 THE ROOT MEAN SQUARE ERROR IN ITERATION 77 IS 0.00000006 THE ROOT MEAN SQUARE ERROR IN ITERATION 78 IS 0.00000004 THE ROOT MEAN SQUARE ERROR IN ITERATION 79 IS 0.00000005 THE ROOT MEAN SQUARE ERROR IN ITERATION 80 IS 0.00000005 THE ROOT MEAN SQUARE ERROR IN ITERATION 81 IS 0.00000005 THE ROOT MEAN SQUARE ERROR IN ITERATION 82 IS 0.00000006 THE ROOT MEAN SQUARE ERROR IN ITERATION 83 IS 0.00000005 THE ROOT MEAN SQUARE ERROR IN ITERATION 84 IS 0.00000005 THE ROOT MEAN SQUARE ERROR IN ITERATION 85 IS 0.00000005 THE ROOT MEAN SQUARE ERROR IN ITERATION 86 IS 0.00000005 THE ROOT MEAN SQUARE ERROR IN ITERATION 87 IS 0.00000005 THE ROOT MEAN SQUARE ERROR IN ITERATION 88 IS 0.00000005 THE ROOT MEAN SQUARE ERROR IN ITERATION 89 IS 0.00000005 THE ROOT MEAN SQUARE ERROR IN ITERATION 90 IS 0.00000005 THE ROOT MEAN SQUARE ERROR IN ITERATION 91 IS 0.00000005 THE ROOT MEAN SQUARE ERROR IN ITERATION 92 IS 0.00000005 THE ROOT MEAN SQUARE ERROR IN ITERATION 93 IS 0.00000005 THE ROOT MEAN SQUARE ERROR IN ITERATION 94 IS 0.00000005 THE ROOT MEAN SQUARE ERROR IN ITERATION 95 IS 0.00000005 THE ROOT MEAN SQUARE ERROR IN ITERATION 96 IS 0.00000005 THE ROOT MEAN SQUARE ERROR IN ITERATION 97 IS 0.00000005 THE ROOT MEAN SQUARE ERROR IN ITERATION 98 IS 0.00000005 THE ROOT MEAN SQUARE ERROR IN ITERATION 99 IS 0.00000005 THE ROOT MEAN SQUARE ERROR IN ITERATION 100 IS 0.00000005 WARNING! THE CONVERSION FROM INTERNALS TO CARTESIANS DID NOT CONVERGE IN 100 ITERATIONS. MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00667374 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.08201610 TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.99 , TOTAL = 2596.8 SECONDS ( 43.3 MIN) WALL CLOCK TIME: STEP = 3.94 , TOTAL = 5027.3 SECONDS ( 83.8 MIN) CPU UTILIZATION: STEP = 25.12%, TOTAL = 51.65% NSERCH= 47 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -0.7188392606 -0.2524346392 0.0000000000 OXYGEN 8.0 0.7612492892 -0.3536508337 0.0000000000 CARBON 6.0 1.0562544360 -1.5591314530 0.0000000000 CARBON 6.0 0.0915897480 -2.6121184354 0.0000000000 CARBON 6.0 -2.2203234397 -1.4529774735 0.0000000000 OXYGEN 8.0 -1.7466432005 -0.2582330254 0.0000000000 HYDROGEN 1.0 2.0886926821 -1.8983335276 0.0000000000 HYDROGEN 1.0 -3.2779394749 -1.6602518007 0.0000000000 HYDROGEN 1.0 0.0518906561 -3.6762145262 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -0.7188392606 -0.2524346392 0.0000000000 OXYGEN 8.0 0.7612492892 -0.3536508337 0.0000000000 CARBON 6.0 1.0562544360 -1.5591314530 0.0000000000 CARBON 6.0 0.0915897480 -2.6121184354 0.0000000000 CARBON 6.0 -2.2203234397 -1.4529774735 0.0000000000 OXYGEN 8.0 -1.7466432005 -0.2582330254 0.0000000000 HYDROGEN 1.0 2.0886926821 -1.8983335276 0.0000000000 HYDROGEN 1.0 -3.2779394749 -1.6602518007 0.0000000000 HYDROGEN 1.0 0.0518906561 -3.6762145262 0.0000000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 1 2 2.8034942 1.4835454 2 STRETCH 1 6 1.9422987 1.0278203 3 STRETCH 2 3 2.3452494 1.2410526 4 STRETCH 3 4 2.6986449 1.4280615 5 STRETCH 3 7 2.0536260 1.0867322 6 STRETCH 4 5 4.8872532 2.5862232 7 STRETCH 4 9 2.0122490 1.0648364 8 STRETCH 5 6 2.4287113 1.2852188 9 STRETCH 5 8 2.0366252 1.0777357 10 BEND 1 2 3 1.8790783 107.6632564 11 BEND 1 6 5 1.9538973 111.9500691 12 BEND 2 1 6 3.0676723 175.7646734 13 BEND 2 3 4 2.1599383 123.7553488 14 BEND 2 3 7 2.1282340 121.9388237 15 BEND 3 4 5 1.8476987 105.8653385 16 BEND 3 4 9 2.4372319 139.6431000 17 BEND 4 3 7 1.9950130 114.3058275 18 BEND 4 5 6 1.6580857 95.0013138 19 BEND 4 5 8 2.4833141 142.2834147 20 BEND 5 4 9 1.9982547 114.4915616 21 BEND 6 5 8 2.1417855 122.7152715 22 TORSION 1 2 3 4 0.0000000 0.0000000 23 TORSION 1 6 5 4 0.0000000 0.0000000 24 TORSION 2 1 6 5 0.0000002 0.0000108 25 TORSION 2 3 4 5 0.0000000 0.0000000 26 TORSION 3 2 1 6 0.0000002 0.0000107 27 TORSION 3 4 5 6 0.0000000 0.0000000 28 TORSION 7 3 4 9 0.0000000 0.0000000 29 TORSION 8 5 4 9 0.0000000 0.0000000 30 PLA.BEND 1 2 3 7 0.0000000 0.0000000 31 PLA.BEND 1 6 5 8 0.0000000 0.0000000 32 PLA.BEND 2 3 4 9 0.0000000 0.0000000 33 PLA.BEND 3 4 5 8 0.0000000 0.0000000 34 PLA.BEND 5 4 3 7 0.0000000 0.0000000 35 PLA.BEND 6 5 4 9 0.0000000 0.0000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ HYDROGEN OXYGEN CARBON CARBON 1 HYDROGEN 0.0000000 1.4835454 * 2.2041811 * 2.4949755 * 2 OXYGEN 1.4835454 * 0.0000000 1.2410526 * 2.3556570 * 3 CARBON 2.2041811 * 1.2410526 * 0.0000000 1.4280615 * 4 CARBON 2.4949755 * 2.3556570 * 1.4280615 * 0.0000000 5 CARBON 1.9224354 * 3.1777815 3.2782970 2.5862232 * 6 OXYGEN 1.0278203 * 2.5097070 * 3.0900764 2.9866163 * 7 HYDROGEN 3.2544153 2.0367009 * 1.0867322 * 2.1208274 * 8 HYDROGEN 2.9207778 * 4.2452623 4.3353734 3.5013965 9 HYDROGEN 3.5094577 3.3974430 2.3432429 * 1.0648364 * CARBON OXYGEN HYDROGEN HYDROGEN 1 HYDROGEN 1.9224354 * 1.0278203 * 3.2544153 2.9207778 * 2 OXYGEN 3.1777815 2.5097070 * 2.0367009 * 4.2452623 3 CARBON 3.2782970 3.0900764 1.0867322 * 4.3353734 4 CARBON 2.5862232 * 2.9866163 * 2.1208274 * 3.5013965 5 CARBON 0.0000000 1.2852188 * 4.3319698 1.0777357 * 6 OXYGEN 1.2852188 * 0.0000000 4.1712985 2.0761804 * 7 HYDROGEN 4.3319698 4.1712985 0.0000000 5.3719106 8 HYDROGEN 1.0777357 * 2.0761804 * 5.3719106 0.0000000 9 HYDROGEN 3.1789526 3.8622949 2.7035945 * 3.8925409 HYDROGEN 1 HYDROGEN 3.5094577 2 OXYGEN 3.3974430 3 CARBON 2.3432429 * 4 CARBON 1.0648364 * 5 CARBON 3.1789526 6 OXYGEN 3.8622949 7 HYDROGEN 2.7035945 * 8 HYDROGEN 3.8925409 9 HYDROGEN 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.06 , TOTAL = 2596.8 SECONDS ( 43.3 MIN) WALL CLOCK TIME: STEP = 0.26 , TOTAL = 5027.6 SECONDS ( 83.8 MIN) CPU UTILIZATION: STEP = 23.49%, TOTAL = 51.65% CONDITION NUMBER OF OVERLAP MATRIX IS: 2.88894175E+00 ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.12 , TOTAL = 2596.9 SECONDS ( 43.3 MIN) WALL CLOCK TIME: STEP = 0.47 , TOTAL = 5028.0 SECONDS ( 83.8 MIN) CPU UTILIZATION: STEP = 25.70%, TOTAL = 51.65% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.216947564 -265.216947564 0.006652 1.295E-04 1 0.0000 2 -265.217407194 -0.000459630 0.002051 4.239E-05 1 0.0000 3 -265.217456090 -0.000048896 0.000385 4.418E-06 1 0.0000 4 -265.217458163 -0.000002072 0.000299 4.783E-06 1 0.0000 5 -265.217459042 -0.000000880 0.000135 9.153E-07 1 0.0000 6 -265.217459236 -0.000000194 0.000081 3.599E-07 1 0.0000 7 -265.217459307 -0.000000070 0.000035 1.399E-07 1 0.0000 8 -265.217459321 -0.000000014 0.000011 4.408E-08 1 0.0000 9 -265.217459324 -0.000000002 0.000004 1.051E-08 1 0.0000 10 -265.217459324 0.000000000 0.000003 2.345E-09 1 0.0000 11 -265.217459324 0.000000000 0.000001 3.614E-10 1 0.0000 12 -265.217459324 0.000000000 0.000000 2.757E-10 1 0.0000 13 -265.217459324 0.000000000 0.000000 7.920E-11 1 0.0000 14 -265.217459324 0.000000000 0.000000 3.293E-11 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.2174593241 AFTER 14 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 15.07 , TOTAL = 2612.0 SECONDS ( 43.5 MIN) WALL CLOCK TIME: STEP = 26.92 , TOTAL = 5055.0 SECONDS ( 84.2 MIN) CPU UTILIZATION: STEP = 55.98%, TOTAL = 51.67% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.32 , TOTAL = 2612.3 SECONDS ( 43.5 MIN) WALL CLOCK TIME: STEP = 0.33 , TOTAL = 5055.3 SECONDS ( 84.3 MIN) CPU UTILIZATION: STEP = 97.94%, TOTAL = 51.68% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.30 , TOTAL = 2612.6 SECONDS ( 43.5 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 5055.6 SECONDS ( 84.3 MIN) CPU UTILIZATION: STEP = 103.79%, TOTAL = 51.68% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.217538506 -265.217538506 0.000038 7.013E-09 1 0.0000 2 -265.217538512 -0.000000006 0.000014 4.230E-09 1 0.0000 3 -265.217538514 -0.000000002 0.000009 2.629E-09 1 0.0000 4 -265.217538515 -0.000000001 0.000003 2.393E-10 1 0.0000 5 -265.217538515 0.000000000 0.000002 2.484E-10 1 0.0000 6 -265.217538515 0.000000000 0.000001 8.421E-11 1 0.0000 7 -265.217538515 0.000000000 0.000000 3.265E-11 1 0.0000 8 -265.217538515 0.000000000 0.000000 1.519E-11 1 0.0000 9 -265.217538515 0.000000000 0.000000 3.215E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.2175385151 AFTER 9 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 9.79 , TOTAL = 2622.4 SECONDS ( 43.7 MIN) WALL CLOCK TIME: STEP = 17.13 , TOTAL = 5072.7 SECONDS ( 84.5 MIN) CPU UTILIZATION: STEP = 57.16%, TOTAL = 51.70% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.32 , TOTAL = 2622.8 SECONDS ( 43.7 MIN) WALL CLOCK TIME: STEP = 0.33 , TOTAL = 5073.0 SECONDS ( 84.6 MIN) CPU UTILIZATION: STEP = 98.25%, TOTAL = 51.70% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.28 , TOTAL = 2623.0 SECONDS ( 43.7 MIN) WALL CLOCK TIME: STEP = 0.27 , TOTAL = 5073.3 SECONDS ( 84.6 MIN) CPU UTILIZATION: STEP = 104.42%, TOTAL = 51.70% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.217617597 -265.217617597 0.000038 7.115E-09 1 0.0000 2 -265.217617603 -0.000000006 0.000014 4.406E-09 1 0.0000 3 -265.217617605 -0.000000002 0.000009 2.748E-09 1 0.0000 4 -265.217617606 -0.000000001 0.000003 2.430E-10 1 0.0000 5 -265.217617607 0.000000000 0.000002 2.541E-10 1 0.0000 6 -265.217617607 0.000000000 0.000001 8.809E-11 1 0.0000 7 -265.217617607 0.000000000 0.000000 3.409E-11 1 0.0000 8 -265.217617607 0.000000000 0.000000 1.584E-11 1 0.0000 9 -265.217617607 0.000000000 0.000000 3.324E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.2176176065 AFTER 9 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 8.82 , TOTAL = 2631.8 SECONDS ( 43.9 MIN) WALL CLOCK TIME: STEP = 17.06 , TOTAL = 5090.4 SECONDS ( 84.8 MIN) CPU UTILIZATION: STEP = 51.69%, TOTAL = 51.70% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.14 , TOTAL = 2632.0 SECONDS ( 43.9 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 5090.6 SECONDS ( 84.8 MIN) CPU UTILIZATION: STEP = 48.64%, TOTAL = 51.70% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.15 , TOTAL = 2632.1 SECONDS ( 43.9 MIN) WALL CLOCK TIME: STEP = 0.25 , TOTAL = 5090.9 SECONDS ( 84.8 MIN) CPU UTILIZATION: STEP = 58.83%, TOTAL = 51.70% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.217409697 -265.217409697 0.000110 3.750E-08 1 0.0000 2 -265.217409747 -0.000000050 0.000039 1.765E-08 1 0.0000 3 -265.217409762 -0.000000015 0.000025 1.919E-08 1 0.0000 4 -265.217409769 -0.000000007 0.000009 1.844E-09 1 0.0000 5 -265.217409770 -0.000000001 0.000007 1.975E-09 1 0.0000 6 -265.217409770 0.000000000 0.000002 6.399E-10 1 0.0000 7 -265.217409770 0.000000000 0.000001 2.061E-10 1 0.0000 8 -265.217409770 0.000000000 0.000000 1.054E-10 1 0.0000 9 -265.217409770 0.000000000 0.000000 1.685E-11 1 0.0000 10 -265.217409770 0.000000000 0.000000 3.443E-12 1 0.0000 11 -265.217409770 0.000000000 0.000000 1.895E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.2174097702 AFTER 11 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 11.83 , TOTAL = 2644.0 SECONDS ( 44.1 MIN) WALL CLOCK TIME: STEP = 22.47 , TOTAL = 5113.4 SECONDS ( 85.2 MIN) CPU UTILIZATION: STEP = 52.64%, TOTAL = 51.71% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.18 , TOTAL = 2644.2 SECONDS ( 44.1 MIN) WALL CLOCK TIME: STEP = 0.35 , TOTAL = 5113.7 SECONDS ( 85.2 MIN) CPU UTILIZATION: STEP = 51.62%, TOTAL = 51.71% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.16 , TOTAL = 2644.3 SECONDS ( 44.1 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 5114.0 SECONDS ( 85.2 MIN) CPU UTILIZATION: STEP = 55.72%, TOTAL = 51.71% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.217360149 -265.217360149 0.000034 7.559E-09 1 0.0000 2 -265.217360155 -0.000000005 0.000011 1.845E-09 1 0.0000 3 -265.217360156 -0.000000001 0.000007 3.057E-09 1 0.0000 4 -265.217360157 -0.000000001 0.000002 4.933E-10 1 0.0000 5 -265.217360157 0.000000000 0.000002 3.284E-10 1 0.0000 6 -265.217360157 0.000000000 0.000001 3.834E-11 1 0.0000 7 -265.217360157 0.000000000 0.000000 1.537E-11 1 0.0000 8 -265.217360157 0.000000000 0.000000 5.425E-12 1 0.0000 9 -265.217360157 0.000000000 0.000000 1.257E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.2173601567 AFTER 9 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 9.53 , TOTAL = 2653.8 SECONDS ( 44.2 MIN) WALL CLOCK TIME: STEP = 18.95 , TOTAL = 5132.9 SECONDS ( 85.5 MIN) CPU UTILIZATION: STEP = 50.30%, TOTAL = 51.70% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.09 , TOTAL = 2653.9 SECONDS ( 44.2 MIN) WALL CLOCK TIME: STEP = 0.27 , TOTAL = 5133.2 SECONDS ( 85.6 MIN) CPU UTILIZATION: STEP = 32.77%, TOTAL = 51.70% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.11 , TOTAL = 2654.0 SECONDS ( 44.2 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 5133.5 SECONDS ( 85.6 MIN) CPU UTILIZATION: STEP = 38.18%, TOTAL = 51.70% Norm(a2) = 0.1740335806 Norm(b2) = 0.1309651780 Norm(a1) = 0.1827062066 Norm(b1) = 0.1359361937 Alpha(a2,b2) = 0.9886107050 Alpha(a1,b1) = 0.9881474717 Alpha(a1,a2) = 0.9991234121 Alpha(b1,b2) = 0.9990639906 Alpha(a1,b2) = 0.9881377555 Alpha(a2,b1) = 0.9868405629 Lambda 1 = 19.4141644307 Lambda 2 = 4.8046303920 Lambda sc = 4.6547501830 Lambda = 3.0000000000 DELTA ENERGY IS 0.039622576713 NSERCH= 47 ENERGY= -265.1844350 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 HYDROGEN 1.0 0.0135880 -0.0063748 0.0000000 2 OXYGEN 8.0 -0.0211100 -0.0042774 0.0000000 3 CARBON 6.0 0.0285580 0.0367713 0.0000000 4 CARBON 6.0 -0.0253890 -0.0227009 0.0000000 5 CARBON 6.0 -0.0073556 -0.0224483 0.0000000 6 OXYGEN 8.0 0.0166826 0.0139075 0.0000000 7 HYDROGEN 1.0 -0.0015140 -0.0011831 0.0000000 8 HYDROGEN 1.0 -0.0019551 0.0052956 0.0000000 9 HYDROGEN 1.0 -0.0015049 0.0010101 0.0000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 SYM.CRD. 2.4805231 0.0210556 2 SYM.CRD. 0.1035764 -0.0122162 3 SYM.CRD. 0.6308135 -0.0004785 4 SYM.CRD. 0.3546330 0.0145928 5 SYM.CRD. -3.1080109 0.0011451 6 SYM.CRD. -1.4032294 -0.0011765 7 SYM.CRD. 0.0000000 0.0000000 8 SYM.CRD. 0.0000000 0.0000000 9 SYM.CRD. -0.9480352 0.0027164 10 SYM.CRD. -0.3119482 -0.0150356 11 SYM.CRD. 0.0000000 0.0000000 12 SYM.CRD. -0.2650719 0.0129806 13 SYM.CRD. 0.3672805 0.0175410 14 SYM.CRD. 0.0782600 0.0003370 15 SYM.CRD. -0.1018177 0.0147031 16 SYM.CRD. 0.1048955 0.0185925 17 SYM.CRD. 0.5142045 -0.0162613 18 SYM.CRD. 0.0000000 0.0000000 19 SYM.CRD. 0.6599119 -0.0101254 20 SYM.CRD. 0.0000000 0.0000000 21 SYM.CRD. 0.0000000 0.0000000 MAXIMUM GRADIENT = 0.0210556 RMS GRADIENT = 0.0107946 HESSIAN UPDATED USING THE BFGS FORMULA RADIUS OF STEP TAKEN= 0.09509 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00019501 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 5 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 6 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 7 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 8 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 9 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 10 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 11 IS 0.00000005 THE ROOT MEAN SQUARE ERROR IN ITERATION 12 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 13 IS 0.00000004 THE ROOT MEAN SQUARE ERROR IN ITERATION 14 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 15 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 16 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 17 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 18 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 19 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 20 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 21 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 22 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 23 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 24 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 25 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 26 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00674523 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.09152801 TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.33 , TOTAL = 2654.4 SECONDS ( 44.2 MIN) WALL CLOCK TIME: STEP = 0.98 , TOTAL = 5134.5 SECONDS ( 85.6 MIN) CPU UTILIZATION: STEP = 33.55%, TOTAL = 51.70% NSERCH= 48 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -0.7379348641 -0.2423379743 0.0000000000 OXYGEN 8.0 0.7473249834 -0.3662193983 0.0000000000 CARBON 6.0 1.0671432909 -1.5659430785 0.0000000000 CARBON 6.0 0.1210561196 -2.6271451424 0.0000000000 CARBON 6.0 -2.2209623019 -1.4415268257 0.0000000000 OXYGEN 8.0 -1.7639013662 -0.2383944850 0.0000000000 HYDROGEN 1.0 2.1068542175 -1.8819047029 0.0000000000 HYDROGEN 1.0 -3.2757483995 -1.6639093809 0.0000000000 HYDROGEN 1.0 0.0726260135 -3.6907778112 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -0.7379348641 -0.2423379743 0.0000000000 OXYGEN 8.0 0.7473249834 -0.3662193983 0.0000000000 CARBON 6.0 1.0671432909 -1.5659430785 0.0000000000 CARBON 6.0 0.1210561196 -2.6271451424 0.0000000000 CARBON 6.0 -2.2209623019 -1.4415268257 0.0000000000 OXYGEN 8.0 -1.7639013662 -0.2383944850 0.0000000000 HYDROGEN 1.0 2.1068542175 -1.8819047029 0.0000000000 HYDROGEN 1.0 -3.2757483995 -1.6639093809 0.0000000000 HYDROGEN 1.0 0.0726260135 -3.6907778112 0.0000000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 1 2 2.8164801 1.4904172 2 STRETCH 1 6 1.9388099 1.0259741 3 STRETCH 2 3 2.3463219 1.2416202 4 STRETCH 3 4 2.6866233 1.4217000 5 STRETCH 3 7 2.0534902 1.0866603 6 STRETCH 4 5 4.9605725 2.6250221 7 STRETCH 4 9 2.0120568 1.0647347 8 STRETCH 5 6 2.4321237 1.2870245 9 STRETCH 5 8 2.0370753 1.0779739 10 BEND 1 2 3 1.9145293 109.6944484 11 BEND 1 6 5 1.9300057 110.5811823 12 BEND 2 1 6 3.0622217 175.4523787 13 BEND 2 3 4 2.1529618 123.3556267 14 BEND 2 3 7 2.1263398 121.8302989 15 BEND 3 4 5 1.8302834 104.8675138 16 BEND 3 4 9 2.4589815 140.8892611 17 BEND 4 3 7 2.0038836 114.8140744 18 BEND 4 5 6 1.6763687 96.0488501 19 BEND 4 5 8 2.4651784 141.2443194 20 BEND 5 4 9 1.9939204 114.2432252 21 BEND 6 5 8 2.1416382 122.7068305 22 TORSION 1 2 3 4 0.0000000 0.0000000 23 TORSION 1 6 5 4 0.0000000 0.0000000 24 TORSION 2 1 6 5 0.0000000 0.0000000 25 TORSION 2 3 4 5 0.0000000 0.0000012 26 TORSION 3 2 1 6 0.0000000 0.0000000 27 TORSION 3 4 5 6 0.0000000 0.0000000 28 TORSION 7 3 4 9 0.0000000 0.0000012 29 TORSION 8 5 4 9 0.0000000 0.0000012 30 PLA.BEND 1 2 3 7 0.0000000 0.0000000 31 PLA.BEND 1 6 5 8 0.0000000 0.0000000 32 PLA.BEND 2 3 4 9 0.0000000 0.0000000 33 PLA.BEND 3 4 5 8 0.0000000 0.0000000 34 PLA.BEND 5 4 3 7 0.0000000 0.0000000 35 PLA.BEND 6 5 4 9 0.0000000 0.0000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ HYDROGEN OXYGEN CARBON CARBON 1 HYDROGEN 0.0000000 1.4904172 * 2.2383560 * 2.5347921 * 2 OXYGEN 1.4904172 * 0.0000000 1.2416202 * 2.3460601 * 3 CARBON 2.2383560 * 1.2416202 * 0.0000000 1.4217000 * 4 CARBON 2.5347921 * 2.3460601 * 1.4217000 * 0.0000000 5 CARBON 1.9072033 * 3.1570580 3.2904586 2.6250221 * 6 OXYGEN 1.0259741 * 2.5144775 * 3.1268513 3.0428924 7 HYDROGEN 3.2834439 2.0360800 * 1.0866603 * 2.1210322 * 8 HYDROGEN 2.9088422 * 4.2271880 4.3439965 3.5307370 9 HYDROGEN 3.5424210 3.3923307 2.3460578 * 1.0647347 * CARBON OXYGEN HYDROGEN HYDROGEN 1 HYDROGEN 1.9072033 * 1.0259741 * 3.2834439 2.9088422 * 2 OXYGEN 3.1570580 2.5144775 * 2.0360800 * 4.2271880 3 CARBON 3.2904586 3.1268513 1.0866603 * 4.3439965 4 CARBON 2.6250221 * 3.0428924 2.1210322 * 3.5307370 5 CARBON 0.0000000 1.2870245 * 4.3501642 1.0779739 * 6 OXYGEN 1.2870245 * 0.0000000 4.2052199 2.0779254 * 7 HYDROGEN 4.3501642 4.2052199 0.0000000 5.3870152 8 HYDROGEN 1.0779739 * 2.0779254 * 5.3870152 0.0000000 9 HYDROGEN 3.2124255 3.9104710 2.7221510 * 3.9140525 HYDROGEN 1 HYDROGEN 3.5424210 2 OXYGEN 3.3923307 3 CARBON 2.3460578 * 4 CARBON 1.0647347 * 5 CARBON 3.2124255 6 OXYGEN 3.9104710 7 HYDROGEN 2.7221510 * 8 HYDROGEN 3.9140525 9 HYDROGEN 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.07 , TOTAL = 2654.4 SECONDS ( 44.2 MIN) WALL CLOCK TIME: STEP = 0.21 , TOTAL = 5134.7 SECONDS ( 85.6 MIN) CPU UTILIZATION: STEP = 33.58%, TOTAL = 51.70% CONDITION NUMBER OF OVERLAP MATRIX IS: 2.89841212E+00 ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.16 , TOTAL = 2654.6 SECONDS ( 44.2 MIN) WALL CLOCK TIME: STEP = 0.49 , TOTAL = 5135.2 SECONDS ( 85.6 MIN) CPU UTILIZATION: STEP = 32.86%, TOTAL = 51.69% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.212410624 -265.212410624 0.006817 1.222E-04 1 0.0000 2 -265.212846833 -0.000436208 0.002106 4.206E-05 1 0.0000 3 -265.212894179 -0.000047347 0.000471 5.043E-06 1 0.0000 4 -265.212896718 -0.000002539 0.000424 6.249E-06 1 0.0000 5 -265.212898084 -0.000001365 0.000177 1.480E-06 1 0.0000 6 -265.212898412 -0.000000329 0.000084 5.433E-07 1 0.0000 7 -265.212898504 -0.000000092 0.000031 1.878E-07 1 0.0000 8 -265.212898520 -0.000000016 0.000010 5.466E-08 1 0.0000 9 -265.212898522 -0.000000002 0.000006 1.200E-08 1 0.0000 10 -265.212898523 0.000000000 0.000003 1.824E-09 1 0.0000 11 -265.212898523 0.000000000 0.000001 1.292E-09 1 0.0000 12 -265.212898523 0.000000000 0.000000 5.356E-10 1 0.0000 13 -265.212898523 0.000000000 0.000000 1.321E-10 1 0.0000 14 -265.212898523 0.000000000 0.000000 2.406E-11 1 0.0000 15 -265.212898523 0.000000000 0.000000 3.665E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.2128985229 AFTER 15 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 16.36 , TOTAL = 2671.0 SECONDS ( 44.5 MIN) WALL CLOCK TIME: STEP = 29.38 , TOTAL = 5164.6 SECONDS ( 86.1 MIN) CPU UTILIZATION: STEP = 55.68%, TOTAL = 51.72% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.34 , TOTAL = 2671.3 SECONDS ( 44.5 MIN) WALL CLOCK TIME: STEP = 0.35 , TOTAL = 5164.9 SECONDS ( 86.1 MIN) CPU UTILIZATION: STEP = 97.54%, TOTAL = 51.72% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.28 , TOTAL = 2671.6 SECONDS ( 44.5 MIN) WALL CLOCK TIME: STEP = 0.27 , TOTAL = 5165.2 SECONDS ( 86.1 MIN) CPU UTILIZATION: STEP = 104.05%, TOTAL = 51.72% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.212977623 -265.212977623 0.000041 7.429E-09 1 0.0000 2 -265.212977629 -0.000000007 0.000014 4.494E-09 1 0.0000 3 -265.212977632 -0.000000002 0.000009 3.084E-09 1 0.0000 4 -265.212977633 -0.000000001 0.000003 2.601E-10 1 0.0000 5 -265.212977633 0.000000000 0.000003 2.836E-10 1 0.0000 6 -265.212977633 0.000000000 0.000001 9.496E-11 1 0.0000 7 -265.212977633 0.000000000 0.000000 3.714E-11 1 0.0000 8 -265.212977633 0.000000000 0.000000 1.644E-11 1 0.0000 9 -265.212977633 0.000000000 0.000000 3.286E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.2129776329 AFTER 9 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 9.63 , TOTAL = 2681.2 SECONDS ( 44.7 MIN) WALL CLOCK TIME: STEP = 17.47 , TOTAL = 5182.7 SECONDS ( 86.4 MIN) CPU UTILIZATION: STEP = 55.14%, TOTAL = 51.73% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.11 , TOTAL = 2681.3 SECONDS ( 44.7 MIN) WALL CLOCK TIME: STEP = 0.34 , TOTAL = 5183.0 SECONDS ( 86.4 MIN) CPU UTILIZATION: STEP = 32.31%, TOTAL = 51.73% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.12 , TOTAL = 2681.4 SECONDS ( 44.7 MIN) WALL CLOCK TIME: STEP = 0.32 , TOTAL = 5183.3 SECONDS ( 86.4 MIN) CPU UTILIZATION: STEP = 37.50%, TOTAL = 51.73% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.213056635 -265.213056635 0.000041 7.429E-09 1 0.0000 2 -265.213056642 -0.000000007 0.000015 4.561E-09 1 0.0000 3 -265.213056644 -0.000000002 0.000009 3.131E-09 1 0.0000 4 -265.213056645 -0.000000001 0.000003 2.719E-10 1 0.0000 5 -265.213056645 0.000000000 0.000003 2.951E-10 1 0.0000 6 -265.213056645 0.000000000 0.000001 9.837E-11 1 0.0000 7 -265.213056645 0.000000000 0.000000 3.830E-11 1 0.0000 8 -265.213056645 0.000000000 0.000000 1.692E-11 1 0.0000 9 -265.213056645 0.000000000 0.000000 3.350E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.2130566452 AFTER 9 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 10.00 , TOTAL = 2691.4 SECONDS ( 44.9 MIN) WALL CLOCK TIME: STEP = 17.70 , TOTAL = 5201.0 SECONDS ( 86.7 MIN) CPU UTILIZATION: STEP = 56.51%, TOTAL = 51.75% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.29 , TOTAL = 2691.7 SECONDS ( 44.9 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 5201.3 SECONDS ( 86.7 MIN) CPU UTILIZATION: STEP = 100.85%, TOTAL = 51.75% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.26 , TOTAL = 2692.0 SECONDS ( 44.9 MIN) WALL CLOCK TIME: STEP = 0.26 , TOTAL = 5201.6 SECONDS ( 86.7 MIN) CPU UTILIZATION: STEP = 101.51%, TOTAL = 51.75% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.212847713 -265.212847713 0.000114 3.938E-08 1 0.0000 2 -265.212847765 -0.000000052 0.000039 1.827E-08 1 0.0000 3 -265.212847781 -0.000000016 0.000026 2.111E-08 1 0.0000 4 -265.212847789 -0.000000008 0.000009 1.956E-09 1 0.0000 5 -265.212847790 -0.000000001 0.000007 2.153E-09 1 0.0000 6 -265.212847790 0.000000000 0.000002 6.719E-10 1 0.0000 7 -265.212847790 0.000000000 0.000001 2.151E-10 1 0.0000 8 -265.212847790 0.000000000 0.000000 1.053E-10 1 0.0000 9 -265.212847790 0.000000000 0.000000 1.598E-11 1 0.0000 10 -265.212847790 0.000000000 0.000000 3.179E-12 1 0.0000 11 -265.212847790 0.000000000 0.000000 1.753E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.2128477901 AFTER 11 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 10.19 , TOTAL = 2702.2 SECONDS ( 45.0 MIN) WALL CLOCK TIME: STEP = 20.96 , TOTAL = 5222.5 SECONDS ( 87.0 MIN) CPU UTILIZATION: STEP = 48.62%, TOTAL = 51.74% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.17 , TOTAL = 2702.3 SECONDS ( 45.0 MIN) WALL CLOCK TIME: STEP = 0.31 , TOTAL = 5222.8 SECONDS ( 87.0 MIN) CPU UTILIZATION: STEP = 54.22%, TOTAL = 51.74% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.16 , TOTAL = 2702.5 SECONDS ( 45.0 MIN) WALL CLOCK TIME: STEP = 0.31 , TOTAL = 5223.1 SECONDS ( 87.1 MIN) CPU UTILIZATION: STEP = 51.43%, TOTAL = 51.74% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.212796988 -265.212796988 0.000033 7.179E-09 1 0.0000 2 -265.212796993 -0.000000005 0.000010 1.719E-09 1 0.0000 3 -265.212796994 -0.000000001 0.000007 2.823E-09 1 0.0000 4 -265.212796995 -0.000000001 0.000002 4.735E-10 1 0.0000 5 -265.212796995 0.000000000 0.000002 3.219E-10 1 0.0000 6 -265.212796995 0.000000000 0.000001 3.207E-11 1 0.0000 7 -265.212796995 0.000000000 0.000000 1.222E-11 1 0.0000 8 -265.212796995 0.000000000 0.000000 4.657E-12 1 0.0000 9 -265.212796995 0.000000000 0.000000 1.033E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.2127969951 AFTER 9 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 9.39 , TOTAL = 2711.9 SECONDS ( 45.2 MIN) WALL CLOCK TIME: STEP = 17.28 , TOTAL = 5240.4 SECONDS ( 87.3 MIN) CPU UTILIZATION: STEP = 54.35%, TOTAL = 51.75% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.28 , TOTAL = 2712.2 SECONDS ( 45.2 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 5240.7 SECONDS ( 87.3 MIN) CPU UTILIZATION: STEP = 97.07%, TOTAL = 51.75% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.27 , TOTAL = 2712.4 SECONDS ( 45.2 MIN) WALL CLOCK TIME: STEP = 0.25 , TOTAL = 5241.0 SECONDS ( 87.3 MIN) CPU UTILIZATION: STEP = 106.68%, TOTAL = 51.75% Norm(a2) = 0.1684717425 Norm(b2) = 0.1254343700 Norm(a1) = 0.1740335806 Norm(b1) = 0.1309651780 Alpha(a2,b2) = 0.9903938809 Alpha(a1,b1) = 0.9886107050 Alpha(a1,a2) = 0.9990351648 Alpha(b1,b2) = 0.9985603196 Alpha(a1,b2) = 0.9894735273 Alpha(a2,b1) = 0.9877895506 Lambda 1 = 19.5586811673 Lambda 2 = 4.3572446827 Lambda sc = 3.9813181655 Lambda = 3.0000000000 DELTA ENERGY IS 0.037943160914 NSERCH= 48 ENERGY= -265.1856428 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 HYDROGEN 1.0 0.0152389 -0.0072965 0.0000000 2 OXYGEN 8.0 -0.0220017 0.0001514 0.0000000 3 CARBON 6.0 0.0213944 0.0323277 0.0000000 4 CARBON 6.0 -0.0138485 -0.0216602 0.0000000 5 CARBON 6.0 -0.0016819 -0.0232561 0.0000000 6 OXYGEN 8.0 0.0110673 0.0122611 0.0000000 7 HYDROGEN 1.0 -0.0020686 -0.0025492 0.0000000 8 HYDROGEN 1.0 -0.0034666 0.0086496 0.0000000 9 HYDROGEN 1.0 -0.0046334 0.0013721 0.0000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 SYM.CRD. 2.4961145 0.0201157 2 SYM.CRD. 0.1050451 -0.0109028 3 SYM.CRD. 0.6365595 -0.0031671 4 SYM.CRD. 0.3281741 0.0116003 5 SYM.CRD. -3.1153345 0.0013968 6 SYM.CRD. -1.4211961 0.0048955 7 SYM.CRD. 0.0000000 0.0000000 8 SYM.CRD. 0.0000000 0.0000000 9 SYM.CRD. -0.9467558 0.0017934 10 SYM.CRD. -0.3121124 -0.0169790 11 SYM.CRD. 0.0000000 0.0000000 12 SYM.CRD. -0.2845615 0.0084544 13 SYM.CRD. 0.3670003 0.0176709 14 SYM.CRD. 0.0689546 -0.0043060 15 SYM.CRD. -0.1142500 0.0130729 16 SYM.CRD. 0.1095453 0.0127616 17 SYM.CRD. 0.5174553 -0.0136118 18 SYM.CRD. 0.0000000 0.0000000 19 SYM.CRD. 0.6827632 -0.0079619 20 SYM.CRD. 0.0000000 0.0000000 21 SYM.CRD. 0.0000000 0.0000000 MAXIMUM GRADIENT = 0.0201157 RMS GRADIENT = 0.0096861 HESSIAN UPDATED USING THE BFGS FORMULA RADIUS OF STEP TAKEN= 0.09520 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00022573 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00660606 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.09190879 TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.16 , TOTAL = 2712.6 SECONDS ( 45.2 MIN) WALL CLOCK TIME: STEP = 0.17 , TOTAL = 5241.1 SECONDS ( 87.4 MIN) CPU UTILIZATION: STEP = 95.59%, TOTAL = 51.76% NSERCH= 49 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -0.7568833233 -0.2318009207 0.0000000000 OXYGEN 8.0 0.7336958119 -0.3798260526 0.0000000000 CARBON 6.0 1.0785894987 -1.5730633528 0.0000000000 CARBON 6.0 0.1499036196 -2.6409615068 0.0000000000 CARBON 6.0 -2.2212725072 -1.4293168264 0.0000000000 OXYGEN 8.0 -1.7820109427 -0.2186262417 0.0000000000 HYDROGEN 1.0 2.1256733960 -1.8635715247 0.0000000000 HYDROGEN 1.0 -3.2715160021 -1.6732613932 0.0000000000 HYDROGEN 1.0 0.0961629997 -3.7041782894 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -0.7568833233 -0.2318009207 0.0000000000 OXYGEN 8.0 0.7336958119 -0.3798260526 0.0000000000 CARBON 6.0 1.0785894987 -1.5730633528 0.0000000000 CARBON 6.0 0.1499036196 -2.6409615068 0.0000000000 CARBON 6.0 -2.2212725072 -1.4293168264 0.0000000000 OXYGEN 8.0 -1.7820109427 -0.2186262417 0.0000000000 HYDROGEN 1.0 2.1256733960 -1.8635715247 0.0000000000 HYDROGEN 1.0 -3.2715160021 -1.6732613932 0.0000000000 HYDROGEN 1.0 0.0961629997 -3.7041782894 0.0000000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 1 2 2.8306415 1.4979111 2 STRETCH 1 6 1.9373703 1.0252123 3 STRETCH 2 3 2.3471940 1.2420817 4 STRETCH 3 4 2.6743889 1.4152258 5 STRETCH 3 7 2.0534459 1.0866369 6 STRETCH 4 5 5.0319820 2.6628104 7 STRETCH 4 9 2.0117533 1.0645741 8 STRETCH 5 6 2.4338045 1.2879140 9 STRETCH 5 8 2.0375070 1.0782024 10 BEND 1 2 3 1.9511509 111.7927106 11 BEND 1 6 5 1.9059942 109.2054240 12 BEND 2 1 6 3.0554611 175.0650254 13 BEND 2 3 4 2.1444351 122.8670803 14 BEND 2 3 7 2.1228062 121.6278333 15 BEND 3 4 5 1.8141819 103.9449658 16 BEND 3 4 9 2.4763094 141.8820764 17 BEND 4 3 7 2.0159441 115.5050864 18 BEND 4 5 6 1.6951474 97.1247938 19 BEND 4 5 8 2.4409653 139.8570085 20 BEND 5 4 9 1.9926940 114.1729578 21 BEND 6 5 8 2.1470726 123.0181977 22 TORSION 1 2 3 4 0.0000000 0.0000000 23 TORSION 1 6 5 4 0.0000000 0.0000000 24 TORSION 2 1 6 5 0.0000000 0.0000000 25 TORSION 2 3 4 5 0.0000000 0.0000000 26 TORSION 3 2 1 6 0.0000000 0.0000000 27 TORSION 3 4 5 6 0.0000000 0.0000000 28 TORSION 7 3 4 9 0.0000000 0.0000000 29 TORSION 8 5 4 9 0.0000000 0.0000000 30 PLA.BEND 1 2 3 7 0.0000000 0.0000000 31 PLA.BEND 1 6 5 8 0.0000000 0.0000000 32 PLA.BEND 2 3 4 9 0.0000000 0.0000000 33 PLA.BEND 3 4 5 8 0.0000000 0.0000000 34 PLA.BEND 5 4 3 7 0.0000000 0.0000000 35 PLA.BEND 6 5 4 9 0.0000000 0.0000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ HYDROGEN OXYGEN CARBON CARBON 1 HYDROGEN 0.0000000 1.4979111 * 2.2733115 * 2.5741634 * 2 OXYGEN 1.4979111 * 0.0000000 1.2420817 * 2.3352830 * 3 CARBON 2.2733115 * 1.2420817 * 0.0000000 1.4152258 * 4 CARBON 2.5741634 * 2.3352830 * 1.4152258 * 0.0000000 5 CARBON 1.8916871 * 3.1358043 3.3029914 2.6628104 * 6 OXYGEN 1.0252123 * 2.5208661 * 3.1650489 3.0983870 7 HYDROGEN 3.3123720 2.0344784 * 1.0866369 * 2.1232055 * 8 HYDROGEN 2.8984799 * 4.2088831 4.3512593 3.5556372 9 HYDROGEN 3.5756248 3.3849322 2.3466599 * 1.0645741 * CARBON OXYGEN HYDROGEN HYDROGEN 1 HYDROGEN 1.8916871 * 1.0252123 * 3.3123720 2.8984799 * 2 OXYGEN 3.1358043 2.5208661 * 2.0344784 * 4.2088831 3 CARBON 3.3029914 3.1650489 1.0866369 * 4.3512593 4 CARBON 2.6628104 * 3.0983870 2.1232055 * 3.5556372 5 CARBON 0.0000000 1.2879140 * 4.3685828 1.0782024 * 6 OXYGEN 1.2879140 * 0.0000000 4.2397927 2.0819675 * 7 HYDROGEN 4.3685828 4.2397927 0.0000000 5.4005436 8 HYDROGEN 1.0782024 * 2.0819675 * 5.4005436 0.0000000 9 HYDROGEN 3.2473839 3.9593700 2.7398441 * 3.9326690 HYDROGEN 1 HYDROGEN 3.5756248 2 OXYGEN 3.3849322 3 CARBON 2.3466599 * 4 CARBON 1.0645741 * 5 CARBON 3.2473839 6 OXYGEN 3.9593700 7 HYDROGEN 2.7398441 * 8 HYDROGEN 3.9326690 9 HYDROGEN 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.27 , TOTAL = 2712.9 SECONDS ( 45.2 MIN) WALL CLOCK TIME: STEP = 0.27 , TOTAL = 5241.4 SECONDS ( 87.4 MIN) CPU UTILIZATION: STEP = 98.66%, TOTAL = 51.76% CONDITION NUMBER OF OVERLAP MATRIX IS: 2.90780960E+00 ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.50 , TOTAL = 2713.4 SECONDS ( 45.2 MIN) WALL CLOCK TIME: STEP = 0.50 , TOTAL = 5241.9 SECONDS ( 87.4 MIN) CPU UTILIZATION: STEP = 100.41%, TOTAL = 51.76% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.207907736 -265.207907736 0.007688 1.282E-04 1 0.0000 2 -265.208362806 -0.000455071 0.002375 4.034E-05 1 0.0000 3 -265.208410268 -0.000047462 0.000424 3.956E-06 1 0.0000 4 -265.208412131 -0.000001862 0.000269 3.133E-06 1 0.0000 5 -265.208412893 -0.000000763 0.000143 9.060E-07 1 0.0000 6 -265.208413081 -0.000000188 0.000067 3.077E-07 1 0.0000 7 -265.208413141 -0.000000060 0.000032 1.311E-07 1 0.0000 8 -265.208413155 -0.000000014 0.000011 3.552E-08 1 0.0000 9 -265.208413158 -0.000000002 0.000004 8.240E-09 1 0.0000 10 -265.208413158 0.000000000 0.000003 1.499E-09 1 0.0000 11 -265.208413158 0.000000000 0.000001 1.937E-10 1 0.0000 12 -265.208413158 0.000000000 0.000000 1.574E-10 1 0.0000 13 -265.208413158 0.000000000 0.000000 5.303E-11 1 0.0000 14 -265.208413158 0.000000000 0.000000 2.220E-11 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.2084131582 AFTER 14 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 13.76 , TOTAL = 2727.1 SECONDS ( 45.5 MIN) WALL CLOCK TIME: STEP = 27.39 , TOTAL = 5269.3 SECONDS ( 87.8 MIN) CPU UTILIZATION: STEP = 50.23%, TOTAL = 51.76% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.15 , TOTAL = 2727.3 SECONDS ( 45.5 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 5269.6 SECONDS ( 87.8 MIN) CPU UTILIZATION: STEP = 51.98%, TOTAL = 51.76% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.15 , TOTAL = 2727.4 SECONDS ( 45.5 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 5269.9 SECONDS ( 87.8 MIN) CPU UTILIZATION: STEP = 52.08%, TOTAL = 51.76% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.208491951 -265.208491951 0.000041 7.202E-09 1 0.0000 2 -265.208491958 -0.000000007 0.000014 4.067E-09 1 0.0000 3 -265.208491960 -0.000000002 0.000009 2.881E-09 1 0.0000 4 -265.208491961 -0.000000001 0.000003 2.382E-10 1 0.0000 5 -265.208491961 0.000000000 0.000002 2.709E-10 1 0.0000 6 -265.208491961 0.000000000 0.000000 8.354E-11 1 0.0000 7 -265.208491961 0.000000000 0.000000 3.382E-11 1 0.0000 8 -265.208491961 0.000000000 0.000000 1.412E-11 1 0.0000 9 -265.208491961 0.000000000 0.000000 2.936E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.2084919610 AFTER 9 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 9.63 , TOTAL = 2737.1 SECONDS ( 45.6 MIN) WALL CLOCK TIME: STEP = 18.10 , TOTAL = 5288.0 SECONDS ( 88.1 MIN) CPU UTILIZATION: STEP = 53.20%, TOTAL = 51.76% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.15 , TOTAL = 2737.2 SECONDS ( 45.6 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 5288.3 SECONDS ( 88.1 MIN) CPU UTILIZATION: STEP = 52.00%, TOTAL = 51.76% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.14 , TOTAL = 2737.4 SECONDS ( 45.6 MIN) WALL CLOCK TIME: STEP = 0.26 , TOTAL = 5288.5 SECONDS ( 88.1 MIN) CPU UTILIZATION: STEP = 54.88%, TOTAL = 51.76% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.208570656 -265.208570656 0.000041 7.295E-09 1 0.0000 2 -265.208570663 -0.000000007 0.000014 4.227E-09 1 0.0000 3 -265.208570665 -0.000000002 0.000009 3.012E-09 1 0.0000 4 -265.208570666 -0.000000001 0.000003 2.432E-10 1 0.0000 5 -265.208570666 0.000000000 0.000003 2.780E-10 1 0.0000 6 -265.208570666 0.000000000 0.000001 8.762E-11 1 0.0000 7 -265.208570666 0.000000000 0.000000 3.540E-11 1 0.0000 8 -265.208570666 0.000000000 0.000000 1.473E-11 1 0.0000 9 -265.208570666 0.000000000 0.000000 3.036E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.2085706659 AFTER 9 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 8.68 , TOTAL = 2746.0 SECONDS ( 45.8 MIN) WALL CLOCK TIME: STEP = 17.97 , TOTAL = 5306.5 SECONDS ( 88.4 MIN) CPU UTILIZATION: STEP = 48.30%, TOTAL = 51.75% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.32 , TOTAL = 2746.4 SECONDS ( 45.8 MIN) WALL CLOCK TIME: STEP = 0.33 , TOTAL = 5306.8 SECONDS ( 88.4 MIN) CPU UTILIZATION: STEP = 98.33%, TOTAL = 51.75% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.31 , TOTAL = 2746.7 SECONDS ( 45.8 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 5307.1 SECONDS ( 88.5 MIN) CPU UTILIZATION: STEP = 106.87%, TOTAL = 51.75% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.208361353 -265.208361353 0.000116 4.004E-08 1 0.0000 2 -265.208361404 -0.000000051 0.000037 1.746E-08 1 0.0000 3 -265.208361420 -0.000000016 0.000025 2.085E-08 1 0.0000 4 -265.208361428 -0.000000008 0.000009 1.824E-09 1 0.0000 5 -265.208361429 -0.000000001 0.000007 2.173E-09 1 0.0000 6 -265.208361429 0.000000000 0.000001 6.010E-10 1 0.0000 7 -265.208361429 0.000000000 0.000001 2.051E-10 1 0.0000 8 -265.208361429 0.000000000 0.000000 9.320E-11 1 0.0000 9 -265.208361429 0.000000000 0.000000 1.506E-11 1 0.0000 10 -265.208361429 0.000000000 0.000000 3.109E-12 1 0.0000 11 -265.208361429 0.000000000 0.000000 1.483E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.2083614290 AFTER 11 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 10.12 , TOTAL = 2756.8 SECONDS ( 45.9 MIN) WALL CLOCK TIME: STEP = 22.08 , TOTAL = 5329.2 SECONDS ( 88.8 MIN) CPU UTILIZATION: STEP = 45.83%, TOTAL = 51.73% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.17 , TOTAL = 2757.0 SECONDS ( 45.9 MIN) WALL CLOCK TIME: STEP = 0.35 , TOTAL = 5329.5 SECONDS ( 88.8 MIN) CPU UTILIZATION: STEP = 48.93%, TOTAL = 51.73% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.19 , TOTAL = 2757.2 SECONDS ( 46.0 MIN) WALL CLOCK TIME: STEP = 0.34 , TOTAL = 5329.9 SECONDS ( 88.8 MIN) CPU UTILIZATION: STEP = 56.54%, TOTAL = 51.73% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.208309629 -265.208309629 0.000035 7.215E-09 1 0.0000 2 -265.208309635 -0.000000005 0.000010 1.667E-09 1 0.0000 3 -265.208309636 -0.000000001 0.000007 2.851E-09 1 0.0000 4 -265.208309637 -0.000000001 0.000002 4.683E-10 1 0.0000 5 -265.208309637 0.000000000 0.000002 3.467E-10 1 0.0000 6 -265.208309637 0.000000000 0.000001 3.072E-11 1 0.0000 7 -265.208309637 0.000000000 0.000000 1.171E-11 1 0.0000 8 -265.208309637 0.000000000 0.000000 5.213E-12 1 0.0000 9 -265.208309637 0.000000000 0.000000 1.071E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.2083096368 AFTER 9 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 10.47 , TOTAL = 2767.6 SECONDS ( 46.1 MIN) WALL CLOCK TIME: STEP = 17.67 , TOTAL = 5347.5 SECONDS ( 89.1 MIN) CPU UTILIZATION: STEP = 59.26%, TOTAL = 51.76% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.33 , TOTAL = 2767.9 SECONDS ( 46.1 MIN) WALL CLOCK TIME: STEP = 0.33 , TOTAL = 5347.9 SECONDS ( 89.1 MIN) CPU UTILIZATION: STEP = 99.55%, TOTAL = 51.76% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.25 , TOTAL = 2768.2 SECONDS ( 46.1 MIN) WALL CLOCK TIME: STEP = 0.25 , TOTAL = 5348.1 SECONDS ( 89.1 MIN) CPU UTILIZATION: STEP = 100.76%, TOTAL = 51.76% Norm(a2) = 0.1607135887 Norm(b2) = 0.1216629267 Norm(a1) = 0.1684717425 Norm(b1) = 0.1254343700 Alpha(a2,b2) = 0.9907601212 Alpha(a1,b1) = 0.9903938809 Alpha(a1,a2) = 0.9988355904 Alpha(b1,b2) = 0.9988460452 Alpha(a1,b2) = 0.9910005884 Alpha(a2,b1) = 0.9880101283 Lambda 1 = 22.0640453881 Lambda 2 = 4.9692467728 Lambda sc = 4.3988592033 Lambda = 3.0000000000 DELTA ENERGY IS 0.036205622262 NSERCH= 49 ENERGY= -265.1868294 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 HYDROGEN 1.0 0.0163438 -0.0073776 0.0000000 2 OXYGEN 8.0 -0.0223524 -0.0009980 0.0000000 3 CARBON 6.0 0.0236910 0.0299755 0.0000000 4 CARBON 6.0 -0.0157455 -0.0207543 0.0000000 5 CARBON 6.0 -0.0089946 -0.0183957 0.0000000 6 OXYGEN 8.0 0.0129048 0.0123210 0.0000000 7 HYDROGEN 1.0 -0.0013955 -0.0010586 0.0000000 8 HYDROGEN 1.0 -0.0021086 0.0051882 0.0000000 9 HYDROGEN 1.0 -0.0023429 0.0010995 0.0000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 SYM.CRD. 2.5096685 0.0201649 2 SYM.CRD. 0.1061932 -0.0097411 3 SYM.CRD. 0.6432097 -0.0000028 4 SYM.CRD. 0.3017152 0.0126081 5 SYM.CRD. -3.1224665 0.0010856 6 SYM.CRD. -1.4418583 -0.0004947 7 SYM.CRD. 0.0000000 0.0000000 8 SYM.CRD. 0.0000000 0.0000000 9 SYM.CRD. -0.9448979 0.0024826 10 SYM.CRD. -0.3099143 -0.0151495 11 SYM.CRD. 0.0000000 0.0000000 12 SYM.CRD. -0.3020327 0.0109922 13 SYM.CRD. 0.3651780 0.0169904 14 SYM.CRD. 0.0611589 -0.0034819 15 SYM.CRD. -0.1294668 0.0097988 16 SYM.CRD. 0.1144483 0.0163534 17 SYM.CRD. 0.5196697 -0.0121827 18 SYM.CRD. 0.0000000 0.0000000 19 SYM.CRD. 0.7049598 -0.0078870 20 SYM.CRD. 0.0000000 0.0000000 21 SYM.CRD. 0.0000000 0.0000000 MAXIMUM GRADIENT = 0.0201649 RMS GRADIENT = 0.0094950 HESSIAN UPDATED USING THE BFGS FORMULA RADIUS OF STEP TAKEN= 0.08985 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00021112 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 5 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 6 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 7 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 8 IS 0.00000004 THE ROOT MEAN SQUARE ERROR IN ITERATION 9 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 10 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 11 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 12 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 13 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 14 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 15 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 16 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 17 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 18 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 19 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00660970 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.10174600 TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.74 , TOTAL = 2768.9 SECONDS ( 46.1 MIN) WALL CLOCK TIME: STEP = 0.74 , TOTAL = 5348.8 SECONDS ( 89.1 MIN) CPU UTILIZATION: STEP = 100.52%, TOTAL = 51.77% NSERCH= 50 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -0.7758028427 -0.2184088979 0.0000000000 OXYGEN 8.0 0.7194045283 -0.3925885435 0.0000000000 CARBON 6.0 1.0876808331 -1.5794447474 0.0000000000 CARBON 6.0 0.1774784755 -2.6555037352 0.0000000000 CARBON 6.0 -2.2189802339 -1.4180127063 0.0000000000 OXYGEN 8.0 -1.7986216296 -0.1991116746 0.0000000000 HYDROGEN 1.0 2.1408383861 -1.8465954066 0.0000000000 HYDROGEN 1.0 -3.2645421908 -1.6818610961 0.0000000000 HYDROGEN 1.0 0.1195085219 -3.7185692735 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -0.7758028427 -0.2184088979 0.0000000000 OXYGEN 8.0 0.7194045283 -0.3925885435 0.0000000000 CARBON 6.0 1.0876808331 -1.5794447474 0.0000000000 CARBON 6.0 0.1774784755 -2.6555037352 0.0000000000 CARBON 6.0 -2.2189802339 -1.4180127063 0.0000000000 OXYGEN 8.0 -1.7986216296 -0.1991116746 0.0000000000 HYDROGEN 1.0 2.1408383861 -1.8465954066 0.0000000000 HYDROGEN 1.0 -3.2645421908 -1.6818610961 0.0000000000 HYDROGEN 1.0 0.1195085219 -3.7185692735 0.0000000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 1 2 2.8446394 1.5053184 2 STRETCH 1 6 1.9331912 1.0230008 3 STRETCH 2 3 2.3483258 1.2426806 4 STRETCH 3 4 2.6633549 1.4093868 5 STRETCH 3 7 2.0532117 1.0865129 6 STRETCH 4 5 5.0967975 2.6971093 7 STRETCH 4 9 2.0118872 1.0646449 8 STRETCH 5 6 2.4365165 1.2893491 9 STRETCH 5 8 2.0377659 1.0783394 10 BEND 1 2 3 1.9876410 113.8834383 11 BEND 1 6 5 1.8840264 107.9467640 12 BEND 2 1 6 3.0444879 174.4363049 13 BEND 2 3 4 2.1386278 122.5343454 14 BEND 2 3 7 2.1200981 121.4726719 15 BEND 3 4 5 1.7962177 102.9156953 16 BEND 3 4 9 2.4939801 142.8945349 17 BEND 4 3 7 2.0244595 115.9929827 18 BEND 4 5 6 1.7153698 98.2834522 19 BEND 4 5 8 2.4177346 138.5259886 20 BEND 5 4 9 1.9929875 114.1897699 21 BEND 6 5 8 2.1500809 123.1905593 22 TORSION 1 2 3 4 0.0000000 0.0000000 23 TORSION 1 6 5 4 0.0000000 0.0000000 24 TORSION 2 1 6 5 0.0000000 0.0000000 25 TORSION 2 3 4 5 0.0000000 0.0000000 26 TORSION 3 2 1 6 0.0000000 0.0000000 27 TORSION 3 4 5 6 0.0000000 0.0000000 28 TORSION 7 3 4 9 0.0000000 0.0000000 29 TORSION 8 5 4 9 0.0000000 0.0000000 30 PLA.BEND 1 2 3 7 0.0000000 0.0000000 31 PLA.BEND 1 6 5 8 0.0000000 0.0000000 32 PLA.BEND 2 3 4 9 0.0000000 0.0000000 33 PLA.BEND 3 4 5 8 0.0000000 0.0000000 34 PLA.BEND 5 4 3 7 0.0000000 0.0000000 35 PLA.BEND 6 5 4 9 0.0000000 0.0000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ HYDROGEN OXYGEN CARBON CARBON 1 HYDROGEN 0.0000000 1.5053184 * 2.3075940 * 2.6169021 * 2 OXYGEN 1.5053184 * 0.0000000 1.2426806 * 2.3269012 * 3 CARBON 2.3075940 * 1.2426806 * 0.0000000 1.4093868 * 4 CARBON 2.6169021 * 2.3269012 * 1.4093868 * 0.0000000 5 CARBON 1.8766487 * 3.1121696 3.3105993 2.6971093 * 6 OXYGEN 1.0230008 * 2.5254483 * 3.1993845 3.1525916 7 HYDROGEN 3.3403274 2.0333741 * 1.0865129 * 2.1234676 * 8 HYDROGEN 2.8871293 * 4.1873685 4.3534279 3.5770779 9 HYDROGEN 3.6128528 3.3796484 2.3480229 * 1.0646449 * CARBON OXYGEN HYDROGEN HYDROGEN 1 HYDROGEN 1.8766487 * 1.0230008 * 3.3403274 2.8871293 * 2 OXYGEN 3.1121696 2.5254483 * 2.0333741 * 4.1873685 3 CARBON 3.3105993 3.1993845 1.0865129 * 4.3534279 4 CARBON 2.6971093 * 3.1525916 2.1234676 * 3.5770779 5 CARBON 0.0000000 1.2893491 * 4.3808334 1.0783394 * 6 OXYGEN 1.2893491 * 0.0000000 4.2700759 2.0850585 * 7 HYDROGEN 4.3808334 4.2700759 0.0000000 5.4078902 8 HYDROGEN 1.0783394 * 2.0850585 * 5.4078902 0.0000000 9 HYDROGEN 3.2804101 4.0082172 2.7550065 * 3.9496809 HYDROGEN 1 HYDROGEN 3.6128528 2 OXYGEN 3.3796484 3 CARBON 2.3480229 * 4 CARBON 1.0646449 * 5 CARBON 3.2804101 6 OXYGEN 4.0082172 7 HYDROGEN 2.7550065 * 8 HYDROGEN 3.9496809 9 HYDROGEN 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.19 , TOTAL = 2769.1 SECONDS ( 46.2 MIN) WALL CLOCK TIME: STEP = 0.20 , TOTAL = 5349.0 SECONDS ( 89.2 MIN) CPU UTILIZATION: STEP = 94.61%, TOTAL = 51.77% CONDITION NUMBER OF OVERLAP MATRIX IS: 2.91671557E+00 ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.51 , TOTAL = 2769.6 SECONDS ( 46.2 MIN) WALL CLOCK TIME: STEP = 0.49 , TOTAL = 5349.5 SECONDS ( 89.2 MIN) CPU UTILIZATION: STEP = 103.06%, TOTAL = 51.77% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.203680575 -265.203680575 0.007692 1.206E-04 1 0.0000 2 -265.204111195 -0.000430621 0.002371 4.072E-05 1 0.0000 3 -265.204157201 -0.000046006 0.000536 5.012E-06 1 0.0000 4 -265.204159750 -0.000002548 0.000453 4.224E-06 1 0.0000 5 -265.204161155 -0.000001406 0.000215 2.383E-06 1 0.0000 6 -265.204161592 -0.000000437 0.000071 4.669E-07 1 0.0000 7 -265.204161673 -0.000000081 0.000038 2.280E-07 1 0.0000 8 -265.204161691 -0.000000018 0.000012 4.013E-08 1 0.0000 9 -265.204161693 -0.000000002 0.000008 9.513E-09 1 0.0000 10 -265.204161693 0.000000000 0.000003 1.919E-09 1 0.0000 11 -265.204161693 0.000000000 0.000001 1.304E-09 1 0.0000 12 -265.204161693 0.000000000 0.000000 3.692E-10 1 0.0000 13 -265.204161693 0.000000000 0.000000 1.155E-10 1 0.0000 14 -265.204161693 0.000000000 0.000000 1.837E-11 1 0.0000 15 -265.204161693 0.000000000 0.000000 3.354E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.2041616934 AFTER 15 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 16.98 , TOTAL = 2786.6 SECONDS ( 46.4 MIN) WALL CLOCK TIME: STEP = 28.72 , TOTAL = 5378.3 SECONDS ( 89.6 MIN) CPU UTILIZATION: STEP = 59.12%, TOTAL = 51.81% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.16 , TOTAL = 2786.8 SECONDS ( 46.4 MIN) WALL CLOCK TIME: STEP = 0.31 , TOTAL = 5378.6 SECONDS ( 89.6 MIN) CPU UTILIZATION: STEP = 51.17%, TOTAL = 51.81% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.15 , TOTAL = 2786.9 SECONDS ( 46.4 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 5378.9 SECONDS ( 89.6 MIN) CPU UTILIZATION: STEP = 52.07%, TOTAL = 51.81% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.204240409 -265.204240409 0.000043 7.640E-09 1 0.0000 2 -265.204240416 -0.000000007 0.000014 4.289E-09 1 0.0000 3 -265.204240419 -0.000000002 0.000009 3.318E-09 1 0.0000 4 -265.204240420 -0.000000001 0.000003 2.535E-10 1 0.0000 5 -265.204240420 0.000000000 0.000003 3.021E-10 1 0.0000 6 -265.204240420 0.000000000 0.000001 9.105E-11 1 0.0000 7 -265.204240420 0.000000000 0.000000 3.745E-11 1 0.0000 8 -265.204240420 0.000000000 0.000000 1.490E-11 1 0.0000 9 -265.204240420 0.000000000 0.000000 2.964E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.2042404201 AFTER 9 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 9.38 , TOTAL = 2796.3 SECONDS ( 46.6 MIN) WALL CLOCK TIME: STEP = 18.93 , TOTAL = 5397.8 SECONDS ( 90.0 MIN) CPU UTILIZATION: STEP = 49.56%, TOTAL = 51.80% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.10 , TOTAL = 2796.4 SECONDS ( 46.6 MIN) WALL CLOCK TIME: STEP = 0.30 , TOTAL = 5398.1 SECONDS ( 90.0 MIN) CPU UTILIZATION: STEP = 33.48%, TOTAL = 51.80% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.11 , TOTAL = 2796.5 SECONDS ( 46.6 MIN) WALL CLOCK TIME: STEP = 0.31 , TOTAL = 5398.4 SECONDS ( 90.0 MIN) CPU UTILIZATION: STEP = 35.82%, TOTAL = 51.80% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.204319040 -265.204319040 0.000043 7.649E-09 1 0.0000 2 -265.204319047 -0.000000007 0.000014 4.362E-09 1 0.0000 3 -265.204319049 -0.000000002 0.000009 3.385E-09 1 0.0000 4 -265.204319051 -0.000000001 0.000003 2.653E-10 1 0.0000 5 -265.204319051 0.000000000 0.000003 3.149E-10 1 0.0000 6 -265.204319051 0.000000000 0.000001 9.450E-11 1 0.0000 7 -265.204319051 0.000000000 0.000000 3.871E-11 1 0.0000 8 -265.204319051 0.000000000 0.000000 1.532E-11 1 0.0000 9 -265.204319051 0.000000000 0.000000 3.018E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.2043190508 AFTER 9 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 8.85 , TOTAL = 2805.4 SECONDS ( 46.8 MIN) WALL CLOCK TIME: STEP = 19.06 , TOTAL = 5417.5 SECONDS ( 90.3 MIN) CPU UTILIZATION: STEP = 46.44%, TOTAL = 51.78% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.11 , TOTAL = 2805.5 SECONDS ( 46.8 MIN) WALL CLOCK TIME: STEP = 0.34 , TOTAL = 5417.8 SECONDS ( 90.3 MIN) CPU UTILIZATION: STEP = 32.67%, TOTAL = 51.78% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.10 , TOTAL = 2805.6 SECONDS ( 46.8 MIN) WALL CLOCK TIME: STEP = 0.28 , TOTAL = 5418.1 SECONDS ( 90.3 MIN) CPU UTILIZATION: STEP = 36.36%, TOTAL = 51.78% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.204108827 -265.204108827 0.000120 4.182E-08 1 0.0000 2 -265.204108880 -0.000000053 0.000037 1.794E-08 1 0.0000 3 -265.204108897 -0.000000017 0.000026 2.244E-08 1 0.0000 4 -265.204108905 -0.000000008 0.000009 1.897E-09 1 0.0000 5 -265.204108906 -0.000000001 0.000007 2.332E-09 1 0.0000 6 -265.204108907 0.000000000 0.000002 6.097E-10 1 0.0000 7 -265.204108907 0.000000000 0.000001 2.118E-10 1 0.0000 8 -265.204108907 0.000000000 0.000000 9.140E-11 1 0.0000 9 -265.204108907 0.000000000 0.000000 1.455E-11 1 0.0000 10 -265.204108907 0.000000000 0.000000 2.824E-12 1 0.0000 11 -265.204108907 0.000000000 0.000000 1.437E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.2041089068 AFTER 11 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 10.83 , TOTAL = 2816.4 SECONDS ( 46.9 MIN) WALL CLOCK TIME: STEP = 21.64 , TOTAL = 5439.7 SECONDS ( 90.7 MIN) CPU UTILIZATION: STEP = 50.05%, TOTAL = 51.78% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.14 , TOTAL = 2816.5 SECONDS ( 46.9 MIN) WALL CLOCK TIME: STEP = 0.28 , TOTAL = 5440.0 SECONDS ( 90.7 MIN) CPU UTILIZATION: STEP = 50.06%, TOTAL = 51.77% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.16 , TOTAL = 2816.7 SECONDS ( 46.9 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 5440.3 SECONDS ( 90.7 MIN) CPU UTILIZATION: STEP = 55.16%, TOTAL = 51.78% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.204056048 -265.204056048 0.000034 6.837E-09 1 0.0000 2 -265.204056053 -0.000000005 0.000009 1.561E-09 1 0.0000 3 -265.204056054 -0.000000001 0.000007 2.600E-09 1 0.0000 4 -265.204056055 -0.000000001 0.000002 4.512E-10 1 0.0000 5 -265.204056055 0.000000000 0.000002 3.297E-10 1 0.0000 6 -265.204056055 0.000000000 0.000001 2.729E-11 1 0.0000 7 -265.204056055 0.000000000 0.000000 9.357E-12 1 0.0000 8 -265.204056055 0.000000000 0.000000 4.526E-12 1 0.0000 9 -265.204056055 0.000000000 0.000000 8.830E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.2040560547 AFTER 9 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 8.91 , TOTAL = 2825.6 SECONDS ( 47.1 MIN) WALL CLOCK TIME: STEP = 17.71 , TOTAL = 5458.0 SECONDS ( 91.0 MIN) CPU UTILIZATION: STEP = 50.31%, TOTAL = 51.77% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.28 , TOTAL = 2825.9 SECONDS ( 47.1 MIN) WALL CLOCK TIME: STEP = 0.28 , TOTAL = 5458.3 SECONDS ( 91.0 MIN) CPU UTILIZATION: STEP = 98.37%, TOTAL = 51.77% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.30 , TOTAL = 2826.2 SECONDS ( 47.1 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 5458.6 SECONDS ( 91.0 MIN) CPU UTILIZATION: STEP = 103.77%, TOTAL = 51.78% Norm(a2) = 0.1563468732 Norm(b2) = 0.1169654835 Norm(a1) = 0.1607135887 Norm(b1) = 0.1216629267 Alpha(a2,b2) = 0.9921519653 Alpha(a1,b1) = 0.9907601212 Alpha(a1,a2) = 0.9988994290 Alpha(b1,b2) = 0.9982500444 Alpha(a1,b2) = 0.9918426592 Alpha(a2,b1) = 0.9889793646 Lambda 1 = 21.7508408267 Lambda 2 = 4.8102241684 Lambda sc = 4.1284478219 Lambda = 3.0000000000 DELTA ENERGY IS 0.034694830452 NSERCH= 50 ENERGY= -265.1877630 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 HYDROGEN 1.0 0.0169203 -0.0082311 0.0000000 2 OXYGEN 8.0 -0.0230966 0.0031911 0.0000000 3 CARBON 6.0 0.0166800 0.0249234 0.0000000 4 CARBON 6.0 -0.0044083 -0.0191680 0.0000000 5 CARBON 6.0 -0.0031600 -0.0188948 0.0000000 6 OXYGEN 8.0 0.0079686 0.0109721 0.0000000 7 HYDROGEN 1.0 -0.0018843 -0.0023010 0.0000000 8 HYDROGEN 1.0 -0.0036903 0.0081736 0.0000000 9 HYDROGEN 1.0 -0.0053295 0.0013347 0.0000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 SYM.CRD. 2.5219152 0.0189528 2 SYM.CRD. 0.1071882 -0.0084017 3 SYM.CRD. 0.6463450 -0.0028043 4 SYM.CRD. 0.2752564 0.0088790 5 SYM.CRD. -3.1298225 0.0013737 6 SYM.CRD. -1.4605633 0.0049846 7 SYM.CRD. 0.0000000 0.0000000 8 SYM.CRD. 0.0000000 0.0000000 9 SYM.CRD. -0.9419506 0.0019028 10 SYM.CRD. -0.3075801 -0.0170283 11 SYM.CRD. 0.0000000 0.0000000 12 SYM.CRD. -0.3191473 0.0062657 13 SYM.CRD. 0.3629473 0.0168931 14 SYM.CRD. 0.0543387 -0.0075700 15 SYM.CRD. -0.1421629 0.0082820 16 SYM.CRD. 0.1187678 0.0104361 17 SYM.CRD. 0.5201955 -0.0094023 18 SYM.CRD. 0.0000000 0.0000000 19 SYM.CRD. 0.7263458 -0.0057398 20 SYM.CRD. 0.0000000 0.0000000 21 SYM.CRD. 0.0000000 0.0000000 MAXIMUM GRADIENT = 0.0189528 RMS GRADIENT = 0.0085010 HESSIAN UPDATED USING THE BFGS FORMULA RADIUS OF STEP TAKEN= 0.09007 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00024649 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 5 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 6 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00636259 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.10303036 TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.19 , TOTAL = 2826.4 SECONDS ( 47.1 MIN) WALL CLOCK TIME: STEP = 0.19 , TOTAL = 5458.8 SECONDS ( 91.0 MIN) CPU UTILIZATION: STEP = 98.67%, TOTAL = 51.78% NSERCH= 51 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -0.7943787666 -0.2035764031 0.0000000000 OXYGEN 8.0 0.7054761492 -0.4060086298 0.0000000000 CARBON 6.0 1.0966637539 -1.5859484357 0.0000000000 CARBON 6.0 0.2042041363 -2.6692522331 0.0000000000 CARBON 6.0 -2.2157847917 -1.4062841022 0.0000000000 OXYGEN 8.0 -1.8158972221 -0.1796266551 0.0000000000 HYDROGEN 1.0 2.1556380412 -1.8287551149 0.0000000000 HYDROGEN 1.0 -3.2545463470 -1.6956348324 0.0000000000 HYDROGEN 1.0 0.1452949321 -3.7322343541 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -0.7943787666 -0.2035764031 0.0000000000 OXYGEN 8.0 0.7054761492 -0.4060086298 0.0000000000 CARBON 6.0 1.0966637539 -1.5859484357 0.0000000000 CARBON 6.0 0.2042041363 -2.6692522331 0.0000000000 CARBON 6.0 -2.2157847917 -1.4062841022 0.0000000000 OXYGEN 8.0 -1.8158972221 -0.1796266551 0.0000000000 HYDROGEN 1.0 2.1556380412 -1.8287551149 0.0000000000 HYDROGEN 1.0 -3.2545463470 -1.6956348324 0.0000000000 HYDROGEN 1.0 0.1452949321 -3.7322343541 0.0000000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 1 2 2.8600137 1.5134542 2 STRETCH 1 6 1.9309204 1.0217992 3 STRETCH 2 3 2.3491093 1.2430952 4 STRETCH 3 4 2.6523779 1.4035780 5 STRETCH 3 7 2.0530998 1.0864537 6 STRETCH 4 5 5.1584448 2.7297317 7 STRETCH 4 9 2.0118272 1.0646132 8 STRETCH 5 6 2.4381117 1.2901932 9 STRETCH 5 8 2.0377078 1.0783086 10 BEND 1 2 3 2.0250818 116.0286420 11 BEND 1 6 5 1.8624894 106.7127846 12 BEND 2 1 6 3.0308764 173.6564275 13 BEND 2 3 4 2.1323601 122.1752315 14 BEND 2 3 7 2.1163136 121.2558399 15 BEND 3 4 5 1.7788947 101.9231587 16 BEND 3 4 9 2.5078506 143.6892528 17 BEND 4 3 7 2.0345116 116.5689286 18 BEND 4 5 6 1.7366682 99.5037558 19 BEND 4 5 8 2.3889198 136.8750244 20 BEND 5 4 9 1.9964400 114.3875886 21 BEND 6 5 8 2.1575973 123.6212198 22 TORSION 1 2 3 4 0.0000000 0.0000000 23 TORSION 1 6 5 4 0.0000000 0.0000000 24 TORSION 2 1 6 5 0.0000000 0.0000000 25 TORSION 2 3 4 5 0.0000000 0.0000000 26 TORSION 3 2 1 6 0.0000000 0.0000000 27 TORSION 3 4 5 6 0.0000000 0.0000000 28 TORSION 7 3 4 9 0.0000000 0.0000000 29 TORSION 8 5 4 9 0.0000000 0.0000000 30 PLA.BEND 1 2 3 7 0.0000000 0.0000000 31 PLA.BEND 1 6 5 8 0.0000000 0.0000000 32 PLA.BEND 2 3 4 9 0.0000000 0.0000000 33 PLA.BEND 3 4 5 8 0.0000000 0.0000000 34 PLA.BEND 5 4 3 7 0.0000000 0.0000000 35 PLA.BEND 6 5 4 9 0.0000000 0.0000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ HYDROGEN OXYGEN CARBON CARBON 1 HYDROGEN 0.0000000 1.5134542 * 2.3424334 * 2.6602115 * 2 OXYGEN 1.5134542 * 0.0000000 1.2430952 * 2.3180909 * 3 CARBON 2.3424334 * 1.2430952 * 0.0000000 1.4035780 * 4 CARBON 2.6602115 * 2.3180909 * 1.4035780 * 0.0000000 5 CARBON 1.8619616 * 3.0877689 3.3173174 2.7297317 * 6 OXYGEN 1.0217992 * 2.5315158 * 3.2343086 3.2060950 7 HYDROGEN 3.3680566 2.0315455 * 1.0864537 * 2.1247423 * 8 HYDROGEN 2.8772666 * 4.1647225 4.3525924 3.5931721 9 HYDROGEN 3.6516316 3.3730669 2.3476895 * 1.0646132 * CARBON OXYGEN HYDROGEN HYDROGEN 1 HYDROGEN 1.8619616 * 1.0217992 * 3.3680566 2.8772666 * 2 OXYGEN 3.0877689 2.5315158 * 2.0315455 * 4.1647225 3 CARBON 3.3173174 3.2343086 1.0864537 * 4.3525924 4 CARBON 2.7297317 * 3.2060950 2.1247423 * 3.5931721 5 CARBON 0.0000000 1.2901932 * 4.3917900 1.0783086 * 6 OXYGEN 1.2901932 * 0.0000000 4.3003159 2.0899742 * 7 HYDROGEN 4.3917900 4.3003159 0.0000000 5.4118219 8 HYDROGEN 1.0783086 * 2.0899742 * 5.4118219 0.0000000 9 HYDROGEN 3.3143238 4.0579916 2.7685217 * 3.9631627 HYDROGEN 1 HYDROGEN 3.6516316 2 OXYGEN 3.3730669 3 CARBON 2.3476895 * 4 CARBON 1.0646132 * 5 CARBON 3.3143238 6 OXYGEN 4.0579916 7 HYDROGEN 2.7685217 * 8 HYDROGEN 3.9631627 9 HYDROGEN 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.22 , TOTAL = 2826.6 SECONDS ( 47.1 MIN) WALL CLOCK TIME: STEP = 0.22 , TOTAL = 5459.0 SECONDS ( 91.0 MIN) CPU UTILIZATION: STEP = 98.88%, TOTAL = 51.78% CONDITION NUMBER OF OVERLAP MATRIX IS: 2.92506349E+00 ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.49 , TOTAL = 2827.1 SECONDS ( 47.1 MIN) WALL CLOCK TIME: STEP = 0.48 , TOTAL = 5459.5 SECONDS ( 91.0 MIN) CPU UTILIZATION: STEP = 101.70%, TOTAL = 51.78% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.199487722 -265.199487722 0.008243 1.270E-04 1 0.0000 2 -265.199937466 -0.000449743 0.002542 4.021E-05 1 0.0000 3 -265.199984287 -0.000046821 0.000458 4.033E-06 1 0.0000 4 -265.199986275 -0.000001988 0.000340 2.569E-06 1 0.0000 5 -265.199987192 -0.000000917 0.000175 1.441E-06 1 0.0000 6 -265.199987470 -0.000000278 0.000055 3.652E-07 1 0.0000 7 -265.199987538 -0.000000068 0.000034 1.714E-07 1 0.0000 8 -265.199987554 -0.000000017 0.000011 3.089E-08 1 0.0000 9 -265.199987557 -0.000000002 0.000007 7.417E-09 1 0.0000 10 -265.199987557 0.000000000 0.000003 8.539E-10 1 0.0000 11 -265.199987557 0.000000000 0.000001 4.651E-10 1 0.0000 12 -265.199987557 0.000000000 0.000000 1.951E-10 1 0.0000 13 -265.199987557 0.000000000 0.000000 5.657E-11 1 0.0000 14 -265.199987557 0.000000000 0.000000 1.807E-11 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1999875572 AFTER 14 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 12.64 , TOTAL = 2839.7 SECONDS ( 47.3 MIN) WALL CLOCK TIME: STEP = 27.05 , TOTAL = 5486.5 SECONDS ( 91.4 MIN) CPU UTILIZATION: STEP = 46.73%, TOTAL = 51.76% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.17 , TOTAL = 2839.9 SECONDS ( 47.3 MIN) WALL CLOCK TIME: STEP = 0.34 , TOTAL = 5486.8 SECONDS ( 91.4 MIN) CPU UTILIZATION: STEP = 49.76%, TOTAL = 51.76% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.17 , TOTAL = 2840.1 SECONDS ( 47.3 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 5487.1 SECONDS ( 91.5 MIN) CPU UTILIZATION: STEP = 58.19%, TOTAL = 51.76% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.200066021 -265.200066021 0.000043 7.452E-09 1 0.0000 2 -265.200066028 -0.000000007 0.000013 3.953E-09 1 0.0000 3 -265.200066031 -0.000000002 0.000009 3.141E-09 1 0.0000 4 -265.200066032 -0.000000001 0.000003 2.367E-10 1 0.0000 5 -265.200066032 0.000000000 0.000002 2.943E-10 1 0.0000 6 -265.200066032 0.000000000 0.000001 8.062E-11 1 0.0000 7 -265.200066032 0.000000000 0.000000 3.426E-11 1 0.0000 8 -265.200066032 0.000000000 0.000000 1.332E-11 1 0.0000 9 -265.200066032 0.000000000 0.000000 2.707E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.2000660318 AFTER 9 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 9.05 , TOTAL = 2849.1 SECONDS ( 47.5 MIN) WALL CLOCK TIME: STEP = 17.44 , TOTAL = 5504.6 SECONDS ( 91.7 MIN) CPU UTILIZATION: STEP = 51.89%, TOTAL = 51.76% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.10 , TOTAL = 2849.2 SECONDS ( 47.5 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 5504.9 SECONDS ( 91.7 MIN) CPU UTILIZATION: STEP = 34.77%, TOTAL = 51.76% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.10 , TOTAL = 2849.3 SECONDS ( 47.5 MIN) WALL CLOCK TIME: STEP = 0.28 , TOTAL = 5505.1 SECONDS ( 91.8 MIN) CPU UTILIZATION: STEP = 35.70%, TOTAL = 51.76% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.200144400 -265.200144400 0.000043 7.550E-09 1 0.0000 2 -265.200144407 -0.000000007 0.000013 4.113E-09 1 0.0000 3 -265.200144409 -0.000000002 0.000009 3.289E-09 1 0.0000 4 -265.200144410 -0.000000001 0.000003 2.425E-10 1 0.0000 5 -265.200144410 0.000000000 0.000003 3.034E-10 1 0.0000 6 -265.200144410 0.000000000 0.000001 8.476E-11 1 0.0000 7 -265.200144410 0.000000000 0.000000 3.605E-11 1 0.0000 8 -265.200144410 0.000000000 0.000000 1.384E-11 1 0.0000 9 -265.200144410 0.000000000 0.000000 2.801E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.2001444103 AFTER 9 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 8.81 , TOTAL = 2858.1 SECONDS ( 47.6 MIN) WALL CLOCK TIME: STEP = 18.85 , TOTAL = 5524.0 SECONDS ( 92.1 MIN) CPU UTILIZATION: STEP = 46.75%, TOTAL = 51.74% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.29 , TOTAL = 2858.4 SECONDS ( 47.6 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 5524.3 SECONDS ( 92.1 MIN) CPU UTILIZATION: STEP = 100.82%, TOTAL = 51.74% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.29 , TOTAL = 2858.7 SECONDS ( 47.6 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 5524.6 SECONDS ( 92.1 MIN) CPU UTILIZATION: STEP = 100.67%, TOTAL = 51.75% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.199933779 -265.199933779 0.000121 4.233E-08 1 0.0000 2 -265.199933832 -0.000000053 0.000035 1.734E-08 1 0.0000 3 -265.199933849 -0.000000016 0.000025 2.216E-08 1 0.0000 4 -265.199933857 -0.000000008 0.000009 1.793E-09 1 0.0000 5 -265.199933858 -0.000000001 0.000007 2.385E-09 1 0.0000 6 -265.199933858 0.000000000 0.000002 5.377E-10 1 0.0000 7 -265.199933858 0.000000000 0.000001 2.024E-10 1 0.0000 8 -265.199933858 0.000000000 0.000000 8.279E-11 1 0.0000 9 -265.199933858 0.000000000 0.000000 1.431E-11 1 0.0000 10 -265.199933858 0.000000000 0.000000 2.719E-12 1 0.0000 11 -265.199933858 0.000000000 0.000000 1.298E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1999338582 AFTER 11 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 12.26 , TOTAL = 2871.0 SECONDS ( 47.8 MIN) WALL CLOCK TIME: STEP = 22.20 , TOTAL = 5546.8 SECONDS ( 92.4 MIN) CPU UTILIZATION: STEP = 55.24%, TOTAL = 51.76% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.28 , TOTAL = 2871.3 SECONDS ( 47.9 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 5547.0 SECONDS ( 92.5 MIN) CPU UTILIZATION: STEP = 97.67%, TOTAL = 51.76% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.31 , TOTAL = 2871.6 SECONDS ( 47.9 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 5547.3 SECONDS ( 92.5 MIN) CPU UTILIZATION: STEP = 107.62%, TOTAL = 51.76% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.199880086 -265.199880086 0.000036 6.852E-09 1 0.0000 2 -265.199880091 -0.000000005 0.000009 1.529E-09 1 0.0000 3 -265.199880092 -0.000000001 0.000007 2.606E-09 1 0.0000 4 -265.199880093 -0.000000001 0.000002 4.520E-10 1 0.0000 5 -265.199880093 0.000000000 0.000002 3.423E-10 1 0.0000 6 -265.199880093 0.000000000 0.000001 2.768E-11 1 0.0000 7 -265.199880093 0.000000000 0.000000 8.955E-12 1 0.0000 8 -265.199880093 0.000000000 0.000000 4.904E-12 1 0.0000 9 -265.199880093 0.000000000 0.000000 8.959E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1998800930 AFTER 9 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 10.91 , TOTAL = 2882.5 SECONDS ( 48.0 MIN) WALL CLOCK TIME: STEP = 17.59 , TOTAL = 5564.9 SECONDS ( 92.7 MIN) CPU UTILIZATION: STEP = 62.04%, TOTAL = 51.80% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.29 , TOTAL = 2882.8 SECONDS ( 48.0 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 5565.2 SECONDS ( 92.8 MIN) CPU UTILIZATION: STEP = 101.17%, TOTAL = 51.80% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.30 , TOTAL = 2883.1 SECONDS ( 48.1 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 5565.5 SECONDS ( 92.8 MIN) CPU UTILIZATION: STEP = 104.13%, TOTAL = 51.80% Norm(a2) = 0.1505592007 Norm(b2) = 0.1141975597 Norm(a1) = 0.1563468732 Norm(b1) = 0.1169654835 Alpha(a2,b2) = 0.9929484886 Alpha(a1,b1) = 0.9921519653 Alpha(a1,a2) = 0.9986638388 Alpha(b1,b2) = 0.9986068378 Alpha(a1,b2) = 0.9930919485 Alpha(a2,b1) = 0.9894226070 Lambda 1 = 24.1948432754 Lambda 2 = 5.1743219871 Lambda sc = 4.3053870176 Lambda = 3.0000000000 DELTA ENERGY IS 0.033142946201 NSERCH= 51 ENERGY= -265.1886846 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 HYDROGEN 1.0 0.0179667 -0.0081995 0.0000000 2 OXYGEN 8.0 -0.0232691 0.0023879 0.0000000 3 CARBON 6.0 0.0181125 0.0224055 0.0000000 4 CARBON 6.0 -0.0057501 -0.0181234 0.0000000 5 CARBON 6.0 -0.0090678 -0.0143693 0.0000000 6 OXYGEN 8.0 0.0091760 0.0107490 0.0000000 7 HYDROGEN 1.0 -0.0013893 -0.0009708 0.0000000 8 HYDROGEN 1.0 -0.0022916 0.0050670 0.0000000 9 HYDROGEN 1.0 -0.0034873 0.0010536 0.0000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 SYM.CRD. 2.5317480 0.0184097 2 SYM.CRD. 0.1079025 -0.0075417 3 SYM.CRD. 0.6493730 -0.0005117 4 SYM.CRD. 0.2487975 0.0094601 5 SYM.CRD. -3.1372629 0.0012511 6 SYM.CRD. -1.4813307 0.0004615 7 SYM.CRD. 0.0000000 0.0000000 8 SYM.CRD. 0.0000000 0.0000000 9 SYM.CRD. -0.9384108 0.0025158 10 SYM.CRD. -0.3027799 -0.0152279 11 SYM.CRD. 0.0000000 0.0000000 12 SYM.CRD. -0.3344334 0.0083582 13 SYM.CRD. 0.3592171 0.0160510 14 SYM.CRD. 0.0488947 -0.0070354 15 SYM.CRD. -0.1566204 0.0052101 16 SYM.CRD. 0.1232024 0.0130914 17 SYM.CRD. 0.5192135 -0.0080802 18 SYM.CRD. 0.0000000 0.0000000 19 SYM.CRD. 0.7472307 -0.0054677 20 SYM.CRD. 0.0000000 0.0000000 21 SYM.CRD. 0.0000000 0.0000000 MAXIMUM GRADIENT = 0.0184097 RMS GRADIENT = 0.0081540 HESSIAN UPDATED USING THE BFGS FORMULA RADIUS OF STEP TAKEN= 0.08635 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00024133 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 5 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 6 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 7 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 8 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 9 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 10 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 11 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 12 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 13 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 14 IS 0.00000004 THE ROOT MEAN SQUARE ERROR IN ITERATION 15 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 16 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 17 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 18 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 19 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 20 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 21 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 22 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 23 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 24 IS 0.00000004 THE ROOT MEAN SQUARE ERROR IN ITERATION 25 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 26 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 27 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 28 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 29 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 30 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 31 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 32 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 33 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 34 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 35 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 36 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 37 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 38 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 39 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 40 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 41 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 42 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 43 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 44 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 45 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 46 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 47 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 48 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 49 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 50 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 51 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 52 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 53 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 54 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 55 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 56 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 57 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 58 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 59 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 60 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 61 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 62 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 63 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 64 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 65 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 66 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 67 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 68 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 69 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 70 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 71 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 72 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 73 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 74 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 75 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 76 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 77 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 78 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 79 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 80 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 81 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 82 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 83 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 84 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 85 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 86 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 87 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 88 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 89 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 90 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 91 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 92 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 93 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 94 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 95 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 96 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 97 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 98 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 99 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 100 IS 0.00000003 WARNING! THE CONVERSION FROM INTERNALS TO CARTESIANS DID NOT CONVERGE IN 100 ITERATIONS. MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00625534 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.11263445 TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 3.86 , TOTAL = 2886.9 SECONDS ( 48.1 MIN) WALL CLOCK TIME: STEP = 3.86 , TOTAL = 5569.4 SECONDS ( 92.8 MIN) CPU UTILIZATION: STEP = 99.91%, TOTAL = 51.84% NSERCH= 52 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -0.8129734842 -0.1862465673 0.0000000000 OXYGEN 8.0 0.6910564007 -0.4189100312 0.0000000000 CARBON 6.0 1.1037525334 -1.5918761877 0.0000000000 CARBON 6.0 0.2297414605 -2.6832912425 0.0000000000 CARBON 6.0 -2.2103245647 -1.3951782211 0.0000000000 OXYGEN 8.0 -1.8321154635 -0.1604709039 0.0000000000 HYDROGEN 1.0 2.1675764262 -1.8121724726 0.0000000000 HYDROGEN 1.0 -3.2419938706 -1.7090670862 0.0000000000 HYDROGEN 1.0 0.1721583684 -3.7464706346 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -0.8129734842 -0.1862465673 0.0000000000 OXYGEN 8.0 0.6910564007 -0.4189100312 0.0000000000 CARBON 6.0 1.1037525334 -1.5918761877 0.0000000000 CARBON 6.0 0.2297414605 -2.6832912425 0.0000000000 CARBON 6.0 -2.2103245647 -1.3951782211 0.0000000000 OXYGEN 8.0 -1.8321154635 -0.1604709039 0.0000000000 HYDROGEN 1.0 2.1675764262 -1.8121724726 0.0000000000 HYDROGEN 1.0 -3.2419938706 -1.7090670862 0.0000000000 HYDROGEN 1.0 0.1721583684 -3.7464706346 0.0000000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 1 2 2.8760103 1.5219192 2 STRETCH 1 6 1.9265149 1.0194679 3 STRETCH 2 3 2.3497796 1.2434499 4 STRETCH 3 4 2.6422952 1.3982425 5 STRETCH 3 7 2.0529868 1.0863939 6 STRETCH 4 5 5.2141226 2.7591951 7 STRETCH 4 9 2.0120624 1.0647376 8 STRETCH 5 6 2.4402680 1.2913343 9 STRETCH 5 8 2.0378115 1.0783635 10 BEND 1 2 3 2.0625860 118.1774755 11 BEND 1 6 5 1.8427502 105.5818114 12 BEND 2 1 6 3.0134019 172.6552130 13 BEND 2 3 4 2.1280479 121.9281656 14 BEND 2 3 7 2.1133028 121.0833285 15 BEND 3 4 5 1.7603098 100.8583221 16 BEND 3 4 9 2.5204692 144.4122451 17 BEND 4 3 7 2.0418346 116.9885059 18 BEND 4 5 6 1.7592746 100.7990124 19 BEND 4 5 8 2.3605199 135.2478270 20 BEND 5 4 9 2.0024064 114.7294328 21 BEND 6 5 8 2.1633908 123.9531606 22 TORSION 1 2 3 4 0.0000000 0.0000000 23 TORSION 1 6 5 4 0.0000000 0.0000000 24 TORSION 2 1 6 5 0.0000000 0.0000000 25 TORSION 2 3 4 5 0.0000000 0.0000000 26 TORSION 3 2 1 6 0.0000000 0.0000000 27 TORSION 3 4 5 6 0.0000000 0.0000000 28 TORSION 7 3 4 9 0.0000000 0.0000000 29 TORSION 8 5 4 9 0.0000000 0.0000012 30 PLA.BEND 1 2 3 7 0.0000000 0.0000000 31 PLA.BEND 1 6 5 8 0.0000000 0.0000000 32 PLA.BEND 2 3 4 9 0.0000000 0.0000000 33 PLA.BEND 3 4 5 8 0.0000000 0.0000000 34 PLA.BEND 5 4 3 7 0.0000000 0.0000000 35 PLA.BEND 6 5 4 9 0.0000000 0.0000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ HYDROGEN OXYGEN CARBON CARBON 1 HYDROGEN 0.0000000 1.5219192 * 2.3768957 * 2.7060093 * 2 OXYGEN 1.5219192 * 0.0000000 1.2434499 * 2.3108946 * 3 CARBON 2.3768957 * 1.2434499 * 0.0000000 1.3982425 * 4 CARBON 2.7060093 * 2.3108946 * 1.3982425 * 0.0000000 5 CARBON 1.8477299 * 3.0612271 3.3199092 2.7591951 * 6 OXYGEN 1.0194679 * 2.5363728 * 3.2662275 3.2582014 7 HYDROGEN 3.3951897 2.0300965 * 1.0863939 * 2.1246299 * 8 HYDROGEN 2.8669012 * 4.1392499 4.3473262 3.6058368 9 HYDROGEN 3.6940060 3.3677759 2.3473698 * 1.0647376 * CARBON OXYGEN HYDROGEN HYDROGEN 1 HYDROGEN 1.8477299 * 1.0194679 * 3.3951897 2.8669012 * 2 OXYGEN 3.0612271 2.5363728 * 2.0300965 * 4.1392499 3 CARBON 3.3199092 3.2662275 1.0863939 * 4.3473262 4 CARBON 2.7591951 * 3.2582014 2.1246299 * 3.6058368 5 CARBON 0.0000000 1.2913343 * 4.3977155 1.0783635 * 6 OXYGEN 1.2913343 * 0.0000000 4.3273148 2.0942558 * 7 HYDROGEN 4.3977155 4.3273148 0.0000000 5.4105528 8 HYDROGEN 1.0783635 * 2.0942558 * 5.4105528 0.0000000 9 HYDROGEN 3.3473573 4.1081027 2.7790651 * 3.9758582 HYDROGEN 1 HYDROGEN 3.6940060 2 OXYGEN 3.3677759 3 CARBON 2.3473698 * 4 CARBON 1.0647376 * 5 CARBON 3.3473573 6 OXYGEN 4.1081027 7 HYDROGEN 2.7790651 * 8 HYDROGEN 3.9758582 9 HYDROGEN 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.20 , TOTAL = 2887.1 SECONDS ( 48.1 MIN) WALL CLOCK TIME: STEP = 0.21 , TOTAL = 5569.6 SECONDS ( 92.8 MIN) CPU UTILIZATION: STEP = 95.86%, TOTAL = 51.84% CONDITION NUMBER OF OVERLAP MATRIX IS: 2.93250016E+00 ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.47 , TOTAL = 2887.6 SECONDS ( 48.1 MIN) WALL CLOCK TIME: STEP = 0.46 , TOTAL = 5570.0 SECONDS ( 92.8 MIN) CPU UTILIZATION: STEP = 101.54%, TOTAL = 51.84% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.195490862 -265.195490862 0.008257 1.246E-04 1 0.0000 2 -265.195931152 -0.000440290 0.002542 4.172E-05 1 0.0000 3 -265.195977886 -0.000046734 0.000590 4.972E-06 1 0.0000 4 -265.195980462 -0.000002576 0.000463 2.778E-06 1 0.0000 5 -265.195981811 -0.000001349 0.000242 2.993E-06 1 0.0000 6 -265.195982320 -0.000000508 0.000063 4.400E-07 1 0.0000 7 -265.195982396 -0.000000077 0.000041 2.466E-07 1 0.0000 8 -265.195982416 -0.000000020 0.000013 2.854E-08 1 0.0000 9 -265.195982418 -0.000000002 0.000009 5.985E-09 1 0.0000 10 -265.195982419 -0.000000001 0.000003 2.035E-09 1 0.0000 11 -265.195982419 0.000000000 0.000001 1.075E-09 1 0.0000 12 -265.195982419 0.000000000 0.000000 2.648E-10 1 0.0000 13 -265.195982419 0.000000000 0.000000 8.047E-11 1 0.0000 14 -265.195982419 0.000000000 0.000000 1.833E-11 1 0.0000 15 -265.195982419 0.000000000 0.000000 3.681E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1959824189 AFTER 15 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 15.98 , TOTAL = 2903.6 SECONDS ( 48.4 MIN) WALL CLOCK TIME: STEP = 30.66 , TOTAL = 5600.7 SECONDS ( 93.3 MIN) CPU UTILIZATION: STEP = 52.13%, TOTAL = 51.84% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.14 , TOTAL = 2903.7 SECONDS ( 48.4 MIN) WALL CLOCK TIME: STEP = 0.28 , TOTAL = 5601.0 SECONDS ( 93.3 MIN) CPU UTILIZATION: STEP = 49.21%, TOTAL = 51.84% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.16 , TOTAL = 2903.9 SECONDS ( 48.4 MIN) WALL CLOCK TIME: STEP = 0.28 , TOTAL = 5601.3 SECONDS ( 93.4 MIN) CPU UTILIZATION: STEP = 56.53%, TOTAL = 51.84% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.196060768 -265.196060768 0.000044 7.729E-09 1 0.0000 2 -265.196060775 -0.000000007 0.000013 4.042E-09 1 0.0000 3 -265.196060777 -0.000000002 0.000009 3.399E-09 1 0.0000 4 -265.196060778 -0.000000001 0.000003 2.359E-10 1 0.0000 5 -265.196060778 0.000000000 0.000003 3.092E-10 1 0.0000 6 -265.196060778 0.000000000 0.000001 8.098E-11 1 0.0000 7 -265.196060778 0.000000000 0.000000 3.515E-11 1 0.0000 8 -265.196060778 0.000000000 0.000000 1.346E-11 1 0.0000 9 -265.196060778 0.000000000 0.000000 2.682E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1960607785 AFTER 9 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 8.29 , TOTAL = 2912.2 SECONDS ( 48.5 MIN) WALL CLOCK TIME: STEP = 17.33 , TOTAL = 5618.6 SECONDS ( 93.6 MIN) CPU UTILIZATION: STEP = 47.85%, TOTAL = 51.83% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.29 , TOTAL = 2912.5 SECONDS ( 48.5 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 5618.9 SECONDS ( 93.6 MIN) CPU UTILIZATION: STEP = 100.57%, TOTAL = 51.83% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.30 , TOTAL = 2912.8 SECONDS ( 48.5 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 5619.2 SECONDS ( 93.7 MIN) CPU UTILIZATION: STEP = 104.15%, TOTAL = 51.84% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.196139032 -265.196139032 0.000045 7.750E-09 1 0.0000 2 -265.196139039 -0.000000007 0.000013 4.119E-09 1 0.0000 3 -265.196139042 -0.000000002 0.000009 3.485E-09 1 0.0000 4 -265.196139043 -0.000000001 0.000003 2.467E-10 1 0.0000 5 -265.196139043 0.000000000 0.000003 3.232E-10 1 0.0000 6 -265.196139043 0.000000000 0.000001 8.414E-11 1 0.0000 7 -265.196139043 0.000000000 0.000000 3.655E-11 1 0.0000 8 -265.196139043 0.000000000 0.000000 1.381E-11 1 0.0000 9 -265.196139043 0.000000000 0.000000 2.741E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1961390430 AFTER 9 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 9.01 , TOTAL = 2921.8 SECONDS ( 48.7 MIN) WALL CLOCK TIME: STEP = 17.39 , TOTAL = 5636.6 SECONDS ( 93.9 MIN) CPU UTILIZATION: STEP = 51.80%, TOTAL = 51.84% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.18 , TOTAL = 2921.9 SECONDS ( 48.7 MIN) WALL CLOCK TIME: STEP = 0.35 , TOTAL = 5636.9 SECONDS ( 93.9 MIN) CPU UTILIZATION: STEP = 51.64%, TOTAL = 51.84% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.14 , TOTAL = 2922.1 SECONDS ( 48.7 MIN) WALL CLOCK TIME: STEP = 0.28 , TOTAL = 5637.2 SECONDS ( 94.0 MIN) CPU UTILIZATION: STEP = 50.90%, TOTAL = 51.84% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.195927698 -265.195927698 0.000124 4.350E-08 1 0.0000 2 -265.195927752 -0.000000054 0.000034 1.744E-08 1 0.0000 3 -265.195927769 -0.000000017 0.000025 2.293E-08 1 0.0000 4 -265.195927777 -0.000000009 0.000008 1.796E-09 1 0.0000 5 -265.195927778 -0.000000001 0.000007 2.512E-09 1 0.0000 6 -265.195927779 0.000000000 0.000002 5.100E-10 1 0.0000 7 -265.195927779 0.000000000 0.000001 2.000E-10 1 0.0000 8 -265.195927779 0.000000000 0.000000 8.012E-11 1 0.0000 9 -265.195927779 0.000000000 0.000000 1.414E-11 1 0.0000 10 -265.195927779 0.000000000 0.000000 2.481E-12 1 0.0000 11 -265.195927779 0.000000000 0.000000 1.298E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1959277787 AFTER 11 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 11.63 , TOTAL = 2933.7 SECONDS ( 48.9 MIN) WALL CLOCK TIME: STEP = 21.41 , TOTAL = 5658.6 SECONDS ( 94.3 MIN) CPU UTILIZATION: STEP = 54.32%, TOTAL = 51.85% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.14 , TOTAL = 2933.9 SECONDS ( 48.9 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 5658.9 SECONDS ( 94.3 MIN) CPU UTILIZATION: STEP = 48.71%, TOTAL = 51.85% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.15 , TOTAL = 2934.0 SECONDS ( 48.9 MIN) WALL CLOCK TIME: STEP = 0.26 , TOTAL = 5659.1 SECONDS ( 94.3 MIN) CPU UTILIZATION: STEP = 58.57%, TOTAL = 51.85% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.195873063 -265.195873063 0.000036 6.626E-09 1 0.0000 2 -265.195873068 -0.000000005 0.000008 1.466E-09 1 0.0000 3 -265.195873070 -0.000000001 0.000007 2.460E-09 1 0.0000 4 -265.195873070 -0.000000001 0.000002 4.445E-10 1 0.0000 5 -265.195873070 0.000000000 0.000001 3.306E-10 1 0.0000 6 -265.195873070 0.000000000 0.000001 2.674E-11 1 0.0000 7 -265.195873070 0.000000000 0.000000 7.944E-12 1 0.0000 8 -265.195873070 0.000000000 0.000000 4.510E-12 1 0.0000 9 -265.195873070 0.000000000 0.000000 8.121E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1958730704 AFTER 9 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 8.22 , TOTAL = 2942.2 SECONDS ( 49.0 MIN) WALL CLOCK TIME: STEP = 17.59 , TOTAL = 5676.7 SECONDS ( 94.6 MIN) CPU UTILIZATION: STEP = 46.73%, TOTAL = 51.83% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.14 , TOTAL = 2942.4 SECONDS ( 49.0 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 5677.0 SECONDS ( 94.6 MIN) CPU UTILIZATION: STEP = 48.71%, TOTAL = 51.83% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.15 , TOTAL = 2942.5 SECONDS ( 49.0 MIN) WALL CLOCK TIME: STEP = 0.26 , TOTAL = 5677.3 SECONDS ( 94.6 MIN) CPU UTILIZATION: STEP = 58.57%, TOTAL = 51.83% Norm(a2) = 0.1467536448 Norm(b2) = 0.1109587943 Norm(a1) = 0.1505592007 Norm(b1) = 0.1141975597 Alpha(a2,b2) = 0.9937973096 Alpha(a1,b1) = 0.9929484886 Alpha(a1,a2) = 0.9987644464 Alpha(b1,b2) = 0.9983199957 Alpha(a1,b2) = 0.9937040760 Alpha(a2,b1) = 0.9903706248 Lambda 1 = 24.4374839771 Lambda 2 = 5.0343501600 Lambda sc = 4.0693414414 Lambda = 3.0000000000 DELTA ENERGY IS 0.031735136388 NSERCH= 52 ENERGY= -265.1894526 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 HYDROGEN 1.0 0.0181503 -0.0087248 0.0000000 2 OXYGEN 8.0 -0.0233423 0.0043831 0.0000000 3 CARBON 6.0 0.0140578 0.0187362 0.0000000 4 CARBON 6.0 0.0006088 -0.0166722 0.0000000 5 CARBON 6.0 -0.0072156 -0.0129690 0.0000000 6 OXYGEN 8.0 0.0067666 0.0099797 0.0000000 7 HYDROGEN 1.0 -0.0015564 -0.0013986 0.0000000 8 HYDROGEN 1.0 -0.0028510 0.0055965 0.0000000 9 HYDROGEN 1.0 -0.0046182 0.0010690 0.0000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 SYM.CRD. 2.5402580 0.0170888 2 SYM.CRD. 0.1090623 -0.0063394 3 SYM.CRD. 0.6497003 -0.0016156 4 SYM.CRD. 0.2223387 0.0072305 5 SYM.CRD. -3.1449567 0.0014600 6 SYM.CRD. -1.5007000 0.0019724 7 SYM.CRD. 0.0000000 0.0000000 8 SYM.CRD. 0.0000000 0.0000000 9 SYM.CRD. -0.9338122 0.0023486 10 SYM.CRD. -0.2973667 -0.0157320 11 SYM.CRD. 0.0000000 0.0000000 12 SYM.CRD. -0.3491168 0.0060776 13 SYM.CRD. 0.3547116 0.0155160 14 SYM.CRD. 0.0447795 -0.0090724 15 SYM.CRD. -0.1691351 0.0035836 16 SYM.CRD. 0.1270916 0.0102308 17 SYM.CRD. 0.5164121 -0.0060937 18 SYM.CRD. 0.0000000 0.0000000 19 SYM.CRD. 0.7671504 -0.0038409 20 SYM.CRD. 0.0000000 0.0000000 21 SYM.CRD. 0.0000000 0.0000000 MAXIMUM GRADIENT = 0.0170888 RMS GRADIENT = 0.0074818 HESSIAN UPDATED USING THE BFGS FORMULA RADIUS OF STEP TAKEN= 0.08535 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00026927 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 5 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 6 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 7 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 8 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 9 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 10 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 11 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 12 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 13 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 14 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 15 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 16 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 17 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 18 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 19 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 20 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 21 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 22 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 23 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 24 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 25 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 26 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 27 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 28 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 29 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 30 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 31 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 32 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 33 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 34 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 35 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 36 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 37 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 38 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 39 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 40 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 41 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 42 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 43 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00584377 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.11813118 TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.94 , TOTAL = 2943.5 SECONDS ( 49.1 MIN) WALL CLOCK TIME: STEP = 1.90 , TOTAL = 5679.2 SECONDS ( 94.7 MIN) CPU UTILIZATION: STEP = 49.38%, TOTAL = 51.83% NSERCH= 53 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -0.8312594286 -0.1664055587 0.0000000000 OXYGEN 8.0 0.6766475288 -0.4318862888 0.0000000000 CARBON 6.0 1.1099790353 -1.5976983147 0.0000000000 CARBON 6.0 0.2538219861 -2.6967854434 0.0000000000 CARBON 6.0 -2.2030767966 -1.3841884809 0.0000000000 OXYGEN 8.0 -1.8482228235 -0.1416656697 0.0000000000 HYDROGEN 1.0 2.1782804595 -1.7954357528 0.0000000000 HYDROGEN 1.0 -3.2259557522 -1.7251291730 0.0000000000 HYDROGEN 1.0 0.2008582489 -3.7603530844 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -0.8312594286 -0.1664055587 0.0000000000 OXYGEN 8.0 0.6766475288 -0.4318862888 0.0000000000 CARBON 6.0 1.1099790353 -1.5976983147 0.0000000000 CARBON 6.0 0.2538219861 -2.6967854434 0.0000000000 CARBON 6.0 -2.2030767966 -1.3841884809 0.0000000000 OXYGEN 8.0 -1.8482228235 -0.1416656697 0.0000000000 HYDROGEN 1.0 2.1782804595 -1.7954357528 0.0000000000 HYDROGEN 1.0 -3.2259557522 -1.7251291730 0.0000000000 HYDROGEN 1.0 0.2008582489 -3.7603530844 0.0000000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 1 2 2.8933571 1.5310988 2 STRETCH 1 6 1.9223507 1.0172643 3 STRETCH 2 3 2.3503314 1.2437419 4 STRETCH 3 4 2.6327603 1.3931968 5 STRETCH 3 7 2.0530880 1.0864474 6 STRETCH 4 5 5.2639173 2.7855453 7 STRETCH 4 9 2.0123419 1.0648856 8 STRETCH 5 6 2.4419064 1.2922013 9 STRETCH 5 8 2.0375084 1.0782031 10 BEND 1 2 3 2.1009432 120.3751780 11 BEND 1 6 5 1.8246601 104.5453204 12 BEND 2 1 6 2.9916420 171.4084587 13 BEND 2 3 4 2.1239327 121.6923770 14 BEND 2 3 7 2.1096939 120.8765554 15 BEND 3 4 5 1.7419122 99.8042187 16 BEND 3 4 9 2.5295635 144.9333125 17 BEND 4 3 7 2.0495588 117.4310676 18 BEND 4 5 6 1.7832805 102.1744472 19 BEND 4 5 8 2.3291884 133.4526675 20 BEND 5 4 9 2.0117096 115.2624688 21 BEND 6 5 8 2.1707164 124.3728854 22 TORSION 1 2 3 4 0.0000000 0.0000000 23 TORSION 1 6 5 4 0.0000000 0.0000000 24 TORSION 2 1 6 5 0.0000000 0.0000000 25 TORSION 2 3 4 5 0.0000000 0.0000000 26 TORSION 3 2 1 6 0.0000000 0.0000000 27 TORSION 3 4 5 6 0.0000000 0.0000000 28 TORSION 7 3 4 9 0.0000000 0.0000000 29 TORSION 8 5 4 9 0.0000000 0.0000012 30 PLA.BEND 1 2 3 7 0.0000000 0.0000000 31 PLA.BEND 1 6 5 8 0.0000000 0.0000000 32 PLA.BEND 2 3 4 9 0.0000000 0.0000000 33 PLA.BEND 3 4 5 8 0.0000000 0.0000000 34 PLA.BEND 5 4 3 7 0.0000000 0.0000000 35 PLA.BEND 6 5 4 9 0.0000000 0.0000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ HYDROGEN OXYGEN CARBON CARBON 1 HYDROGEN 0.0000000 1.5310988 * 2.4118470 * 2.7532207 * 2 OXYGEN 1.5310988 * 0.0000000 1.2437419 * 2.3040290 * 3 CARBON 2.4118470 * 1.2437419 * 0.0000000 1.3931968 * 4 CARBON 2.7532207 * 2.3040290 * 1.3931968 * 0.0000000 5 CARBON 1.8343604 * 3.0330993 3.3199285 2.7855453 * 6 OXYGEN 1.0172643 * 2.5414953 * 3.2971183 3.3086598 7 HYDROGEN 3.4221440 2.0283413 * 1.0864474 * 2.1250816 * 8 HYDROGEN 2.8573046 * 4.1113002 4.3378069 3.6128893 9 HYDROGEN 3.7392146 3.3623008 2.3459702 * 1.0648856 * CARBON OXYGEN HYDROGEN HYDROGEN 1 HYDROGEN 1.8343604 * 1.0172643 * 3.4221440 2.8573046 * 2 OXYGEN 3.0330993 2.5414953 * 2.0283413 * 4.1113002 3 CARBON 3.3199285 3.2971183 1.0864474 * 4.3378069 4 CARBON 2.7855453 * 3.3086598 2.1250816 * 3.6128893 5 CARBON 0.0000000 1.2922013 * 4.4006154 1.0782031 * 6 OXYGEN 1.2922013 * 0.0000000 4.3528938 2.0989294 * 7 HYDROGEN 4.4006154 4.3528938 0.0000000 5.4046935 8 HYDROGEN 1.0782031 * 2.0989294 * 5.4046935 0.0000000 9 HYDROGEN 3.3800979 4.1585613 2.7876690 * 3.9856230 HYDROGEN 1 HYDROGEN 3.7392146 2 OXYGEN 3.3623008 3 CARBON 2.3459702 * 4 CARBON 1.0648856 * 5 CARBON 3.3800979 6 OXYGEN 4.1585613 7 HYDROGEN 2.7876690 * 8 HYDROGEN 3.9856230 9 HYDROGEN 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.11 , TOTAL = 2943.6 SECONDS ( 49.1 MIN) WALL CLOCK TIME: STEP = 0.21 , TOTAL = 5679.4 SECONDS ( 94.7 MIN) CPU UTILIZATION: STEP = 52.74%, TOTAL = 51.83% CONDITION NUMBER OF OVERLAP MATRIX IS: 2.93879639E+00 ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.25 , TOTAL = 2943.8 SECONDS ( 49.1 MIN) WALL CLOCK TIME: STEP = 0.49 , TOTAL = 5679.9 SECONDS ( 94.7 MIN) CPU UTILIZATION: STEP = 50.52%, TOTAL = 51.83% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.191687984 -265.191687984 0.008457 1.299E-04 1 0.0000 2 -265.192143305 -0.000455322 0.002610 4.277E-05 1 0.0000 3 -265.192191331 -0.000048025 0.000600 4.783E-06 1 0.0000 4 -265.192193777 -0.000002446 0.000434 1.945E-06 1 0.0000 5 -265.192194964 -0.000001187 0.000227 2.535E-06 1 0.0000 6 -265.192195417 -0.000000453 0.000065 4.372E-07 1 0.0000 7 -265.192195493 -0.000000076 0.000044 2.486E-07 1 0.0000 8 -265.192195515 -0.000000022 0.000014 2.549E-08 1 0.0000 9 -265.192195517 -0.000000002 0.000009 4.432E-09 1 0.0000 10 -265.192195518 -0.000000001 0.000003 1.565E-09 1 0.0000 11 -265.192195518 0.000000000 0.000001 8.384E-10 1 0.0000 12 -265.192195518 0.000000000 0.000000 1.997E-10 1 0.0000 13 -265.192195518 0.000000000 0.000000 6.189E-11 1 0.0000 14 -265.192195518 0.000000000 0.000000 1.698E-11 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1921955179 AFTER 14 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 13.69 , TOTAL = 2957.5 SECONDS ( 49.3 MIN) WALL CLOCK TIME: STEP = 26.94 , TOTAL = 5706.8 SECONDS ( 95.1 MIN) CPU UTILIZATION: STEP = 50.82%, TOTAL = 51.82% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.31 , TOTAL = 2957.8 SECONDS ( 49.3 MIN) WALL CLOCK TIME: STEP = 0.31 , TOTAL = 5707.1 SECONDS ( 95.1 MIN) CPU UTILIZATION: STEP = 99.51%, TOTAL = 51.83% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.29 , TOTAL = 2958.1 SECONDS ( 49.3 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 5707.4 SECONDS ( 95.1 MIN) CPU UTILIZATION: STEP = 101.03%, TOTAL = 51.83% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.192273667 -265.192273667 0.000044 7.552E-09 1 0.0000 2 -265.192273674 -0.000000007 0.000012 3.778E-09 1 0.0000 3 -265.192273677 -0.000000002 0.000009 3.239E-09 1 0.0000 4 -265.192273678 -0.000000001 0.000003 2.244E-10 1 0.0000 5 -265.192273678 0.000000000 0.000002 3.050E-10 1 0.0000 6 -265.192273678 0.000000000 0.000001 7.285E-11 1 0.0000 7 -265.192273678 0.000000000 0.000000 3.156E-11 1 0.0000 8 -265.192273678 0.000000000 0.000000 1.276E-11 1 0.0000 9 -265.192273678 0.000000000 0.000000 2.461E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1922736779 AFTER 9 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 7.88 , TOTAL = 2966.0 SECONDS ( 49.4 MIN) WALL CLOCK TIME: STEP = 16.95 , TOTAL = 5724.4 SECONDS ( 95.4 MIN) CPU UTILIZATION: STEP = 46.49%, TOTAL = 51.81% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.35 , TOTAL = 2966.3 SECONDS ( 49.4 MIN) WALL CLOCK TIME: STEP = 0.35 , TOTAL = 5724.7 SECONDS ( 95.4 MIN) CPU UTILIZATION: STEP = 100.15%, TOTAL = 51.82% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.30 , TOTAL = 2966.6 SECONDS ( 49.4 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 5725.0 SECONDS ( 95.4 MIN) CPU UTILIZATION: STEP = 104.85%, TOTAL = 51.82% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.192351732 -265.192351732 0.000045 7.661E-09 1 0.0000 2 -265.192351739 -0.000000007 0.000013 3.942E-09 1 0.0000 3 -265.192351741 -0.000000002 0.000009 3.409E-09 1 0.0000 4 -265.192351742 -0.000000001 0.000003 2.300E-10 1 0.0000 5 -265.192351743 0.000000000 0.000002 3.159E-10 1 0.0000 6 -265.192351743 0.000000000 0.000001 7.662E-11 1 0.0000 7 -265.192351743 0.000000000 0.000000 3.343E-11 1 0.0000 8 -265.192351743 0.000000000 0.000000 1.324E-11 1 0.0000 9 -265.192351743 0.000000000 0.000000 2.553E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1923517426 AFTER 9 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 9.80 , TOTAL = 2976.4 SECONDS ( 49.6 MIN) WALL CLOCK TIME: STEP = 16.95 , TOTAL = 5741.9 SECONDS ( 95.7 MIN) CPU UTILIZATION: STEP = 57.81%, TOTAL = 51.84% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.34 , TOTAL = 2976.8 SECONDS ( 49.6 MIN) WALL CLOCK TIME: STEP = 0.35 , TOTAL = 5742.3 SECONDS ( 95.7 MIN) CPU UTILIZATION: STEP = 98.18%, TOTAL = 51.84% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.39 , TOTAL = 2977.2 SECONDS ( 49.6 MIN) WALL CLOCK TIME: STEP = 0.38 , TOTAL = 5742.7 SECONDS ( 95.7 MIN) CPU UTILIZATION: STEP = 103.15%, TOTAL = 51.84% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.192139968 -265.192139968 0.000125 4.379E-08 1 0.0000 2 -265.192140021 -0.000000053 0.000032 1.703E-08 1 0.0000 3 -265.192140038 -0.000000017 0.000025 2.269E-08 1 0.0000 4 -265.192140047 -0.000000009 0.000008 1.722E-09 1 0.0000 5 -265.192140048 -0.000000001 0.000006 2.575E-09 1 0.0000 6 -265.192140048 0.000000000 0.000002 4.559E-10 1 0.0000 7 -265.192140048 0.000000000 0.000001 1.843E-10 1 0.0000 8 -265.192140048 0.000000000 0.000000 7.782E-11 1 0.0000 9 -265.192140048 0.000000000 0.000000 1.383E-11 1 0.0000 10 -265.192140048 0.000000000 0.000000 2.372E-12 1 0.0000 11 -265.192140048 0.000000000 0.000000 1.279E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1921400483 AFTER 11 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 10.83 , TOTAL = 2988.0 SECONDS ( 49.8 MIN) WALL CLOCK TIME: STEP = 22.58 , TOTAL = 5765.2 SECONDS ( 96.1 MIN) CPU UTILIZATION: STEP = 47.97%, TOTAL = 51.83% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.28 , TOTAL = 2988.3 SECONDS ( 49.8 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 5765.5 SECONDS ( 96.1 MIN) CPU UTILIZATION: STEP = 97.38%, TOTAL = 51.83% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.27 , TOTAL = 2988.5 SECONDS ( 49.8 MIN) WALL CLOCK TIME: STEP = 0.26 , TOTAL = 5765.8 SECONDS ( 96.1 MIN) CPU UTILIZATION: STEP = 105.85%, TOTAL = 51.83% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.192084503 -265.192084503 0.000037 6.642E-09 1 0.0000 2 -265.192084508 -0.000000005 0.000009 1.453E-09 1 0.0000 3 -265.192084509 -0.000000001 0.000007 2.471E-09 1 0.0000 4 -265.192084510 -0.000000001 0.000002 4.501E-10 1 0.0000 5 -265.192084510 0.000000000 0.000001 3.360E-10 1 0.0000 6 -265.192084510 0.000000000 0.000001 2.784E-11 1 0.0000 7 -265.192084510 0.000000000 0.000000 7.966E-12 1 0.0000 8 -265.192084510 0.000000000 0.000000 4.668E-12 1 0.0000 9 -265.192084510 0.000000000 0.000000 8.225E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1920845098 AFTER 9 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 9.57 , TOTAL = 2998.1 SECONDS ( 50.0 MIN) WALL CLOCK TIME: STEP = 17.08 , TOTAL = 5782.9 SECONDS ( 96.4 MIN) CPU UTILIZATION: STEP = 56.03%, TOTAL = 51.84% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.14 , TOTAL = 2998.3 SECONDS ( 50.0 MIN) WALL CLOCK TIME: STEP = 0.28 , TOTAL = 5783.1 SECONDS ( 96.4 MIN) CPU UTILIZATION: STEP = 50.09%, TOTAL = 51.84% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.15 , TOTAL = 2998.4 SECONDS ( 50.0 MIN) WALL CLOCK TIME: STEP = 0.26 , TOTAL = 5783.4 SECONDS ( 96.4 MIN) CPU UTILIZATION: STEP = 58.57%, TOTAL = 51.85% Norm(a2) = 0.1425965154 Norm(b2) = 0.1091211500 Norm(a1) = 0.1467536448 Norm(b1) = 0.1109587943 Alpha(a2,b2) = 0.9945010059 Alpha(a1,b1) = 0.9937973096 Alpha(a1,a2) = 0.9985282187 Alpha(b1,b2) = 0.9985163580 Alpha(a1,b2) = 0.9946357359 Alpha(a2,b1) = 0.9908587204 Lambda 1 = 26.6905255951 Lambda 2 = 4.8570982218 Lambda sc = 3.8896158140 Lambda = 3.0000000000 DELTA ENERGY IS 0.030363836493 NSERCH= 53 ENERGY= -265.1901994 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 HYDROGEN 1.0 0.0189976 -0.0085127 0.0000000 2 OXYGEN 8.0 -0.0232718 0.0036730 0.0000000 3 CARBON 6.0 0.0150174 0.0166725 0.0000000 4 CARBON 6.0 -0.0011032 -0.0157463 0.0000000 5 CARBON 6.0 -0.0123720 -0.0088073 0.0000000 6 OXYGEN 8.0 0.0080027 0.0094473 0.0000000 7 HYDROGEN 1.0 -0.0011200 -0.0002178 0.0000000 8 HYDROGEN 1.0 -0.0013052 0.0027475 0.0000000 9 HYDROGEN 1.0 -0.0028454 0.0007438 0.0000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 SYM.CRD. 2.5466580 0.0162893 2 SYM.CRD. 0.1101428 -0.0056483 3 SYM.CRD. 0.6486387 -0.0000382 4 SYM.CRD. 0.1958798 0.0078236 5 SYM.CRD. -3.1528034 0.0015005 6 SYM.CRD. -1.5203723 -0.0019892 7 SYM.CRD. 0.0000000 0.0000000 8 SYM.CRD. 0.0000000 0.0000000 9 SYM.CRD. -0.9279898 0.0029922 10 SYM.CRD. -0.2895614 -0.0139549 11 SYM.CRD. 0.0000000 0.0000000 12 SYM.CRD. -0.3622574 0.0082795 13 SYM.CRD. 0.3486285 0.0145330 14 SYM.CRD. 0.0422861 -0.0083718 15 SYM.CRD. -0.1817492 0.0008994 16 SYM.CRD. 0.1307972 0.0124824 17 SYM.CRD. 0.5117727 -0.0051004 18 SYM.CRD. 0.0000000 0.0000000 19 SYM.CRD. 0.7856636 -0.0034583 20 SYM.CRD. 0.0000000 0.0000000 21 SYM.CRD. 0.0000000 0.0000000 MAXIMUM GRADIENT = 0.0162893 RMS GRADIENT = 0.0072794 HESSIAN UPDATED USING THE BFGS FORMULA RADIUS OF STEP TAKEN= 0.08274 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00026461 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 5 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 6 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 7 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 8 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 9 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 10 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 11 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 12 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 13 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 14 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 15 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 16 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 17 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 18 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 19 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 20 IS 0.00000004 THE ROOT MEAN SQUARE ERROR IN ITERATION 21 IS 0.00000004 THE ROOT MEAN SQUARE ERROR IN ITERATION 22 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 23 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 24 IS 0.00000004 THE ROOT MEAN SQUARE ERROR IN ITERATION 25 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 26 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 27 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 28 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 29 IS 0.00000004 THE ROOT MEAN SQUARE ERROR IN ITERATION 30 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 31 IS 0.00000004 THE ROOT MEAN SQUARE ERROR IN ITERATION 32 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 33 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 34 IS 0.00000004 THE ROOT MEAN SQUARE ERROR IN ITERATION 35 IS 0.00000004 THE ROOT MEAN SQUARE ERROR IN ITERATION 36 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 37 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 38 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 39 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 40 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 41 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 42 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 43 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 44 IS 0.00000004 THE ROOT MEAN SQUARE ERROR IN ITERATION 45 IS 0.00000004 THE ROOT MEAN SQUARE ERROR IN ITERATION 46 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 47 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 48 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 49 IS 0.00000004 THE ROOT MEAN SQUARE ERROR IN ITERATION 50 IS 0.00000004 THE ROOT MEAN SQUARE ERROR IN ITERATION 51 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 52 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 53 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 54 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 55 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 56 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 57 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 58 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 59 IS 0.00000004 THE ROOT MEAN SQUARE ERROR IN ITERATION 60 IS 0.00000004 THE ROOT MEAN SQUARE ERROR IN ITERATION 61 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 62 IS 0.00000004 THE ROOT MEAN SQUARE ERROR IN ITERATION 63 IS 0.00000004 THE ROOT MEAN SQUARE ERROR IN ITERATION 64 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 65 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 66 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 67 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 68 IS 0.00000004 THE ROOT MEAN SQUARE ERROR IN ITERATION 69 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 70 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 71 IS 0.00000004 THE ROOT MEAN SQUARE ERROR IN ITERATION 72 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 73 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 74 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 75 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 76 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 77 IS 0.00000004 THE ROOT MEAN SQUARE ERROR IN ITERATION 78 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 79 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 80 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 81 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 82 IS 0.00000004 THE ROOT MEAN SQUARE ERROR IN ITERATION 83 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 84 IS 0.00000004 THE ROOT MEAN SQUARE ERROR IN ITERATION 85 IS 0.00000004 THE ROOT MEAN SQUARE ERROR IN ITERATION 86 IS 0.00000004 THE ROOT MEAN SQUARE ERROR IN ITERATION 87 IS 0.00000004 THE ROOT MEAN SQUARE ERROR IN ITERATION 88 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 89 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 90 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 91 IS 0.00000004 THE ROOT MEAN SQUARE ERROR IN ITERATION 92 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 93 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 94 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 95 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 96 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 97 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 98 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 99 IS 0.00000004 THE ROOT MEAN SQUARE ERROR IN ITERATION 100 IS 0.00000003 WARNING! THE CONVERSION FROM INTERNALS TO CARTESIANS DID NOT CONVERGE IN 100 ITERATIONS. MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00564594 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.12926924 TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 1.99 , TOTAL = 3000.4 SECONDS ( 50.0 MIN) WALL CLOCK TIME: STEP = 4.00 , TOTAL = 5787.4 SECONDS ( 96.5 MIN) CPU UTILIZATION: STEP = 49.74%, TOTAL = 51.84% NSERCH= 54 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -0.8495175832 -0.1449266872 0.0000000000 OXYGEN 8.0 0.6618261677 -0.4446704167 0.0000000000 CARBON 6.0 1.1149220567 -1.6030813369 0.0000000000 CARBON 6.0 0.2767669894 -2.7100463496 0.0000000000 CARBON 6.0 -2.1938802149 -1.3737139936 0.0000000000 OXYGEN 8.0 -1.8636183961 -0.1232641447 0.0000000000 HYDROGEN 1.0 2.1868789611 -1.7798977550 0.0000000000 HYDROGEN 1.0 -3.2078926608 -1.7402323230 0.0000000000 HYDROGEN 1.0 0.2304592831 -3.7741468112 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -0.8495175832 -0.1449266872 0.0000000000 OXYGEN 8.0 0.6618261677 -0.4446704167 0.0000000000 CARBON 6.0 1.1149220567 -1.6030813369 0.0000000000 CARBON 6.0 0.2767669894 -2.7100463496 0.0000000000 CARBON 6.0 -2.1938802149 -1.3737139936 0.0000000000 OXYGEN 8.0 -1.8636183961 -0.1232641447 0.0000000000 HYDROGEN 1.0 2.1868789611 -1.7798977550 0.0000000000 HYDROGEN 1.0 -3.2078926608 -1.7402323230 0.0000000000 HYDROGEN 1.0 0.2304592831 -3.7741468112 0.0000000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 1 2 2.9116540 1.5407810 2 STRETCH 1 6 1.9168098 1.0143322 3 STRETCH 2 3 2.3505728 1.2438697 4 STRETCH 3 4 2.6238459 1.3884795 5 STRETCH 3 7 2.0530772 1.0864417 6 STRETCH 4 5 5.3080387 2.8088933 7 STRETCH 4 9 2.0127615 1.0651076 8 STRETCH 5 6 2.4440358 1.2933281 9 STRETCH 5 8 2.0375391 1.0782193 10 BEND 1 2 3 2.1394264 122.5801030 11 BEND 1 6 5 1.8076563 103.5710774 12 BEND 2 1 6 2.9671621 170.0058680 13 BEND 2 3 4 2.1206803 121.5060293 14 BEND 2 3 7 2.1071131 120.7286898 15 BEND 3 4 5 1.7230502 98.7235026 16 BEND 3 4 9 2.5370125 145.3601076 17 BEND 4 3 7 2.0553919 117.7652810 18 BEND 4 5 6 1.8083953 103.6134197 19 BEND 4 5 8 2.2989339 131.7192090 20 BEND 5 4 9 2.0231227 115.9163897 21 BEND 6 5 8 2.1758561 124.6673713 22 TORSION 1 2 3 4 0.0000000 0.0000000 23 TORSION 1 6 5 4 0.0000000 0.0000009 24 TORSION 2 1 6 5 0.0000001 0.0000049 25 TORSION 2 3 4 5 0.0000000 0.0000000 26 TORSION 3 2 1 6 0.0000001 0.0000046 27 TORSION 3 4 5 6 0.0000000 0.0000000 28 TORSION 7 3 4 9 0.0000000 0.0000000 29 TORSION 8 5 4 9 0.0000000 0.0000000 30 PLA.BEND 1 2 3 7 0.0000000 0.0000000 31 PLA.BEND 1 6 5 8 0.0000000 0.0000000 32 PLA.BEND 2 3 4 9 0.0000000 0.0000000 33 PLA.BEND 3 4 5 8 0.0000000 0.0000000 34 PLA.BEND 5 4 3 7 0.0000000 0.0000000 35 PLA.BEND 6 5 4 9 0.0000000 0.0000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ HYDROGEN OXYGEN CARBON CARBON 1 HYDROGEN 0.0000000 1.5407810 * 2.4464746 * 2.8014917 * 2 OXYGEN 1.5407810 * 0.0000000 1.2438697 * 2.2978683 * 3 CARBON 2.4464746 * 1.2438697 * 0.0000000 1.3884795 * 4 CARBON 2.8014917 * 2.2978683 * 1.3884795 * 0.0000000 5 CARBON 1.8213262 * 3.0030286 3.3167427 2.8088933 * 6 OXYGEN 1.0143322 * 2.5458147 * 3.3258927 3.3574830 7 HYDROGEN 3.4485989 2.0269726 * 1.0864417 * 2.1245480 * 8 HYDROGEN 2.8472677 * 4.0808338 4.3249899 3.6170972 9 HYDROGEN 3.7865009 3.3573040 2.3443122 * 1.0651076 * CARBON OXYGEN HYDROGEN HYDROGEN 1 HYDROGEN 1.8213262 * 1.0143322 * 3.4485989 2.8472677 * 2 OXYGEN 3.0030286 2.5458147 * 2.0269726 * 4.0808338 3 CARBON 3.3167427 3.3258927 1.0864417 * 4.3249899 4 CARBON 2.8088933 * 3.3574830 2.1245480 * 3.6170972 5 CARBON 0.0000000 1.2933281 * 4.3995495 1.0782193 * 6 OXYGEN 1.2933281 * 0.0000000 4.3761814 2.1027742 * 7 HYDROGEN 4.3995495 4.3761814 0.0000000 5.3949174 8 HYDROGEN 1.0782193 * 2.1027742 * 5.3949174 0.0000000 9 HYDROGEN 3.4116711 4.2088128 2.7936727 * 3.9948808 HYDROGEN 1 HYDROGEN 3.7865009 2 OXYGEN 3.3573040 3 CARBON 2.3443122 * 4 CARBON 1.0651076 * 5 CARBON 3.4116711 6 OXYGEN 4.2088128 7 HYDROGEN 2.7936727 * 8 HYDROGEN 3.9948808 9 HYDROGEN 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.11 , TOTAL = 3000.5 SECONDS ( 50.0 MIN) WALL CLOCK TIME: STEP = 0.21 , TOTAL = 5787.6 SECONDS ( 96.5 MIN) CPU UTILIZATION: STEP = 52.49%, TOTAL = 51.84% CONDITION NUMBER OF OVERLAP MATRIX IS: 2.94426795E+00 ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.24 , TOTAL = 3000.8 SECONDS ( 50.0 MIN) WALL CLOCK TIME: STEP = 0.49 , TOTAL = 5788.1 SECONDS ( 96.5 MIN) CPU UTILIZATION: STEP = 49.40%, TOTAL = 51.84% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.187998441 -265.187998441 0.008521 1.315E-04 1 0.0000 2 -265.188455986 -0.000457544 0.002612 4.592E-05 1 0.0000 3 -265.188505466 -0.000049480 0.000696 5.842E-06 1 0.0000 4 -265.188508594 -0.000003129 0.000513 2.292E-06 1 0.0000 5 -265.188510148 -0.000001554 0.000283 3.996E-06 1 0.0000 6 -265.188510804 -0.000000655 0.000079 5.260E-07 1 0.0000 7 -265.188510891 -0.000000087 0.000054 3.092E-07 1 0.0000 8 -265.188510916 -0.000000025 0.000016 2.475E-08 1 0.0000 9 -265.188510918 -0.000000003 0.000010 4.177E-09 1 0.0000 10 -265.188510919 -0.000000001 0.000003 2.395E-09 1 0.0000 11 -265.188510919 0.000000000 0.000001 1.163E-09 1 0.0000 12 -265.188510919 0.000000000 0.000000 2.943E-10 1 0.0000 13 -265.188510919 0.000000000 0.000000 7.392E-11 1 0.0000 14 -265.188510919 0.000000000 0.000000 1.964E-11 1 0.0000 15 -265.188510919 0.000000000 0.000000 4.313E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1885109192 AFTER 15 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 17.12 , TOTAL = 3017.9 SECONDS ( 50.3 MIN) WALL CLOCK TIME: STEP = 31.52 , TOTAL = 5819.6 SECONDS ( 97.0 MIN) CPU UTILIZATION: STEP = 54.32%, TOTAL = 51.86% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.29 , TOTAL = 3018.2 SECONDS ( 50.3 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 5819.9 SECONDS ( 97.0 MIN) CPU UTILIZATION: STEP = 100.78%, TOTAL = 51.86% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.27 , TOTAL = 3018.4 SECONDS ( 50.3 MIN) WALL CLOCK TIME: STEP = 0.26 , TOTAL = 5820.2 SECONDS ( 97.0 MIN) CPU UTILIZATION: STEP = 104.61%, TOTAL = 51.86% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.188588954 -265.188588954 0.000045 7.779E-09 1 0.0000 2 -265.188588961 -0.000000007 0.000012 3.854E-09 1 0.0000 3 -265.188588963 -0.000000002 0.000009 3.448E-09 1 0.0000 4 -265.188588964 -0.000000001 0.000003 2.216E-10 1 0.0000 5 -265.188588965 0.000000000 0.000002 3.163E-10 1 0.0000 6 -265.188588965 0.000000000 0.000001 7.252E-11 1 0.0000 7 -265.188588965 0.000000000 0.000000 3.093E-11 1 0.0000 8 -265.188588965 0.000000000 0.000000 1.327E-11 1 0.0000 9 -265.188588965 0.000000000 0.000000 2.400E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1885889646 AFTER 9 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 9.61 , TOTAL = 3028.0 SECONDS ( 50.5 MIN) WALL CLOCK TIME: STEP = 16.81 , TOTAL = 5837.0 SECONDS ( 97.3 MIN) CPU UTILIZATION: STEP = 57.16%, TOTAL = 51.88% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.33 , TOTAL = 3028.4 SECONDS ( 50.5 MIN) WALL CLOCK TIME: STEP = 0.33 , TOTAL = 5837.3 SECONDS ( 97.3 MIN) CPU UTILIZATION: STEP = 98.61%, TOTAL = 51.88% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.33 , TOTAL = 3028.7 SECONDS ( 50.5 MIN) WALL CLOCK TIME: STEP = 0.32 , TOTAL = 5837.6 SECONDS ( 97.3 MIN) CPU UTILIZATION: STEP = 103.09%, TOTAL = 51.88% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.188666904 -265.188666904 0.000046 7.814E-09 1 0.0000 2 -265.188666912 -0.000000007 0.000012 3.940E-09 1 0.0000 3 -265.188666914 -0.000000002 0.000009 3.555E-09 1 0.0000 4 -265.188666915 -0.000000001 0.000003 2.315E-10 1 0.0000 5 -265.188666915 0.000000000 0.000002 3.321E-10 1 0.0000 6 -265.188666915 0.000000000 0.000001 7.527E-11 1 0.0000 7 -265.188666915 0.000000000 0.000000 3.241E-11 1 0.0000 8 -265.188666915 0.000000000 0.000000 1.359E-11 1 0.0000 9 -265.188666915 0.000000000 0.000000 2.464E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1886669154 AFTER 9 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 8.50 , TOTAL = 3037.2 SECONDS ( 50.6 MIN) WALL CLOCK TIME: STEP = 17.51 , TOTAL = 5855.1 SECONDS ( 97.6 MIN) CPU UTILIZATION: STEP = 48.55%, TOTAL = 51.87% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.07 , TOTAL = 3037.3 SECONDS ( 50.6 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 5855.4 SECONDS ( 97.6 MIN) CPU UTILIZATION: STEP = 24.25%, TOTAL = 51.87% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.11 , TOTAL = 3037.4 SECONDS ( 50.6 MIN) WALL CLOCK TIME: STEP = 0.35 , TOTAL = 5855.8 SECONDS ( 97.6 MIN) CPU UTILIZATION: STEP = 31.42%, TOTAL = 51.87% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.188454518 -265.188454518 0.000127 4.463E-08 1 0.0000 2 -265.188454571 -0.000000054 0.000031 1.710E-08 1 0.0000 3 -265.188454589 -0.000000017 0.000025 2.322E-08 1 0.0000 4 -265.188454597 -0.000000009 0.000007 1.721E-09 1 0.0000 5 -265.188454598 -0.000000001 0.000006 2.681E-09 1 0.0000 6 -265.188454599 0.000000000 0.000002 4.352E-10 1 0.0000 7 -265.188454599 0.000000000 0.000001 1.745E-10 1 0.0000 8 -265.188454599 0.000000000 0.000000 7.849E-11 1 0.0000 9 -265.188454599 0.000000000 0.000000 1.344E-11 1 0.0000 10 -265.188454599 0.000000000 0.000000 2.194E-12 1 0.0000 11 -265.188454599 0.000000000 0.000000 1.350E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1884545989 AFTER 11 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 9.89 , TOTAL = 3047.3 SECONDS ( 50.8 MIN) WALL CLOCK TIME: STEP = 21.22 , TOTAL = 5877.0 SECONDS ( 97.9 MIN) CPU UTILIZATION: STEP = 46.61%, TOTAL = 51.85% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.17 , TOTAL = 3047.4 SECONDS ( 50.8 MIN) WALL CLOCK TIME: STEP = 0.33 , TOTAL = 5877.3 SECONDS ( 98.0 MIN) CPU UTILIZATION: STEP = 51.30%, TOTAL = 51.85% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.14 , TOTAL = 3047.6 SECONDS ( 50.8 MIN) WALL CLOCK TIME: STEP = 0.26 , TOTAL = 5877.6 SECONDS ( 98.0 MIN) CPU UTILIZATION: STEP = 54.67%, TOTAL = 51.85% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.188398201 -265.188398201 0.000037 6.466E-09 1 0.0000 2 -265.188398206 -0.000000005 0.000009 1.411E-09 1 0.0000 3 -265.188398207 -0.000000001 0.000007 2.367E-09 1 0.0000 4 -265.188398208 -0.000000001 0.000002 4.479E-10 1 0.0000 5 -265.188398208 0.000000000 0.000001 3.243E-10 1 0.0000 6 -265.188398208 0.000000000 0.000001 2.746E-11 1 0.0000 7 -265.188398208 0.000000000 0.000000 7.597E-12 1 0.0000 8 -265.188398208 0.000000000 0.000000 4.306E-12 1 0.0000 9 -265.188398208 0.000000000 0.000000 7.539E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1883982080 AFTER 9 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 8.99 , TOTAL = 3056.6 SECONDS ( 50.9 MIN) WALL CLOCK TIME: STEP = 17.99 , TOTAL = 5895.6 SECONDS ( 98.3 MIN) CPU UTILIZATION: STEP = 49.99%, TOTAL = 51.85% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.15 , TOTAL = 3056.7 SECONDS ( 50.9 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 5895.9 SECONDS ( 98.3 MIN) CPU UTILIZATION: STEP = 52.14%, TOTAL = 51.85% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.15 , TOTAL = 3056.9 SECONDS ( 50.9 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 5896.1 SECONDS ( 98.3 MIN) CPU UTILIZATION: STEP = 52.60%, TOTAL = 51.85% Norm(a2) = 0.1397981006 Norm(b2) = 0.1068238159 Norm(a1) = 0.1425965154 Norm(b1) = 0.1091211500 Alpha(a2,b2) = 0.9951791680 Alpha(a1,b1) = 0.9945010059 Alpha(a1,a2) = 0.9985713286 Alpha(b1,b2) = 0.9982874719 Alpha(a1,b2) = 0.9949633084 Alpha(a2,b1) = 0.9917054728 Lambda 1 = 26.8362634918 Lambda 2 = 4.5958442066 Lambda sc = 3.6863646451 Lambda = 3.0000000000 DELTA ENERGY IS 0.029077127091 NSERCH= 54 ENERGY= -265.1908648 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 HYDROGEN 1.0 0.0189535 -0.0089362 0.0000000 2 OXYGEN 8.0 -0.0229401 0.0047679 0.0000000 3 CARBON 6.0 0.0119751 0.0138661 0.0000000 4 CARBON 6.0 0.0031351 -0.0142270 0.0000000 5 CARBON 6.0 -0.0113940 -0.0070624 0.0000000 6 OXYGEN 8.0 0.0064078 0.0086419 0.0000000 7 HYDROGEN 1.0 -0.0012155 -0.0004033 0.0000000 8 HYDROGEN 1.0 -0.0015152 0.0026955 0.0000000 9 HYDROGEN 1.0 -0.0034066 0.0006573 0.0000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 SYM.CRD. 2.5519496 0.0149477 2 SYM.CRD. 0.1118276 -0.0046151 3 SYM.CRD. 0.6459034 -0.0006058 4 SYM.CRD. 0.1694209 0.0062709 5 SYM.CRD. -3.1607970 0.0019262 6 SYM.CRD. -1.5386345 -0.0013970 7 SYM.CRD. 0.0000000 0.0000000 8 SYM.CRD. 0.0000000 0.0000000 9 SYM.CRD. -0.9213738 0.0029020 10 SYM.CRD. -0.2811571 -0.0140483 11 SYM.CRD. 0.0000000 0.0000000 12 SYM.CRD. -0.3750869 0.0068568 13 SYM.CRD. 0.3418391 0.0136686 14 SYM.CRD. 0.0408909 -0.0096211 15 SYM.CRD. -0.1925232 -0.0004705 16 SYM.CRD. 0.1339291 0.0105776 17 SYM.CRD. 0.5054862 -0.0036095 18 SYM.CRD. 0.0000000 0.0000000 19 SYM.CRD. 0.8026619 -0.0021212 20 SYM.CRD. 0.0000000 0.0000000 21 SYM.CRD. 0.0000000 0.0000000 MAXIMUM GRADIENT = 0.0149477 RMS GRADIENT = 0.0067327 HESSIAN UPDATED USING THE BFGS FORMULA RADIUS OF STEP TAKEN= 0.08259 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00028734 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 5 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 6 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 7 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 8 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 9 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 10 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 11 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 12 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 13 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 14 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 15 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 16 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 17 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 18 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 19 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 20 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 21 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 22 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 23 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 24 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 25 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 26 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 27 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 28 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 29 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 30 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 31 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 32 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 33 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 34 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 35 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 36 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 37 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 38 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 39 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 40 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 41 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 42 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 43 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 44 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 45 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 46 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 47 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 48 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 49 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 50 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 51 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 52 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 53 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 54 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 55 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 56 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 57 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 58 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 59 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 60 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 61 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 62 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 63 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00513695 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.13755561 TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 1.34 , TOTAL = 3058.2 SECONDS ( 51.0 MIN) WALL CLOCK TIME: STEP = 2.67 , TOTAL = 5898.8 SECONDS ( 98.3 MIN) CPU UTILIZATION: STEP = 50.20%, TOTAL = 51.84% NSERCH= 55 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -0.8674491470 -0.1207650350 0.0000000000 OXYGEN 8.0 0.6468246464 -0.4572184657 0.0000000000 CARBON 6.0 1.1188451520 -1.6083446085 0.0000000000 CARBON 6.0 0.2981127625 -2.7229249361 0.0000000000 CARBON 6.0 -2.1826510628 -1.3635568737 0.0000000000 OXYGEN 8.0 -1.8786447360 -0.1053205943 0.0000000000 HYDROGEN 1.0 2.1941090801 -1.7646628812 0.0000000000 HYDROGEN 1.0 -3.1864392872 -1.7567073249 0.0000000000 HYDROGEN 1.0 0.2616954881 -3.7876259256 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -0.8674491470 -0.1207650350 0.0000000000 OXYGEN 8.0 0.6468246464 -0.4572184657 0.0000000000 CARBON 6.0 1.1188451520 -1.6083446085 0.0000000000 CARBON 6.0 0.2981127625 -2.7229249361 0.0000000000 CARBON 6.0 -2.1826510628 -1.3635568737 0.0000000000 OXYGEN 8.0 -1.8786447360 -0.1053205943 0.0000000000 HYDROGEN 1.0 2.1941090801 -1.7646628812 0.0000000000 HYDROGEN 1.0 -3.1864392872 -1.7567073249 0.0000000000 HYDROGEN 1.0 0.2616954881 -3.7876259256 0.0000000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 1 2 2.9313457 1.5512015 2 STRETCH 1 6 1.9111055 1.0113135 3 STRETCH 2 3 2.3510916 1.2441442 4 STRETCH 3 4 2.6156777 1.3841571 5 STRETCH 3 7 2.0533140 1.0865670 6 STRETCH 4 5 5.3456439 2.8287932 7 STRETCH 4 9 2.0131697 1.0653236 8 STRETCH 5 6 2.4461394 1.2944413 9 STRETCH 5 8 2.0371895 1.0780344 10 BEND 1 2 3 2.1785736 124.8230720 11 BEND 1 6 5 1.7925937 102.7080537 12 BEND 2 1 6 2.9382286 168.3480980 13 BEND 2 3 4 2.1177375 121.3374202 14 BEND 2 3 7 2.1043026 120.5676565 15 BEND 3 4 5 1.7042322 97.6453122 16 BEND 3 4 9 2.5410693 145.5925484 17 BEND 4 3 7 2.0611452 118.0949233 18 BEND 4 5 6 1.8350050 105.1380439 19 BEND 4 5 8 2.2670124 129.8902405 20 BEND 5 4 9 2.0378838 116.7621394 21 BEND 6 5 8 2.1811679 124.9717156 22 TORSION 1 2 3 4 0.0000000 0.0000009 23 TORSION 1 6 5 4 0.0000000 0.0000000 24 TORSION 2 1 6 5 0.0000000 0.0000000 25 TORSION 2 3 4 5 0.0000000 0.0000017 26 TORSION 3 2 1 6 0.0000000 0.0000000 27 TORSION 3 4 5 6 0.0000000 0.0000000 28 TORSION 7 3 4 9 0.0000000 0.0000000 29 TORSION 8 5 4 9 0.0000000 0.0000009 30 PLA.BEND 1 2 3 7 0.0000000 0.0000000 31 PLA.BEND 1 6 5 8 0.0000000 0.0000000 32 PLA.BEND 2 3 4 9 0.0000000 0.0000000 33 PLA.BEND 3 4 5 8 0.0000000 0.0000000 34 PLA.BEND 5 4 3 7 0.0000000 0.0000000 35 PLA.BEND 6 5 4 9 0.0000000 0.0000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ HYDROGEN OXYGEN CARBON CARBON 1 HYDROGEN 0.0000000 1.5512015 * 2.4815838 * 2.8512753 * 2 OXYGEN 1.5512015 * 0.0000000 1.2441442 * 2.2923843 * 3 CARBON 2.4815838 * 1.2441442 * 0.0000000 1.3841571 * 4 CARBON 2.8512753 * 2.2923843 * 1.3841571 * 0.0000000 5 CARBON 1.8094993 * 2.9710911 * 3.3105586 2.8287932 * 6 OXYGEN 1.0113135 * 2.5498682 * 3.3532114 3.4044274 7 HYDROGEN 3.4749876 2.0257098 * 1.0865670 * 2.1243983 * 8 HYDROGEN 2.8379610 * 4.0475404 4.3078400 3.6160309 9 HYDROGEN 3.8367742 3.3526017 2.3417883 * 1.0653236 * CARBON OXYGEN HYDROGEN HYDROGEN 1 HYDROGEN 1.8094993 * 1.0113135 * 3.4749876 2.8379610 * 2 OXYGEN 2.9710911 * 2.5498682 * 2.0257098 * 4.0475404 3 CARBON 3.3105586 3.3532114 1.0865670 * 4.3078400 4 CARBON 2.8287932 * 3.4044274 2.1243983 * 3.6160309 5 CARBON 0.0000000 1.2944413 * 4.3951013 1.0780344 * 6 OXYGEN 1.2944413 * 0.0000000 4.3978109 2.1065148 * 7 HYDROGEN 4.3951013 4.3978109 0.0000000 5.3805542 8 HYDROGEN 1.0780344 * 2.1065148 * 5.3805542 0.0000000 9 HYDROGEN 3.4425195 4.2591582 2.7976064 * 4.0017826 HYDROGEN 1 HYDROGEN 3.8367742 2 OXYGEN 3.3526017 3 CARBON 2.3417883 * 4 CARBON 1.0653236 * 5 CARBON 3.4425195 6 OXYGEN 4.2591582 7 HYDROGEN 2.7976064 * 8 HYDROGEN 4.0017826 9 HYDROGEN 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.10 , TOTAL = 3058.3 SECONDS ( 51.0 MIN) WALL CLOCK TIME: STEP = 0.20 , TOTAL = 5899.0 SECONDS ( 98.3 MIN) CPU UTILIZATION: STEP = 49.80%, TOTAL = 51.84% CONDITION NUMBER OF OVERLAP MATRIX IS: 2.94821117E+00 ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.32 , TOTAL = 3058.6 SECONDS ( 51.0 MIN) WALL CLOCK TIME: STEP = 0.65 , TOTAL = 5899.7 SECONDS ( 98.3 MIN) CPU UTILIZATION: STEP = 49.24%, TOTAL = 51.84% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.184524377 -265.184524377 0.008653 1.385E-04 1 0.0000 2 -265.185001242 -0.000476865 0.002658 4.854E-05 1 0.0000 3 -265.185052978 -0.000051736 0.000730 6.021E-06 1 0.0000 4 -265.185056228 -0.000003250 0.000498 1.821E-06 1 0.0000 5 -265.185057722 -0.000001495 0.000273 3.491E-06 1 0.0000 6 -265.185058333 -0.000000611 0.000091 5.855E-07 1 0.0000 7 -265.185058427 -0.000000094 0.000061 3.437E-07 1 0.0000 8 -265.185058456 -0.000000029 0.000018 2.584E-08 1 0.0000 9 -265.185058459 -0.000000003 0.000011 3.773E-09 1 0.0000 10 -265.185058460 -0.000000001 0.000003 2.044E-09 1 0.0000 11 -265.185058460 0.000000000 0.000001 1.019E-09 1 0.0000 12 -265.185058460 0.000000000 0.000000 2.644E-10 1 0.0000 13 -265.185058460 0.000000000 0.000000 6.585E-11 1 0.0000 14 -265.185058460 0.000000000 0.000000 1.898E-11 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1850584602 AFTER 14 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 13.55 , TOTAL = 3072.2 SECONDS ( 51.2 MIN) WALL CLOCK TIME: STEP = 27.20 , TOTAL = 5926.9 SECONDS ( 98.8 MIN) CPU UTILIZATION: STEP = 49.82%, TOTAL = 51.83% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.17 , TOTAL = 3072.3 SECONDS ( 51.2 MIN) WALL CLOCK TIME: STEP = 0.34 , TOTAL = 5927.2 SECONDS ( 98.8 MIN) CPU UTILIZATION: STEP = 50.20%, TOTAL = 51.83% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.16 , TOTAL = 3072.5 SECONDS ( 51.2 MIN) WALL CLOCK TIME: STEP = 0.28 , TOTAL = 5927.5 SECONDS ( 98.8 MIN) CPU UTILIZATION: STEP = 56.52%, TOTAL = 51.84% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.185136303 -265.185136303 0.000045 7.596E-09 1 0.0000 2 -265.185136310 -0.000000007 0.000011 3.631E-09 1 0.0000 3 -265.185136313 -0.000000002 0.000009 3.288E-09 1 0.0000 4 -265.185136314 -0.000000001 0.000003 2.139E-10 1 0.0000 5 -265.185136314 0.000000000 0.000002 3.126E-10 1 0.0000 6 -265.185136314 0.000000000 0.000001 6.699E-11 1 0.0000 7 -265.185136314 0.000000000 0.000000 2.699E-11 1 0.0000 8 -265.185136314 0.000000000 0.000000 1.304E-11 1 0.0000 9 -265.185136314 0.000000000 0.000000 2.173E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1851363139 AFTER 9 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 8.20 , TOTAL = 3080.7 SECONDS ( 51.3 MIN) WALL CLOCK TIME: STEP = 17.26 , TOTAL = 5944.7 SECONDS ( 99.1 MIN) CPU UTILIZATION: STEP = 47.52%, TOTAL = 51.82% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.19 , TOTAL = 3080.9 SECONDS ( 51.3 MIN) WALL CLOCK TIME: STEP = 0.38 , TOTAL = 5945.1 SECONDS ( 99.1 MIN) CPU UTILIZATION: STEP = 50.32%, TOTAL = 51.82% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.14 , TOTAL = 3081.0 SECONDS ( 51.4 MIN) WALL CLOCK TIME: STEP = 0.27 , TOTAL = 5945.4 SECONDS ( 99.1 MIN) CPU UTILIZATION: STEP = 52.03%, TOTAL = 51.82% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.185214062 -265.185214062 0.000046 7.718E-09 1 0.0000 2 -265.185214069 -0.000000007 0.000012 3.801E-09 1 0.0000 3 -265.185214072 -0.000000002 0.000009 3.484E-09 1 0.0000 4 -265.185214073 -0.000000001 0.000003 2.189E-10 1 0.0000 5 -265.185214073 0.000000000 0.000002 3.251E-10 1 0.0000 6 -265.185214073 0.000000000 0.000001 7.047E-11 1 0.0000 7 -265.185214073 0.000000000 0.000000 2.875E-11 1 0.0000 8 -265.185214073 0.000000000 0.000000 1.362E-11 1 0.0000 9 -265.185214073 0.000000000 0.000000 2.260E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1852140729 AFTER 9 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 7.98 , TOTAL = 3089.0 SECONDS ( 51.5 MIN) WALL CLOCK TIME: STEP = 19.91 , TOTAL = 5965.3 SECONDS ( 99.4 MIN) CPU UTILIZATION: STEP = 40.08%, TOTAL = 51.78% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.28 , TOTAL = 3089.3 SECONDS ( 51.5 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 5965.6 SECONDS ( 99.4 MIN) CPU UTILIZATION: STEP = 97.34%, TOTAL = 51.79% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.30 , TOTAL = 3089.6 SECONDS ( 51.5 MIN) WALL CLOCK TIME: STEP = 0.28 , TOTAL = 5965.9 SECONDS ( 99.4 MIN) CPU UTILIZATION: STEP = 107.89%, TOTAL = 51.79% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.185001310 -265.185001310 0.000127 4.470E-08 1 0.0000 2 -265.185001363 -0.000000053 0.000031 1.679E-08 1 0.0000 3 -265.185001380 -0.000000017 0.000025 2.300E-08 1 0.0000 4 -265.185001389 -0.000000009 0.000007 1.672E-09 1 0.0000 5 -265.185001390 -0.000000001 0.000006 2.712E-09 1 0.0000 6 -265.185001390 0.000000000 0.000003 4.079E-10 1 0.0000 7 -265.185001390 0.000000000 0.000001 1.559E-10 1 0.0000 8 -265.185001390 0.000000000 0.000000 7.916E-11 1 0.0000 9 -265.185001390 0.000000000 0.000000 1.282E-11 1 0.0000 10 -265.185001390 0.000000000 0.000000 2.123E-12 1 0.0000 11 -265.185001390 0.000000000 0.000000 1.387E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1850013903 AFTER 11 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 11.64 , TOTAL = 3101.2 SECONDS ( 51.7 MIN) WALL CLOCK TIME: STEP = 22.46 , TOTAL = 5988.3 SECONDS ( 99.8 MIN) CPU UTILIZATION: STEP = 51.84%, TOTAL = 51.79% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.16 , TOTAL = 3101.4 SECONDS ( 51.7 MIN) WALL CLOCK TIME: STEP = 0.31 , TOTAL = 5988.6 SECONDS ( 99.8 MIN) CPU UTILIZATION: STEP = 51.02%, TOTAL = 51.79% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.18 , TOTAL = 3101.6 SECONDS ( 51.7 MIN) WALL CLOCK TIME: STEP = 0.32 , TOTAL = 5988.9 SECONDS ( 99.8 MIN) CPU UTILIZATION: STEP = 57.13%, TOTAL = 51.79% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.184944242 -265.184944242 0.000038 6.488E-09 1 0.0000 2 -265.184944247 -0.000000005 0.000010 1.411E-09 1 0.0000 3 -265.184944248 -0.000000001 0.000007 2.393E-09 1 0.0000 4 -265.184944249 -0.000000001 0.000002 4.576E-10 1 0.0000 5 -265.184944249 0.000000000 0.000001 3.273E-10 1 0.0000 6 -265.184944249 0.000000000 0.000001 2.855E-11 1 0.0000 7 -265.184944249 0.000000000 0.000000 7.963E-12 1 0.0000 8 -265.184944249 0.000000000 0.000000 4.389E-12 1 0.0000 9 -265.184944249 0.000000000 0.000000 7.347E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1849442492 AFTER 9 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 9.49 , TOTAL = 3111.1 SECONDS ( 51.9 MIN) WALL CLOCK TIME: STEP = 17.85 , TOTAL = 6006.8 SECONDS ( 100.1 MIN) CPU UTILIZATION: STEP = 53.17%, TOTAL = 51.79% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.18 , TOTAL = 3111.3 SECONDS ( 51.9 MIN) WALL CLOCK TIME: STEP = 0.35 , TOTAL = 6007.1 SECONDS ( 100.1 MIN) CPU UTILIZATION: STEP = 51.63%, TOTAL = 51.79% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.16 , TOTAL = 3111.4 SECONDS ( 51.9 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 6007.4 SECONDS ( 100.1 MIN) CPU UTILIZATION: STEP = 54.40%, TOTAL = 51.79% Norm(a2) = 0.1369614606 Norm(b2) = 0.1058087146 Norm(a1) = 0.1397981006 Norm(b1) = 0.1068238159 Alpha(a2,b2) = 0.9955132787 Alpha(a1,b1) = 0.9951791680 Alpha(a1,a2) = 0.9983294485 Alpha(b1,b2) = 0.9985100684 Alpha(a1,b2) = 0.9955133543 Alpha(a2,b1) = 0.9922035527 Lambda 1 = 28.6263838302 Lambda 2 = 4.0518193089 Lambda sc = 3.4268868365 Lambda = 3.0000000000 DELTA ENERGY IS 0.027822834622 NSERCH= 55 ENERGY= -265.1915470 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 HYDROGEN 1.0 0.0196296 -0.0086664 0.0000000 2 OXYGEN 8.0 -0.0226001 0.0040854 0.0000000 3 CARBON 6.0 0.0130596 0.0126833 0.0000000 4 CARBON 6.0 0.0003999 -0.0137666 0.0000000 5 CARBON 6.0 -0.0162872 -0.0035249 0.0000000 6 OXYGEN 8.0 0.0079122 0.0080617 0.0000000 7 HYDROGEN 1.0 -0.0008119 0.0006427 0.0000000 8 HYDROGEN 1.0 0.0001895 0.0000981 0.0000000 9 HYDROGEN 1.0 -0.0014917 0.0003867 0.0000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 SYM.CRD. 2.5553767 0.0141975 2 SYM.CRD. 0.1136359 -0.0040508 3 SYM.CRD. 0.6414672 0.0006389 4 SYM.CRD. 0.1429621 0.0072728 5 SYM.CRD. -3.1691287 0.0019757 6 SYM.CRD. -1.5565243 -0.0050226 7 SYM.CRD. 0.0000000 0.0000000 8 SYM.CRD. 0.0000000 0.0000000 9 SYM.CRD. -0.9134404 0.0034888 10 SYM.CRD. -0.2704842 -0.0122705 11 SYM.CRD. 0.0000000 0.0000000 12 SYM.CRD. -0.3865943 0.0094242 13 SYM.CRD. 0.3337229 0.0127738 14 SYM.CRD. 0.0411151 -0.0085311 15 SYM.CRD. -0.2027681 -0.0026451 16 SYM.CRD. 0.1366991 0.0128619 17 SYM.CRD. 0.4973160 -0.0031125 18 SYM.CRD. 0.0000000 0.0000000 19 SYM.CRD. 0.8178721 -0.0018494 20 SYM.CRD. 0.0000000 0.0000000 21 SYM.CRD. 0.0000000 0.0000000 MAXIMUM GRADIENT = 0.0141975 RMS GRADIENT = 0.0068084 HESSIAN UPDATED USING THE BFGS FORMULA RADIUS OF STEP TAKEN= 0.08074 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00027808 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 5 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 6 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 7 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 8 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 9 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 10 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00491828 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.13072443 TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.21 , TOTAL = 3111.6 SECONDS ( 51.9 MIN) WALL CLOCK TIME: STEP = 0.44 , TOTAL = 6007.9 SECONDS ( 100.1 MIN) CPU UTILIZATION: STEP = 47.89%, TOTAL = 51.79% NSERCH= 56 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -0.8852752149 -0.0962349796 0.0000000000 OXYGEN 8.0 0.6313243021 -0.4699611154 0.0000000000 CARBON 6.0 1.1222019240 -1.6132722805 0.0000000000 CARBON 6.0 0.3187101738 -2.7351985592 0.0000000000 CARBON 6.0 -2.1701241614 -1.3536695395 0.0000000000 OXYGEN 8.0 -1.8931442447 -0.0878305187 0.0000000000 HYDROGEN 1.0 2.2001312338 -1.7500174389 0.0000000000 HYDROGEN 1.0 -3.1640181016 -1.7712697907 0.0000000000 HYDROGEN 1.0 0.2928234940 -3.8004979479 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -0.8852752149 -0.0962349796 0.0000000000 OXYGEN 8.0 0.6313243021 -0.4699611154 0.0000000000 CARBON 6.0 1.1222019240 -1.6132722805 0.0000000000 CARBON 6.0 0.3187101738 -2.7351985592 0.0000000000 CARBON 6.0 -2.1701241614 -1.3536695395 0.0000000000 OXYGEN 8.0 -1.8931442447 -0.0878305187 0.0000000000 HYDROGEN 1.0 2.2001312338 -1.7500174389 0.0000000000 HYDROGEN 1.0 -3.1640181016 -1.7712697907 0.0000000000 HYDROGEN 1.0 0.2928234940 -3.8004979479 0.0000000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 1 2 2.9516923 1.5619684 2 STRETCH 1 6 1.9046625 1.0079041 3 STRETCH 2 3 2.3512636 1.2442352 4 STRETCH 3 4 2.6077654 1.3799701 5 STRETCH 3 7 2.0533165 1.0865684 6 STRETCH 4 5 5.3792234 2.8465626 7 STRETCH 4 9 2.0137182 1.0656139 8 STRETCH 5 6 2.4486841 1.2957879 9 STRETCH 5 8 2.0372396 1.0780608 10 BEND 1 2 3 2.2179534 127.0793694 11 BEND 1 6 5 1.7778739 101.8646712 12 BEND 2 1 6 2.9083213 166.6345386 13 BEND 2 3 4 2.1145484 121.1546982 14 BEND 2 3 7 2.1025285 120.4660115 15 BEND 3 4 5 1.6855502 96.5749117 16 BEND 3 4 9 2.5443906 145.7828452 17 BEND 4 3 7 2.0661084 118.3792903 18 BEND 4 5 6 1.8621234 106.6918109 19 BEND 4 5 8 2.2370804 128.1752677 20 BEND 5 4 9 2.0532445 117.6422431 21 BEND 6 5 8 2.1839815 125.1329214 22 TORSION 1 2 3 4 0.0000000 0.0000000 23 TORSION 1 6 5 4 0.0000000 0.0000000 24 TORSION 2 1 6 5 0.0000000 0.0000000 25 TORSION 2 3 4 5 0.0000000 0.0000009 26 TORSION 3 2 1 6 0.0000000 0.0000000 27 TORSION 3 4 5 6 0.0000000 0.0000000 28 TORSION 7 3 4 9 0.0000000 0.0000009 29 TORSION 8 5 4 9 0.0000000 0.0000000 30 PLA.BEND 1 2 3 7 0.0000000 0.0000000 31 PLA.BEND 1 6 5 8 0.0000000 0.0000000 32 PLA.BEND 2 3 4 9 0.0000000 0.0000000 33 PLA.BEND 3 4 5 8 0.0000000 0.0000000 34 PLA.BEND 5 4 3 7 0.0000000 0.0000000 35 PLA.BEND 6 5 4 9 0.0000000 0.0000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ HYDROGEN OXYGEN CARBON CARBON 1 HYDROGEN 0.0000000 1.5619684 * 2.5162207 * 2.9006395 * 2 OXYGEN 1.5619684 * 0.0000000 1.2442352 * 2.2867069 * 3 CARBON 2.5162207 * 1.2442352 * 0.0000000 1.3799701 * 4 CARBON 2.9006395 * 2.2867069 * 1.3799701 * 0.0000000 5 CARBON 1.7977704 * 2.9375252 * 3.3025452 2.8465626 * 6 OXYGEN 1.0079041 * 2.5532264 * 3.3792433 3.4497619 7 HYDROGEN 3.5006756 2.0247714 * 1.0865684 * 2.1237531 * 8 HYDROGEN 2.8281462 * 4.0122348 4.2891311 3.6136623 9 HYDROGEN 3.8870915 3.3476945 2.3391932 * 1.0656139 * CARBON OXYGEN HYDROGEN HYDROGEN 1 HYDROGEN 1.7977704 * 1.0079041 * 3.5006756 2.8281462 * 2 OXYGEN 2.9375252 * 2.5532264 * 2.0247714 * 4.0122348 3 CARBON 3.3025452 3.3792433 1.0865684 * 4.2891311 4 CARBON 2.8465626 * 3.4497619 2.1237531 * 3.6136623 5 CARBON 0.0000000 1.2957879 * 4.3881914 1.0780608 * 6 OXYGEN 1.2957879 * 0.0000000 4.4178920 2.1092862 * 7 HYDROGEN 4.3881914 4.4178920 0.0000000 5.3641914 8 HYDROGEN 1.0780608 * 2.1092862 * 5.3641914 0.0000000 9 HYDROGEN 3.4717547 4.3084051 2.8004095 * 4.0084312 HYDROGEN 1 HYDROGEN 3.8870915 2 OXYGEN 3.3476945 3 CARBON 2.3391932 * 4 CARBON 1.0656139 * 5 CARBON 3.4717547 6 OXYGEN 4.3084051 7 HYDROGEN 2.8004095 * 8 HYDROGEN 4.0084312 9 HYDROGEN 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.14 , TOTAL = 3111.8 SECONDS ( 51.9 MIN) WALL CLOCK TIME: STEP = 0.26 , TOTAL = 6008.1 SECONDS ( 100.1 MIN) CPU UTILIZATION: STEP = 53.13%, TOTAL = 51.79% CONDITION NUMBER OF OVERLAP MATRIX IS: 2.95206991E+00 ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.30 , TOTAL = 3112.1 SECONDS ( 51.9 MIN) WALL CLOCK TIME: STEP = 0.60 , TOTAL = 6008.7 SECONDS ( 100.1 MIN) CPU UTILIZATION: STEP = 49.68%, TOTAL = 51.79% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.181007100 -265.181007100 0.008874 1.407E-04 1 0.0000 2 -265.181488009 -0.000480909 0.002686 5.167E-05 1 0.0000 3 -265.181541363 -0.000053353 0.000779 7.015E-06 1 0.0000 4 -265.181545247 -0.000003884 0.000552 2.317E-06 1 0.0000 5 -265.181547041 -0.000001794 0.000315 4.864E-06 1 0.0000 6 -265.181547807 -0.000000766 0.000099 6.610E-07 1 0.0000 7 -265.181547910 -0.000000103 0.000065 3.943E-07 1 0.0000 8 -265.181547944 -0.000000034 0.000017 2.625E-08 1 0.0000 9 -265.181547947 -0.000000004 0.000012 4.339E-09 1 0.0000 10 -265.181547948 -0.000000001 0.000003 2.470E-09 1 0.0000 11 -265.181547948 0.000000000 0.000001 1.190E-09 1 0.0000 12 -265.181547948 0.000000000 0.000000 3.051E-10 1 0.0000 13 -265.181547948 0.000000000 0.000000 7.709E-11 1 0.0000 14 -265.181547948 0.000000000 0.000000 2.018E-11 1 0.0000 15 -265.181547948 0.000000000 0.000000 4.928E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1815479483 AFTER 15 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 13.23 , TOTAL = 3125.3 SECONDS ( 52.1 MIN) WALL CLOCK TIME: STEP = 29.88 , TOTAL = 6038.6 SECONDS ( 100.6 MIN) CPU UTILIZATION: STEP = 44.28%, TOTAL = 51.76% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.15 , TOTAL = 3125.4 SECONDS ( 52.1 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 6038.9 SECONDS ( 100.6 MIN) CPU UTILIZATION: STEP = 52.01%, TOTAL = 51.76% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.15 , TOTAL = 3125.6 SECONDS ( 52.1 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 6039.2 SECONDS ( 100.7 MIN) CPU UTILIZATION: STEP = 51.89%, TOTAL = 51.76% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.181625644 -265.181625644 0.000046 7.832E-09 1 0.0000 2 -265.181625651 -0.000000007 0.000011 3.727E-09 1 0.0000 3 -265.181625654 -0.000000002 0.000009 3.512E-09 1 0.0000 4 -265.181625655 -0.000000001 0.000003 2.131E-10 1 0.0000 5 -265.181625655 0.000000000 0.000002 3.235E-10 1 0.0000 6 -265.181625655 0.000000000 0.000001 6.845E-11 1 0.0000 7 -265.181625655 0.000000000 0.000000 2.591E-11 1 0.0000 8 -265.181625655 0.000000000 0.000000 1.382E-11 1 0.0000 9 -265.181625655 0.000000000 0.000000 2.124E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1816256549 AFTER 9 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 10.08 , TOTAL = 3135.7 SECONDS ( 52.3 MIN) WALL CLOCK TIME: STEP = 18.75 , TOTAL = 6057.9 SECONDS ( 101.0 MIN) CPU UTILIZATION: STEP = 53.77%, TOTAL = 51.76% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.14 , TOTAL = 3135.8 SECONDS ( 52.3 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 6058.2 SECONDS ( 101.0 MIN) CPU UTILIZATION: STEP = 48.87%, TOTAL = 51.76% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.16 , TOTAL = 3136.0 SECONDS ( 52.3 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 6058.5 SECONDS ( 101.0 MIN) CPU UTILIZATION: STEP = 55.74%, TOTAL = 51.76% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.181703256 -265.181703256 0.000047 7.878E-09 1 0.0000 2 -265.181703264 -0.000000007 0.000011 3.819E-09 1 0.0000 3 -265.181703266 -0.000000002 0.000009 3.641E-09 1 0.0000 4 -265.181703267 -0.000000001 0.000003 2.224E-10 1 0.0000 5 -265.181703267 0.000000000 0.000002 3.419E-10 1 0.0000 6 -265.181703267 0.000000000 0.000001 7.086E-11 1 0.0000 7 -265.181703267 0.000000000 0.000000 2.720E-11 1 0.0000 8 -265.181703267 0.000000000 0.000000 1.428E-11 1 0.0000 9 -265.181703267 0.000000000 0.000000 2.179E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1817032674 AFTER 9 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 9.66 , TOTAL = 3145.6 SECONDS ( 52.4 MIN) WALL CLOCK TIME: STEP = 17.57 , TOTAL = 6076.1 SECONDS ( 101.3 MIN) CPU UTILIZATION: STEP = 54.98%, TOTAL = 51.77% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.15 , TOTAL = 3145.8 SECONDS ( 52.4 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 6076.4 SECONDS ( 101.3 MIN) CPU UTILIZATION: STEP = 52.03%, TOTAL = 51.77% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.13 , TOTAL = 3145.9 SECONDS ( 52.4 MIN) WALL CLOCK TIME: STEP = 0.26 , TOTAL = 6076.6 SECONDS ( 101.3 MIN) CPU UTILIZATION: STEP = 50.76%, TOTAL = 51.77% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.181490012 -265.181490012 0.000129 4.540E-08 1 0.0000 2 -265.181490065 -0.000000054 0.000033 1.689E-08 1 0.0000 3 -265.181490083 -0.000000018 0.000025 2.354E-08 1 0.0000 4 -265.181490092 -0.000000009 0.000007 1.687E-09 1 0.0000 5 -265.181490093 -0.000000001 0.000006 2.784E-09 1 0.0000 6 -265.181490093 0.000000000 0.000003 4.062E-10 1 0.0000 7 -265.181490093 0.000000000 0.000001 1.479E-10 1 0.0000 8 -265.181490093 0.000000000 0.000000 7.951E-11 1 0.0000 9 -265.181490093 0.000000000 0.000000 1.245E-11 1 0.0000 10 -265.181490093 0.000000000 0.000000 2.017E-12 1 0.0000 11 -265.181490093 0.000000000 0.000000 1.449E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1814900933 AFTER 11 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 11.14 , TOTAL = 3157.0 SECONDS ( 52.6 MIN) WALL CLOCK TIME: STEP = 21.23 , TOTAL = 6097.9 SECONDS ( 101.6 MIN) CPU UTILIZATION: STEP = 52.47%, TOTAL = 51.77% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.19 , TOTAL = 3157.2 SECONDS ( 52.6 MIN) WALL CLOCK TIME: STEP = 0.38 , TOTAL = 6098.2 SECONDS ( 101.6 MIN) CPU UTILIZATION: STEP = 50.19%, TOTAL = 51.77% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.18 , TOTAL = 3157.4 SECONDS ( 52.6 MIN) WALL CLOCK TIME: STEP = 0.34 , TOTAL = 6098.6 SECONDS ( 101.6 MIN) CPU UTILIZATION: STEP = 53.54%, TOTAL = 51.77% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.181432158 -265.181432158 0.000038 6.300E-09 1 0.0000 2 -265.181432163 -0.000000005 0.000010 1.376E-09 1 0.0000 3 -265.181432165 -0.000000001 0.000007 2.294E-09 1 0.0000 4 -265.181432165 -0.000000001 0.000003 4.582E-10 1 0.0000 5 -265.181432165 0.000000000 0.000001 3.146E-10 1 0.0000 6 -265.181432165 0.000000000 0.000001 2.810E-11 1 0.0000 7 -265.181432165 0.000000000 0.000000 7.812E-12 1 0.0000 8 -265.181432165 0.000000000 0.000000 4.038E-12 1 0.0000 9 -265.181432165 0.000000000 0.000000 6.589E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1814321654 AFTER 9 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 9.85 , TOTAL = 3167.3 SECONDS ( 52.8 MIN) WALL CLOCK TIME: STEP = 17.35 , TOTAL = 6115.9 SECONDS ( 101.9 MIN) CPU UTILIZATION: STEP = 56.77%, TOTAL = 51.79% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.10 , TOTAL = 3167.4 SECONDS ( 52.8 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 6116.2 SECONDS ( 101.9 MIN) CPU UTILIZATION: STEP = 34.82%, TOTAL = 51.79% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.10 , TOTAL = 3167.5 SECONDS ( 52.8 MIN) WALL CLOCK TIME: STEP = 0.26 , TOTAL = 6116.5 SECONDS ( 101.9 MIN) CPU UTILIZATION: STEP = 39.05%, TOTAL = 51.79% Norm(a2) = 0.1352103959 Norm(b2) = 0.1041741185 Norm(a1) = 0.1369614606 Norm(b1) = 0.1058087146 Alpha(a2,b2) = 0.9961088031 Alpha(a1,b1) = 0.9955132787 Alpha(a1,a2) = 0.9983381646 Alpha(b1,b2) = 0.9981715737 Alpha(a1,b2) = 0.9956530729 Alpha(a2,b1) = 0.9926001571 Lambda 1 = 28.1440296264 Lambda 2 = 3.5535899561 Lambda sc = 3.2062557083 Lambda = 3.0000000000 DELTA ENERGY IS 0.026580050074 NSERCH= 56 ENERGY= -265.1921894 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 HYDROGEN 1.0 0.0193834 -0.0093022 0.0000000 2 OXYGEN 8.0 -0.0219146 0.0050580 0.0000000 3 CARBON 6.0 0.0102327 0.0102089 0.0000000 4 CARBON 6.0 0.0040435 -0.0119532 0.0000000 5 CARBON 6.0 -0.0149988 -0.0023117 0.0000000 6 OXYGEN 8.0 0.0063487 0.0073064 0.0000000 7 HYDROGEN 1.0 -0.0009110 0.0004099 0.0000000 8 HYDROGEN 1.0 -0.0000800 0.0002862 0.0000000 9 HYDROGEN 1.0 -0.0021039 0.0002977 0.0000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 SYM.CRD. 2.5583885 0.0128463 2 SYM.CRD. 0.1157738 -0.0031054 3 SYM.CRD. 0.6364833 0.0003547 4 SYM.CRD. 0.1165032 0.0060688 5 SYM.CRD. -3.1774252 0.0025476 6 SYM.CRD. -1.5730371 -0.0041306 7 SYM.CRD. 0.0000000 0.0000000 8 SYM.CRD. 0.0000000 0.0000000 9 SYM.CRD. -0.9050717 0.0031952 10 SYM.CRD. -0.2597143 -0.0124170 11 SYM.CRD. 0.0000000 0.0000000 12 SYM.CRD. -0.3983489 0.0080148 13 SYM.CRD. 0.3252229 0.0118389 14 SYM.CRD. 0.0417489 -0.0096206 15 SYM.CRD. -0.2114689 -0.0035524 16 SYM.CRD. 0.1390571 0.0109648 17 SYM.CRD. 0.4882600 -0.0017022 18 SYM.CRD. 0.0000000 0.0000000 19 SYM.CRD. 0.8314891 -0.0007967 20 SYM.CRD. 0.0000000 0.0000000 21 SYM.CRD. 0.0000000 0.0000000 MAXIMUM GRADIENT = 0.0128463 RMS GRADIENT = 0.0062978 HESSIAN UPDATED USING THE BFGS FORMULA RADIUS OF STEP TAKEN= 0.08187 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00029585 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 5 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 6 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 7 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 8 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 9 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 10 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 11 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 12 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 13 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 14 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 15 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00443761 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.11409155 TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.18 , TOTAL = 3167.6 SECONDS ( 52.8 MIN) WALL CLOCK TIME: STEP = 0.57 , TOTAL = 6117.0 SECONDS ( 102.0 MIN) CPU UTILIZATION: STEP = 31.82%, TOTAL = 51.78% NSERCH= 57 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -0.9027637894 -0.0694214441 0.0000000000 OXYGEN 8.0 0.6152611188 -0.4823834092 0.0000000000 CARBON 6.0 1.1246189853 -1.6180505766 0.0000000000 CARBON 6.0 0.3381339933 -2.7474188288 0.0000000000 CARBON 6.0 -2.1558295781 -1.3439223956 0.0000000000 OXYGEN 8.0 -1.9070213174 -0.0708441711 0.0000000000 HYDROGEN 1.0 2.2049324930 -1.7353376157 0.0000000000 HYDROGEN 1.0 -3.1388906501 -1.7861594890 0.0000000000 HYDROGEN 1.0 0.3252980311 -3.8131949959 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -0.9027637894 -0.0694214441 0.0000000000 OXYGEN 8.0 0.6152611188 -0.4823834092 0.0000000000 CARBON 6.0 1.1246189853 -1.6180505766 0.0000000000 CARBON 6.0 0.3381339933 -2.7474188288 0.0000000000 CARBON 6.0 -2.1558295781 -1.3439223956 0.0000000000 OXYGEN 8.0 -1.9070213174 -0.0708441711 0.0000000000 HYDROGEN 1.0 2.2049324930 -1.7353376157 0.0000000000 HYDROGEN 1.0 -3.1388906501 -1.7861594890 0.0000000000 HYDROGEN 1.0 0.3252980311 -3.8131949959 0.0000000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 1 2 2.9729043 1.5731933 2 STRETCH 1 6 1.8977735 1.0042585 3 STRETCH 2 3 2.3520715 1.2446627 4 STRETCH 3 4 2.6007129 1.3762381 5 STRETCH 3 7 2.0534927 1.0866616 6 STRETCH 4 5 5.4079377 2.8617576 7 STRETCH 4 9 2.0141710 1.0658535 8 STRETCH 5 6 2.4512840 1.2971637 9 STRETCH 5 8 2.0370358 1.0779530 10 BEND 1 2 3 2.2580216 129.3751092 11 BEND 1 6 5 1.7652185 101.1395712 12 BEND 2 1 6 2.8745647 164.7004225 13 BEND 2 3 4 2.1116771 120.9901856 14 BEND 2 3 7 2.1005543 120.3528987 15 BEND 3 4 5 1.6665129 95.4841569 16 BEND 3 4 9 2.5453343 145.8369118 17 BEND 4 3 7 2.0709539 118.6569157 18 BEND 4 5 6 1.8903758 108.3105546 19 BEND 4 5 8 2.2062725 126.4101043 20 BEND 5 4 9 2.0713381 118.6789313 21 BEND 6 5 8 2.1865370 125.2793411 22 TORSION 1 2 3 4 0.0000000 0.0000000 23 TORSION 1 6 5 4 0.0000000 0.0000000 24 TORSION 2 1 6 5 0.0000000 0.0000000 25 TORSION 2 3 4 5 0.0000000 0.0000000 26 TORSION 3 2 1 6 0.0000000 0.0000000 27 TORSION 3 4 5 6 0.0000000 0.0000000 28 TORSION 7 3 4 9 0.0000000 0.0000000 29 TORSION 8 5 4 9 0.0000000 0.0000000 30 PLA.BEND 1 2 3 7 0.0000000 0.0000000 31 PLA.BEND 1 6 5 8 0.0000000 0.0000000 32 PLA.BEND 2 3 4 9 0.0000000 0.0000000 33 PLA.BEND 3 4 5 8 0.0000000 0.0000000 34 PLA.BEND 5 4 3 7 0.0000000 0.0000000 35 PLA.BEND 6 5 4 9 0.0000000 0.0000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ HYDROGEN OXYGEN CARBON CARBON 1 HYDROGEN 0.0000000 1.5731933 * 2.5511827 * 2.9515246 * 2 OXYGEN 1.5731933 * 0.0000000 1.2446627 * 2.2819257 * 3 CARBON 2.5511827 * 1.2446627 * 0.0000000 1.3762381 * 4 CARBON 2.9515246 * 2.2819257 * 1.3762381 * 0.0000000 5 CARBON 1.7873239 * 2.9019292 * 3.2918823 2.8617576 * 6 OXYGEN 1.0042585 * 2.5556356 * 3.4036290 3.4935332 7 HYDROGEN 3.5260534 2.0240922 * 1.0866616 * 2.1234983 * 8 HYDROGEN 2.8191227 * 3.9741021 4.2668226 3.6074534 9 HYDROGEN 3.9400477 3.3434091 2.3361449 * 1.0658535 * CARBON OXYGEN HYDROGEN HYDROGEN 1 HYDROGEN 1.7873239 * 1.0042585 * 3.5260534 2.8191227 * 2 OXYGEN 2.9019292 * 2.5556356 * 2.0240922 * 3.9741021 3 CARBON 3.2918823 3.4036290 1.0866616 * 4.2668226 4 CARBON 2.8617576 * 3.4935332 2.1234983 * 3.6074534 5 CARBON 0.0000000 1.2971637 * 4.3782932 1.0779530 * 6 OXYGEN 1.2971637 * 0.0000000 4.4360684 2.1118259 * 7 HYDROGEN 4.3782932 4.4360684 0.0000000 5.3440648 8 HYDROGEN 1.0779530 * 2.1118259 * 5.3440648 0.0000000 9 HYDROGEN 3.5004716 4.3575726 2.8018774 * 4.0136612 HYDROGEN 1 HYDROGEN 3.9400477 2 OXYGEN 3.3434091 3 CARBON 2.3361449 * 4 CARBON 1.0658535 * 5 CARBON 3.5004716 6 OXYGEN 4.3575726 7 HYDROGEN 2.8018774 * 8 HYDROGEN 4.0136612 9 HYDROGEN 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.07 , TOTAL = 3167.7 SECONDS ( 52.8 MIN) WALL CLOCK TIME: STEP = 0.21 , TOTAL = 6117.2 SECONDS ( 102.0 MIN) CPU UTILIZATION: STEP = 33.60%, TOTAL = 51.78% CONDITION NUMBER OF OVERLAP MATRIX IS: 2.95452496E+00 ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.17 , TOTAL = 3167.9 SECONDS ( 52.8 MIN) WALL CLOCK TIME: STEP = 0.52 , TOTAL = 6117.8 SECONDS ( 102.0 MIN) CPU UTILIZATION: STEP = 32.91%, TOTAL = 51.78% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.177577661 -265.177577661 0.009034 1.485E-04 1 0.0000 2 -265.178079482 -0.000501821 0.002727 5.476E-05 1 0.0000 3 -265.178135296 -0.000055814 0.000821 7.335E-06 1 0.0000 4 -265.178139451 -0.000004155 0.000533 1.963E-06 1 0.0000 5 -265.178141193 -0.000001742 0.000299 4.237E-06 1 0.0000 6 -265.178141890 -0.000000697 0.000106 7.512E-07 1 0.0000 7 -265.178142000 -0.000000110 0.000070 4.493E-07 1 0.0000 8 -265.178142038 -0.000000039 0.000021 3.175E-08 1 0.0000 9 -265.178142044 -0.000000005 0.000013 5.275E-09 1 0.0000 10 -265.178142045 -0.000000001 0.000004 2.281E-09 1 0.0000 11 -265.178142045 0.000000000 0.000001 1.013E-09 1 0.0000 12 -265.178142045 0.000000000 0.000000 2.624E-10 1 0.0000 13 -265.178142045 0.000000000 0.000000 6.372E-11 1 0.0000 14 -265.178142045 0.000000000 0.000000 1.868E-11 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1781420447 AFTER 14 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 13.93 , TOTAL = 3181.8 SECONDS ( 53.0 MIN) WALL CLOCK TIME: STEP = 30.07 , TOTAL = 6147.8 SECONDS ( 102.5 MIN) CPU UTILIZATION: STEP = 46.33%, TOTAL = 51.76% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.29 , TOTAL = 3182.1 SECONDS ( 53.0 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 6148.1 SECONDS ( 102.5 MIN) CPU UTILIZATION: STEP = 100.51%, TOTAL = 51.76% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.30 , TOTAL = 3182.4 SECONDS ( 53.0 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 6148.4 SECONDS ( 102.5 MIN) CPU UTILIZATION: STEP = 104.51%, TOTAL = 51.76% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.178219497 -265.178219497 0.000046 7.705E-09 1 0.0000 2 -265.178219505 -0.000000007 0.000012 3.555E-09 1 0.0000 3 -265.178219507 -0.000000002 0.000009 3.394E-09 1 0.0000 4 -265.178219508 -0.000000001 0.000003 2.110E-10 1 0.0000 5 -265.178219508 0.000000000 0.000002 3.230E-10 1 0.0000 6 -265.178219508 0.000000000 0.000001 6.626E-11 1 0.0000 7 -265.178219508 0.000000000 0.000000 2.277E-11 1 0.0000 8 -265.178219508 0.000000000 0.000000 1.352E-11 1 0.0000 9 -265.178219508 0.000000000 0.000000 1.985E-12 1 0.0000 10 -265.178219508 0.000000000 0.000000 4.563E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1782195084 AFTER 10 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 10.16 , TOTAL = 3192.6 SECONDS ( 53.2 MIN) WALL CLOCK TIME: STEP = 20.10 , TOTAL = 6168.5 SECONDS ( 102.8 MIN) CPU UTILIZATION: STEP = 50.55%, TOTAL = 51.76% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.13 , TOTAL = 3192.7 SECONDS ( 53.2 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 6168.8 SECONDS ( 102.8 MIN) CPU UTILIZATION: STEP = 45.20%, TOTAL = 51.76% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.14 , TOTAL = 3192.8 SECONDS ( 53.2 MIN) WALL CLOCK TIME: STEP = 0.25 , TOTAL = 6169.0 SECONDS ( 102.8 MIN) CPU UTILIZATION: STEP = 56.66%, TOTAL = 51.76% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.178296867 -265.178296867 0.000046 7.858E-09 1 0.0000 2 -265.178296874 -0.000000007 0.000012 3.743E-09 1 0.0000 3 -265.178296877 -0.000000002 0.000009 3.639E-09 1 0.0000 4 -265.178296878 -0.000000001 0.000003 2.150E-10 1 0.0000 5 -265.178296878 0.000000000 0.000002 3.358E-10 1 0.0000 6 -265.178296878 0.000000000 0.000001 6.993E-11 1 0.0000 7 -265.178296878 0.000000000 0.000000 2.438E-11 1 0.0000 8 -265.178296878 0.000000000 0.000000 1.429E-11 1 0.0000 9 -265.178296878 0.000000000 0.000000 2.065E-12 1 0.0000 10 -265.178296878 0.000000000 0.000000 4.684E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1782968782 AFTER 10 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 9.39 , TOTAL = 3202.2 SECONDS ( 53.4 MIN) WALL CLOCK TIME: STEP = 19.95 , TOTAL = 6189.0 SECONDS ( 103.1 MIN) CPU UTILIZATION: STEP = 47.06%, TOTAL = 51.74% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.31 , TOTAL = 3202.5 SECONDS ( 53.4 MIN) WALL CLOCK TIME: STEP = 0.31 , TOTAL = 6189.3 SECONDS ( 103.2 MIN) CPU UTILIZATION: STEP = 99.23%, TOTAL = 51.74% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.27 , TOTAL = 3202.8 SECONDS ( 53.4 MIN) WALL CLOCK TIME: STEP = 0.26 , TOTAL = 6189.6 SECONDS ( 103.2 MIN) CPU UTILIZATION: STEP = 105.41%, TOTAL = 51.75% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.178083405 -265.178083405 0.000130 4.545E-08 1 0.0000 2 -265.178083458 -0.000000053 0.000034 1.668E-08 1 0.0000 3 -265.178083476 -0.000000018 0.000024 2.346E-08 1 0.0000 4 -265.178083485 -0.000000009 0.000006 1.679E-09 1 0.0000 5 -265.178083486 -0.000000001 0.000005 2.796E-09 1 0.0000 6 -265.178083486 0.000000000 0.000003 4.027E-10 1 0.0000 7 -265.178083486 0.000000000 0.000001 1.367E-10 1 0.0000 8 -265.178083486 0.000000000 0.000000 7.814E-11 1 0.0000 9 -265.178083486 0.000000000 0.000000 1.210E-11 1 0.0000 10 -265.178083486 0.000000000 0.000000 2.070E-12 1 0.0000 11 -265.178083486 0.000000000 0.000000 1.391E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1780834860 AFTER 11 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 12.14 , TOTAL = 3214.9 SECONDS ( 53.6 MIN) WALL CLOCK TIME: STEP = 23.62 , TOTAL = 6213.2 SECONDS ( 103.6 MIN) CPU UTILIZATION: STEP = 51.39%, TOTAL = 51.74% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.17 , TOTAL = 3215.1 SECONDS ( 53.6 MIN) WALL CLOCK TIME: STEP = 0.35 , TOTAL = 6213.5 SECONDS ( 103.6 MIN) CPU UTILIZATION: STEP = 48.65%, TOTAL = 51.74% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.17 , TOTAL = 3215.3 SECONDS ( 53.6 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 6213.8 SECONDS ( 103.6 MIN) CPU UTILIZATION: STEP = 57.79%, TOTAL = 51.74% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.178024846 -265.178024846 0.000039 6.280E-09 1 0.0000 2 -265.178024851 -0.000000005 0.000011 1.376E-09 1 0.0000 3 -265.178024853 -0.000000001 0.000007 2.302E-09 1 0.0000 4 -265.178024853 -0.000000001 0.000003 4.701E-10 1 0.0000 5 -265.178024854 0.000000000 0.000002 3.147E-10 1 0.0000 6 -265.178024854 0.000000000 0.000001 2.909E-11 1 0.0000 7 -265.178024854 0.000000000 0.000000 8.287E-12 1 0.0000 8 -265.178024854 0.000000000 0.000000 4.070E-12 1 0.0000 9 -265.178024854 0.000000000 0.000000 6.740E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1780248536 AFTER 9 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 7.58 , TOTAL = 3222.9 SECONDS ( 53.7 MIN) WALL CLOCK TIME: STEP = 18.08 , TOTAL = 6231.9 SECONDS ( 103.9 MIN) CPU UTILIZATION: STEP = 41.92%, TOTAL = 51.72% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.16 , TOTAL = 3223.0 SECONDS ( 53.7 MIN) WALL CLOCK TIME: STEP = 0.33 , TOTAL = 6232.2 SECONDS ( 103.9 MIN) CPU UTILIZATION: STEP = 47.83%, TOTAL = 51.72% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.16 , TOTAL = 3223.2 SECONDS ( 53.7 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 6232.5 SECONDS ( 103.9 MIN) CPU UTILIZATION: STEP = 54.41%, TOTAL = 51.72% Norm(a2) = 0.1336156955 Norm(b2) = 0.1036921199 Norm(a1) = 0.1352103959 Norm(b1) = 0.1041741185 Alpha(a2,b2) = 0.9961839017 Alpha(a1,b1) = 0.9961088031 Alpha(a1,a2) = 0.9981161834 Alpha(b1,b2) = 0.9984453272 Alpha(a1,b2) = 0.9959623944 Alpha(a2,b1) = 0.9930257059 Lambda 1 = 28.7357614162 Lambda 2 = 2.9659630068 Lambda sc = 3.5061314951 Lambda = 3.0000000000 DELTA ENERGY IS 0.025318650771 NSERCH= 57 ENERGY= -265.1928746 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 HYDROGEN 1.0 0.0194772 -0.0092451 0.0000000 2 OXYGEN 8.0 -0.0213656 0.0048789 0.0000000 3 CARBON 6.0 0.0110062 0.0094193 0.0000000 4 CARBON 6.0 0.0017402 -0.0117063 0.0000000 5 CARBON 6.0 -0.0187354 0.0000851 0.0000000 6 OXYGEN 8.0 0.0078827 0.0067318 0.0000000 7 HYDROGEN 1.0 -0.0006128 0.0011609 0.0000000 8 HYDROGEN 1.0 0.0012514 -0.0014946 0.0000000 9 HYDROGEN 1.0 -0.0006437 0.0001701 0.0000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 SYM.CRD. 2.5602868 0.0123245 2 SYM.CRD. 0.1180109 -0.0026643 3 SYM.CRD. 0.6298214 0.0012662 4 SYM.CRD. 0.0900443 0.0071411 5 SYM.CRD. -3.1861417 0.0026132 6 SYM.CRD. -1.5889991 -0.0064983 7 SYM.CRD. 0.0000000 0.0000000 8 SYM.CRD. 0.0000000 0.0000000 9 SYM.CRD. -0.8954384 0.0036382 10 SYM.CRD. -0.2471988 -0.0112125 11 SYM.CRD. 0.0000000 0.0000000 12 SYM.CRD. -0.4091519 0.0100853 13 SYM.CRD. 0.3158196 0.0111837 14 SYM.CRD. 0.0436451 -0.0084451 15 SYM.CRD. -0.2197479 -0.0050737 16 SYM.CRD. 0.1411987 0.0126801 17 SYM.CRD. 0.4777158 -0.0012229 18 SYM.CRD. 0.0000000 0.0000000 19 SYM.CRD. 0.8437702 -0.0005905 20 SYM.CRD. 0.0000000 0.0000000 21 SYM.CRD. 0.0000000 0.0000000 MAXIMUM GRADIENT = 0.0126801 RMS GRADIENT = 0.0064957 HESSIAN UPDATED USING THE BFGS FORMULA RADIUS OF STEP TAKEN= 0.08052 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00028704 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 5 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 6 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 7 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 8 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 9 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 10 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 11 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 12 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 13 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 14 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 15 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 16 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 17 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 18 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 19 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 20 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 21 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 22 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 23 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00429329 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.11033408 TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.50 , TOTAL = 3223.7 SECONDS ( 53.7 MIN) WALL CLOCK TIME: STEP = 1.00 , TOTAL = 6233.5 SECONDS ( 103.9 MIN) CPU UTILIZATION: STEP = 50.24%, TOTAL = 51.72% NSERCH= 58 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -0.9198183467 -0.0432360729 0.0000000000 OXYGEN 8.0 0.5986709069 -0.4952314639 0.0000000000 CARBON 6.0 1.1269120206 -1.6225892240 0.0000000000 CARBON 6.0 0.3573442759 -2.7590898324 0.0000000000 CARBON 6.0 -2.1408969921 -1.3340999840 0.0000000000 OXYGEN 8.0 -1.9205883745 -0.0541970475 0.0000000000 HYDROGEN 1.0 2.2091098935 -1.7206446179 0.0000000000 HYDROGEN 1.0 -3.1132793288 -1.7992213560 0.0000000000 HYDROGEN 1.0 0.3573454081 -3.8252536960 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -0.9198183467 -0.0432360729 0.0000000000 OXYGEN 8.0 0.5986709069 -0.4952314639 0.0000000000 CARBON 6.0 1.1269120206 -1.6225892240 0.0000000000 CARBON 6.0 0.3573442759 -2.7590898324 0.0000000000 CARBON 6.0 -2.1408969921 -1.3340999840 0.0000000000 OXYGEN 8.0 -1.9205883745 -0.0541970475 0.0000000000 HYDROGEN 1.0 2.2091098935 -1.7206446179 0.0000000000 HYDROGEN 1.0 -3.1132793288 -1.7992213560 0.0000000000 HYDROGEN 1.0 0.3573454081 -3.8252536960 0.0000000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 1 2 2.9939543 1.5843325 2 STRETCH 1 6 1.8912946 1.0008301 3 STRETCH 2 3 2.3526703 1.2449796 4 STRETCH 3 4 2.5937259 1.3725408 5 STRETCH 3 7 2.0534350 1.0866311 6 STRETCH 4 5 5.4349930 2.8760747 7 STRETCH 4 9 2.0147576 1.0661639 8 STRETCH 5 6 2.4542350 1.2987253 9 STRETCH 5 8 2.0369329 1.0778986 10 BEND 1 2 3 2.2982915 131.6824026 11 BEND 1 6 5 1.7522072 100.3940781 12 BEND 2 1 6 2.8413308 162.7962624 13 BEND 2 3 4 2.1081903 120.7904042 14 BEND 2 3 7 2.0993426 120.2834723 15 BEND 3 4 5 1.6476450 94.4031069 16 BEND 3 4 9 2.5463746 145.8965176 17 BEND 4 3 7 2.0756524 118.9261235 18 BEND 4 5 6 1.9187058 109.9337459 19 BEND 4 5 8 2.1770611 124.7364137 20 BEND 5 4 9 2.0891657 119.7003756 21 BEND 6 5 8 2.1874184 125.3298403 22 TORSION 1 2 3 4 0.0000000 0.0000000 23 TORSION 1 6 5 4 0.0000000 0.0000000 24 TORSION 2 1 6 5 0.0000000 0.0000000 25 TORSION 2 3 4 5 0.0000000 0.0000000 26 TORSION 3 2 1 6 0.0000000 0.0000000 27 TORSION 3 4 5 6 0.0000000 0.0000000 28 TORSION 7 3 4 9 0.0000000 0.0000000 29 TORSION 8 5 4 9 0.0000000 0.0000000 30 PLA.BEND 1 2 3 7 0.0000000 0.0000000 31 PLA.BEND 1 6 5 8 0.0000000 0.0000000 32 PLA.BEND 2 3 4 9 0.0000000 0.0000000 33 PLA.BEND 3 4 5 8 0.0000000 0.0000000 34 PLA.BEND 5 4 3 7 0.0000000 0.0000000 35 PLA.BEND 6 5 4 9 0.0000000 0.0000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ HYDROGEN OXYGEN CARBON CARBON 1 HYDROGEN 0.0000000 1.5843325 * 2.5852392 * 3.0011674 2 OXYGEN 1.5843325 * 0.0000000 1.2449796 * 2.2766847 * 3 CARBON 2.5852392 * 1.2449796 * 0.0000000 1.3725408 * 4 CARBON 3.0011674 2.2766847 * 1.3725408 * 0.0000000 5 CARBON 1.7768969 * 2.8651235 * 3.2805185 2.8760747 * 6 OXYGEN 1.0008301 * 2.5575728 * 3.4274061 3.5363006 7 HYDROGEN 3.5501960 2.0236480 * 1.0866311 * 2.1230649 * 8 HYDROGEN 2.8097607 * 3.9343315 4.2438687 3.6009132 9 HYDROGEN 3.9918423 3.3387552 2.3332303 * 1.0661639 * CARBON OXYGEN HYDROGEN HYDROGEN 1 HYDROGEN 1.7768969 * 1.0008301 * 3.5501960 2.8097607 * 2 OXYGEN 2.8651235 * 2.5575728 * 2.0236480 * 3.9343315 3 CARBON 3.2805185 3.4274061 1.0866311 * 4.2438687 4 CARBON 2.8760747 * 3.5363006 2.1230649 * 3.6009132 5 CARBON 0.0000000 1.2987253 * 4.3671474 1.0778986 * 6 OXYGEN 1.2987253 * 0.0000000 4.4532522 2.1136749 * 7 HYDROGEN 4.3671474 4.4532522 0.0000000 5.3229692 8 HYDROGEN 1.0778986 * 2.1136749 * 5.3229692 0.0000000 9 HYDROGEN 3.5280394 4.4056612 2.8032858 * 4.0187116 HYDROGEN 1 HYDROGEN 3.9918423 2 OXYGEN 3.3387552 3 CARBON 2.3332303 * 4 CARBON 1.0661639 * 5 CARBON 3.5280394 6 OXYGEN 4.4056612 7 HYDROGEN 2.8032858 * 8 HYDROGEN 4.0187116 9 HYDROGEN 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.10 , TOTAL = 3223.8 SECONDS ( 53.7 MIN) WALL CLOCK TIME: STEP = 0.21 , TOTAL = 6233.7 SECONDS ( 103.9 MIN) CPU UTILIZATION: STEP = 47.90%, TOTAL = 51.72% CONDITION NUMBER OF OVERLAP MATRIX IS: 2.95739889E+00 ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.23 , TOTAL = 3224.0 SECONDS ( 53.7 MIN) WALL CLOCK TIME: STEP = 0.46 , TOTAL = 6234.2 SECONDS ( 103.9 MIN) CPU UTILIZATION: STEP = 50.01%, TOTAL = 51.72% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.173927977 -265.173927977 0.009072 1.502E-04 1 0.0000 2 -265.174433018 -0.000505040 0.002706 5.669E-05 1 0.0000 3 -265.174490043 -0.000057025 0.000795 7.812E-06 1 0.0000 4 -265.174494343 -0.000004301 0.000551 2.358E-06 1 0.0000 5 -265.174496179 -0.000001835 0.000313 4.853E-06 1 0.0000 6 -265.174496896 -0.000000717 0.000106 7.875E-07 1 0.0000 7 -265.174497008 -0.000000112 0.000070 4.827E-07 1 0.0000 8 -265.174497050 -0.000000042 0.000022 3.439E-08 1 0.0000 9 -265.174497055 -0.000000005 0.000014 6.256E-09 1 0.0000 10 -265.174497056 -0.000000001 0.000003 2.262E-09 1 0.0000 11 -265.174497056 0.000000000 0.000001 9.737E-10 1 0.0000 12 -265.174497056 0.000000000 0.000000 2.215E-10 1 0.0000 13 -265.174497056 0.000000000 0.000000 5.983E-11 1 0.0000 14 -265.174497056 0.000000000 0.000000 1.646E-11 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1744970563 AFTER 14 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 13.53 , TOTAL = 3237.5 SECONDS ( 54.0 MIN) WALL CLOCK TIME: STEP = 27.26 , TOTAL = 6261.5 SECONDS ( 104.4 MIN) CPU UTILIZATION: STEP = 49.64%, TOTAL = 51.71% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.16 , TOTAL = 3237.7 SECONDS ( 54.0 MIN) WALL CLOCK TIME: STEP = 0.31 , TOTAL = 6261.8 SECONDS ( 104.4 MIN) CPU UTILIZATION: STEP = 51.05%, TOTAL = 51.71% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.14 , TOTAL = 3237.8 SECONDS ( 54.0 MIN) WALL CLOCK TIME: STEP = 0.26 , TOTAL = 6262.0 SECONDS ( 104.4 MIN) CPU UTILIZATION: STEP = 54.88%, TOTAL = 51.71% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.174574245 -265.174574245 0.000046 7.820E-09 1 0.0000 2 -265.174574252 -0.000000007 0.000012 3.552E-09 1 0.0000 3 -265.174574254 -0.000000002 0.000009 3.498E-09 1 0.0000 4 -265.174574255 -0.000000001 0.000003 2.143E-10 1 0.0000 5 -265.174574256 0.000000000 0.000002 3.302E-10 1 0.0000 6 -265.174574256 0.000000000 0.000001 6.833E-11 1 0.0000 7 -265.174574256 0.000000000 0.000000 2.159E-11 1 0.0000 8 -265.174574256 0.000000000 0.000000 1.352E-11 1 0.0000 9 -265.174574256 0.000000000 0.000000 1.993E-12 1 0.0000 10 -265.174574256 0.000000000 0.000000 4.360E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1745742557 AFTER 10 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 11.58 , TOTAL = 3249.4 SECONDS ( 54.2 MIN) WALL CLOCK TIME: STEP = 20.75 , TOTAL = 6282.8 SECONDS ( 104.7 MIN) CPU UTILIZATION: STEP = 55.81%, TOTAL = 51.72% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.35 , TOTAL = 3249.8 SECONDS ( 54.2 MIN) WALL CLOCK TIME: STEP = 0.35 , TOTAL = 6283.1 SECONDS ( 104.7 MIN) CPU UTILIZATION: STEP = 100.97%, TOTAL = 51.72% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.31 , TOTAL = 3250.1 SECONDS ( 54.2 MIN) WALL CLOCK TIME: STEP = 0.31 , TOTAL = 6283.4 SECONDS ( 104.7 MIN) CPU UTILIZATION: STEP = 99.34%, TOTAL = 51.72% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.174651351 -265.174651351 0.000047 7.971E-09 1 0.0000 2 -265.174651358 -0.000000007 0.000012 3.734E-09 1 0.0000 3 -265.174651360 -0.000000003 0.000009 3.753E-09 1 0.0000 4 -265.174651362 -0.000000001 0.000003 2.191E-10 1 0.0000 5 -265.174651362 0.000000000 0.000002 3.450E-10 1 0.0000 6 -265.174651362 0.000000000 0.000001 7.197E-11 1 0.0000 7 -265.174651362 0.000000000 0.000000 2.301E-11 1 0.0000 8 -265.174651362 0.000000000 0.000000 1.435E-11 1 0.0000 9 -265.174651362 0.000000000 0.000000 2.071E-12 1 0.0000 10 -265.174651362 0.000000000 0.000000 4.487E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1746513618 AFTER 10 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 8.83 , TOTAL = 3258.9 SECONDS ( 54.3 MIN) WALL CLOCK TIME: STEP = 19.23 , TOTAL = 6302.7 SECONDS ( 105.0 MIN) CPU UTILIZATION: STEP = 45.92%, TOTAL = 51.71% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.29 , TOTAL = 3259.2 SECONDS ( 54.3 MIN) WALL CLOCK TIME: STEP = 0.30 , TOTAL = 6303.0 SECONDS ( 105.0 MIN) CPU UTILIZATION: STEP = 96.52%, TOTAL = 51.71% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.30 , TOTAL = 3259.5 SECONDS ( 54.3 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 6303.2 SECONDS ( 105.1 MIN) CPU UTILIZATION: STEP = 104.12%, TOTAL = 51.71% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.174437678 -265.174437678 0.000132 4.595E-08 1 0.0000 2 -265.174437731 -0.000000053 0.000036 1.672E-08 1 0.0000 3 -265.174437749 -0.000000018 0.000024 2.386E-08 1 0.0000 4 -265.174437758 -0.000000009 0.000007 1.710E-09 1 0.0000 5 -265.174437759 -0.000000001 0.000005 2.820E-09 1 0.0000 6 -265.174437760 0.000000000 0.000003 4.160E-10 1 0.0000 7 -265.174437760 0.000000000 0.000001 1.361E-10 1 0.0000 8 -265.174437760 0.000000000 0.000000 7.593E-11 1 0.0000 9 -265.174437760 0.000000000 0.000000 1.204E-11 1 0.0000 10 -265.174437760 0.000000000 0.000000 2.445E-12 1 0.0000 11 -265.174437760 0.000000000 0.000000 1.196E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1744377596 AFTER 11 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 10.80 , TOTAL = 3270.3 SECONDS ( 54.5 MIN) WALL CLOCK TIME: STEP = 21.02 , TOTAL = 6324.3 SECONDS ( 105.4 MIN) CPU UTILIZATION: STEP = 51.38%, TOTAL = 51.71% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.32 , TOTAL = 3270.6 SECONDS ( 54.5 MIN) WALL CLOCK TIME: STEP = 0.31 , TOTAL = 6324.6 SECONDS ( 105.4 MIN) CPU UTILIZATION: STEP = 101.79%, TOTAL = 51.71% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.27 , TOTAL = 3270.9 SECONDS ( 54.5 MIN) WALL CLOCK TIME: STEP = 0.26 , TOTAL = 6324.8 SECONDS ( 105.4 MIN) CPU UTILIZATION: STEP = 105.45%, TOTAL = 51.72% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.174378381 -265.174378381 0.000039 6.130E-09 1 0.0000 2 -265.174378386 -0.000000005 0.000011 1.352E-09 1 0.0000 3 -265.174378387 -0.000000001 0.000007 2.232E-09 1 0.0000 4 -265.174378388 -0.000000001 0.000003 4.774E-10 1 0.0000 5 -265.174378388 0.000000000 0.000002 3.069E-10 1 0.0000 6 -265.174378388 0.000000000 0.000001 2.953E-11 1 0.0000 7 -265.174378388 0.000000000 0.000000 8.489E-12 1 0.0000 8 -265.174378388 0.000000000 0.000000 3.943E-12 1 0.0000 9 -265.174378388 0.000000000 0.000000 7.072E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1743783879 AFTER 9 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 9.54 , TOTAL = 3280.4 SECONDS ( 54.7 MIN) WALL CLOCK TIME: STEP = 17.80 , TOTAL = 6342.6 SECONDS ( 105.7 MIN) CPU UTILIZATION: STEP = 53.59%, TOTAL = 51.72% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.12 , TOTAL = 3280.6 SECONDS ( 54.7 MIN) WALL CLOCK TIME: STEP = 0.35 , TOTAL = 6343.0 SECONDS ( 105.7 MIN) CPU UTILIZATION: STEP = 33.95%, TOTAL = 51.72% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.09 , TOTAL = 3280.6 SECONDS ( 54.7 MIN) WALL CLOCK TIME: STEP = 0.26 , TOTAL = 6343.2 SECONDS ( 105.7 MIN) CPU UTILIZATION: STEP = 35.14%, TOTAL = 51.72% Norm(a2) = 0.1327540522 Norm(b2) = 0.1030048729 Norm(a1) = 0.1336156955 Norm(b1) = 0.1036921199 Alpha(a2,b2) = 0.9964877027 Alpha(a1,b1) = 0.9961839017 Alpha(a1,a2) = 0.9980436811 Alpha(b1,b2) = 0.9981952670 Alpha(a1,b2) = 0.9960883172 Alpha(a2,b1) = 0.9928703672 Lambda 1 = 27.9178936222 Lambda 2 = 2.7377169495 Lambda sc = 3.0030977740 Lambda = 3.0000000000 DELTA ENERGY IS 0.023982595710 NSERCH= 58 ENERGY= -265.1935528 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 HYDROGEN 1.0 0.0193525 -0.0099482 0.0000000 2 OXYGEN 8.0 -0.0204694 0.0055846 0.0000000 3 CARBON 6.0 0.0095959 0.0078186 0.0000000 4 CARBON 6.0 0.0031597 -0.0103691 0.0000000 5 CARBON 6.0 -0.0191325 0.0011406 0.0000000 6 OXYGEN 8.0 0.0072760 0.0061984 0.0000000 7 HYDROGEN 1.0 -0.0005926 0.0011800 0.0000000 8 HYDROGEN 1.0 0.0014846 -0.0016666 0.0000000 9 HYDROGEN 1.0 -0.0006743 0.0000618 0.0000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 SYM.CRD. 2.5622317 0.0113961 2 SYM.CRD. 0.1203244 -0.0019546 3 SYM.CRD. 0.6233090 0.0016637 4 SYM.CRD. 0.0635855 0.0070999 5 SYM.CRD. -3.1947356 0.0030116 6 SYM.CRD. -1.6042121 -0.0063861 7 SYM.CRD. 0.0000000 0.0000000 8 SYM.CRD. 0.0000000 0.0000000 9 SYM.CRD. -0.8859021 0.0032227 10 SYM.CRD. -0.2349077 -0.0110090 11 SYM.CRD. 0.0000000 0.0000000 12 SYM.CRD. -0.4202535 0.0098655 13 SYM.CRD. 0.3065143 0.0104910 14 SYM.CRD. 0.0451527 -0.0087787 15 SYM.CRD. -0.2272513 -0.0058451 16 SYM.CRD. 0.1431501 0.0120599 17 SYM.CRD. 0.4668658 -0.0000757 18 SYM.CRD. 0.0000000 0.0000000 19 SYM.CRD. 0.8550318 -0.0000381 20 SYM.CRD. 0.0000000 0.0000000 21 SYM.CRD. 0.0000000 0.0000000 MAXIMUM GRADIENT = 0.0120599 RMS GRADIENT = 0.0062958 HESSIAN UPDATED USING THE BFGS FORMULA RADIUS OF STEP TAKEN= 0.07889 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00026178 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00483752 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.13909948 TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.06 , TOTAL = 3280.7 SECONDS ( 54.7 MIN) WALL CLOCK TIME: STEP = 0.16 , TOTAL = 6343.4 SECONDS ( 105.7 MIN) CPU UTILIZATION: STEP = 37.60%, TOTAL = 51.72% NSERCH= 59 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -0.9369440294 -0.0238187331 0.0000000000 OXYGEN 8.0 0.5839973719 -0.5101514048 0.0000000000 CARBON 6.0 1.1303509401 -1.6272559135 0.0000000000 CARBON 6.0 0.3784573623 -2.7688614225 0.0000000000 CARBON 6.0 -2.1289531427 -1.3231067378 0.0000000000 OXYGEN 8.0 -1.9360136933 -0.0372737787 0.0000000000 HYDROGEN 1.0 2.2140499520 -1.7067385069 0.0000000000 HYDROGEN 1.0 -3.0886416587 -1.8127784322 0.0000000000 HYDROGEN 1.0 0.3880339794 -3.8357949045 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -0.9369440294 -0.0238187331 0.0000000000 OXYGEN 8.0 0.5839973719 -0.5101514048 0.0000000000 CARBON 6.0 1.1303509401 -1.6272559135 0.0000000000 CARBON 6.0 0.3784573623 -2.7688614225 0.0000000000 CARBON 6.0 -2.1289531427 -1.3231067378 0.0000000000 OXYGEN 8.0 -1.9360136933 -0.0372737787 0.0000000000 HYDROGEN 1.0 2.2140499520 -1.7067385069 0.0000000000 HYDROGEN 1.0 -3.0886416587 -1.8127784322 0.0000000000 HYDROGEN 1.0 0.3880339794 -3.8357949045 0.0000000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 1 2 3.0175215 1.5968037 2 STRETCH 1 6 1.8881391 0.9991603 3 STRETCH 2 3 2.3499749 1.2435533 4 STRETCH 3 4 2.5831988 1.3669700 5 STRETCH 3 7 2.0533949 1.0866099 6 STRETCH 4 5 5.4695454 2.8943590 7 STRETCH 4 9 2.0162931 1.0669765 8 STRETCH 5 6 2.4570740 1.3002277 9 STRETCH 5 8 2.0359817 1.0773952 10 BEND 1 2 3 2.3351530 133.7944119 11 BEND 1 6 5 1.7332021 99.3051652 12 BEND 2 1 6 2.8186428 161.4963357 13 BEND 2 3 4 2.1043022 120.5676368 14 BEND 2 3 7 2.0988826 120.2571149 15 BEND 3 4 5 1.6301827 93.4025903 16 BEND 3 4 9 2.5502002 146.1157094 17 BEND 4 3 7 2.0800005 119.1752483 18 BEND 4 5 6 1.9448878 111.4338601 19 BEND 4 5 8 2.1467560 123.0000594 20 BEND 5 4 9 2.1028024 120.4817003 21 BEND 6 5 8 2.1915415 125.5660805 22 TORSION 1 2 3 4 0.0000000 0.0000000 23 TORSION 1 6 5 4 0.0000000 0.0000009 24 TORSION 2 1 6 5 0.0000000 0.0000000 25 TORSION 2 3 4 5 0.0000000 0.0000000 26 TORSION 3 2 1 6 0.0000000 0.0000000 27 TORSION 3 4 5 6 0.0000000 0.0000000 28 TORSION 7 3 4 9 0.0000000 0.0000000 29 TORSION 8 5 4 9 0.0000000 0.0000000 30 PLA.BEND 1 2 3 7 0.0000000 0.0000000 31 PLA.BEND 1 6 5 8 0.0000000 0.0000000 32 PLA.BEND 2 3 4 9 0.0000000 0.0000000 33 PLA.BEND 3 4 5 8 0.0000000 0.0000000 34 PLA.BEND 5 4 3 7 0.0000000 0.0000000 35 PLA.BEND 6 5 4 9 0.0000000 0.0000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ HYDROGEN OXYGEN CARBON CARBON 1 HYDROGEN 0.0000000 1.5968037 * 2.6162414 * 3.0439350 2 OXYGEN 1.5968037 * 0.0000000 1.2435533 * 2.2680427 * 3 CARBON 2.6162414 * 1.2435533 * 0.0000000 1.3669700 * 4 CARBON 3.0439350 2.2680427 * 1.3669700 * 0.0000000 5 CARBON 1.7632456 * 2.8321364 * 3.2734645 2.8943590 * 6 OXYGEN 0.9991603 * 2.5639947 * 3.4540752 3.5802720 7 HYDROGEN 3.5722517 2.0221009 * 1.0866099 * 2.1207322 * 8 HYDROGEN 2.7982458 * 3.8968083 4.2230696 3.5965081 9 HYDROGEN 4.0356820 3.3314121 2.3299526 * 1.0669765 * CARBON OXYGEN HYDROGEN HYDROGEN 1 HYDROGEN 1.7632456 * 0.9991603 * 3.5722517 2.7982458 * 2 OXYGEN 2.8321364 * 2.5639947 * 2.0221009 * 3.8968083 3 CARBON 3.2734645 3.4540752 1.0866099 * 4.2230696 4 CARBON 2.8943590 * 3.5802720 2.1207322 * 3.5965081 5 CARBON 0.0000000 1.3002277 * 4.3599139 1.0773952 * 6 OXYGEN 1.3002277 * 0.0000000 4.4732696 2.1168297 * 7 HYDROGEN 4.3599139 4.4732696 0.0000000 5.3037518 8 HYDROGEN 1.0773952 * 2.1168297 * 5.3037518 0.0000000 9 HYDROGEN 3.5565188 4.4530844 2.8048557 * 4.0224208 HYDROGEN 1 HYDROGEN 4.0356820 2 OXYGEN 3.3314121 3 CARBON 2.3299526 * 4 CARBON 1.0669765 * 5 CARBON 3.5565188 6 OXYGEN 4.4530844 7 HYDROGEN 2.8048557 * 8 HYDROGEN 4.0224208 9 HYDROGEN 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.07 , TOTAL = 3280.8 SECONDS ( 54.7 MIN) WALL CLOCK TIME: STEP = 0.21 , TOTAL = 6343.6 SECONDS ( 105.7 MIN) CPU UTILIZATION: STEP = 33.46%, TOTAL = 51.72% CONDITION NUMBER OF OVERLAP MATRIX IS: 2.96473676E+00 ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.15 , TOTAL = 3280.9 SECONDS ( 54.7 MIN) WALL CLOCK TIME: STEP = 0.48 , TOTAL = 6344.1 SECONDS ( 105.7 MIN) CPU UTILIZATION: STEP = 31.11%, TOTAL = 51.72% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.169120522 -265.169120522 0.008677 1.466E-04 1 0.0000 2 -265.169605688 -0.000485166 0.002558 5.718E-05 1 0.0000 3 -265.169662302 -0.000056614 0.000620 7.548E-06 1 0.0000 4 -265.169666026 -0.000003724 0.000515 4.128E-06 1 0.0000 5 -265.169667785 -0.000001760 0.000280 4.947E-06 1 0.0000 6 -265.169668369 -0.000000583 0.000088 7.555E-07 1 0.0000 7 -265.169668480 -0.000000111 0.000059 4.113E-07 1 0.0000 8 -265.169668520 -0.000000040 0.000019 3.307E-08 1 0.0000 9 -265.169668524 -0.000000004 0.000010 8.218E-09 1 0.0000 10 -265.169668525 -0.000000001 0.000004 1.235E-09 1 0.0000 11 -265.169668525 0.000000000 0.000001 5.737E-10 1 0.0000 12 -265.169668525 0.000000000 0.000000 1.764E-10 1 0.0000 13 -265.169668525 0.000000000 0.000000 4.844E-11 1 0.0000 14 -265.169668525 0.000000000 0.000000 1.566E-11 1 0.0000 15 -265.169668525 0.000000000 0.000000 4.712E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1696685249 AFTER 15 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 13.97 , TOTAL = 3294.9 SECONDS ( 54.9 MIN) WALL CLOCK TIME: STEP = 28.48 , TOTAL = 6372.6 SECONDS ( 106.2 MIN) CPU UTILIZATION: STEP = 49.04%, TOTAL = 51.70% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.17 , TOTAL = 3295.1 SECONDS ( 54.9 MIN) WALL CLOCK TIME: STEP = 0.33 , TOTAL = 6372.9 SECONDS ( 106.2 MIN) CPU UTILIZATION: STEP = 51.72%, TOTAL = 51.70% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.16 , TOTAL = 3295.2 SECONDS ( 54.9 MIN) WALL CLOCK TIME: STEP = 0.30 , TOTAL = 6373.2 SECONDS ( 106.2 MIN) CPU UTILIZATION: STEP = 52.63%, TOTAL = 51.70% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.169745479 -265.169745479 0.000047 7.891E-09 1 0.0000 2 -265.169745486 -0.000000007 0.000013 3.574E-09 1 0.0000 3 -265.169745488 -0.000000002 0.000009 3.639E-09 1 0.0000 4 -265.169745490 -0.000000001 0.000003 2.135E-10 1 0.0000 5 -265.169745490 0.000000000 0.000002 3.190E-10 1 0.0000 6 -265.169745490 0.000000000 0.000001 7.117E-11 1 0.0000 7 -265.169745490 0.000000000 0.000000 2.148E-11 1 0.0000 8 -265.169745490 0.000000000 0.000000 1.306E-11 1 0.0000 9 -265.169745490 0.000000000 0.000000 2.131E-12 1 0.0000 10 -265.169745490 0.000000000 0.000000 5.300E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1697454898 AFTER 10 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 10.15 , TOTAL = 3305.4 SECONDS ( 55.1 MIN) WALL CLOCK TIME: STEP = 20.22 , TOTAL = 6393.4 SECONDS ( 106.6 MIN) CPU UTILIZATION: STEP = 50.20%, TOTAL = 51.70% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.29 , TOTAL = 3305.7 SECONDS ( 55.1 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 6393.7 SECONDS ( 106.6 MIN) CPU UTILIZATION: STEP = 100.91%, TOTAL = 51.70% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.29 , TOTAL = 3306.0 SECONDS ( 55.1 MIN) WALL CLOCK TIME: STEP = 0.28 , TOTAL = 6394.0 SECONDS ( 106.6 MIN) CPU UTILIZATION: STEP = 103.55%, TOTAL = 51.70% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.169822351 -265.169822351 0.000047 7.983E-09 1 0.0000 2 -265.169822358 -0.000000007 0.000013 3.692E-09 1 0.0000 3 -265.169822360 -0.000000003 0.000009 3.831E-09 1 0.0000 4 -265.169822362 -0.000000001 0.000003 2.219E-10 1 0.0000 5 -265.169822362 0.000000000 0.000002 3.396E-10 1 0.0000 6 -265.169822362 0.000000000 0.000001 7.412E-11 1 0.0000 7 -265.169822362 0.000000000 0.000000 2.250E-11 1 0.0000 8 -265.169822362 0.000000000 0.000000 1.380E-11 1 0.0000 9 -265.169822362 0.000000000 0.000000 2.183E-12 1 0.0000 10 -265.169822362 0.000000000 0.000000 5.309E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1698223619 AFTER 10 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 9.68 , TOTAL = 3315.6 SECONDS ( 55.3 MIN) WALL CLOCK TIME: STEP = 19.31 , TOTAL = 6413.3 SECONDS ( 106.9 MIN) CPU UTILIZATION: STEP = 50.13%, TOTAL = 51.70% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.28 , TOTAL = 3315.9 SECONDS ( 55.3 MIN) WALL CLOCK TIME: STEP = 0.28 , TOTAL = 6413.6 SECONDS ( 106.9 MIN) CPU UTILIZATION: STEP = 98.72%, TOTAL = 51.70% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.28 , TOTAL = 3316.2 SECONDS ( 55.3 MIN) WALL CLOCK TIME: STEP = 0.26 , TOTAL = 6413.9 SECONDS ( 106.9 MIN) CPU UTILIZATION: STEP = 106.03%, TOTAL = 51.70% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.169608159 -265.169608159 0.000134 4.622E-08 1 0.0000 2 -265.169608212 -0.000000053 0.000037 1.674E-08 1 0.0000 3 -265.169608230 -0.000000018 0.000024 2.426E-08 1 0.0000 4 -265.169608239 -0.000000009 0.000007 1.741E-09 1 0.0000 5 -265.169608240 -0.000000001 0.000005 2.784E-09 1 0.0000 6 -265.169608241 0.000000000 0.000003 4.380E-10 1 0.0000 7 -265.169608241 0.000000000 0.000001 1.416E-10 1 0.0000 8 -265.169608241 0.000000000 0.000000 7.441E-11 1 0.0000 9 -265.169608241 0.000000000 0.000000 1.215E-11 1 0.0000 10 -265.169608241 0.000000000 0.000000 5.120E-12 1 0.0000 11 -265.169608241 0.000000000 0.000000 6.502E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1696082407 AFTER 11 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 9.80 , TOTAL = 3326.0 SECONDS ( 55.4 MIN) WALL CLOCK TIME: STEP = 21.31 , TOTAL = 6435.2 SECONDS ( 107.3 MIN) CPU UTILIZATION: STEP = 45.99%, TOTAL = 51.68% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.14 , TOTAL = 3326.1 SECONDS ( 55.4 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 6435.5 SECONDS ( 107.3 MIN) CPU UTILIZATION: STEP = 48.33%, TOTAL = 51.68% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.15 , TOTAL = 3326.3 SECONDS ( 55.4 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 6435.7 SECONDS ( 107.3 MIN) CPU UTILIZATION: STEP = 52.07%, TOTAL = 51.68% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.169547873 -265.169547873 0.000040 6.036E-09 1 0.0000 2 -265.169547878 -0.000000005 0.000011 1.339E-09 1 0.0000 3 -265.169547879 -0.000000001 0.000007 2.209E-09 1 0.0000 4 -265.169547880 -0.000000001 0.000003 4.925E-10 1 0.0000 5 -265.169547880 0.000000000 0.000002 3.071E-10 1 0.0000 6 -265.169547880 0.000000000 0.000001 3.149E-11 1 0.0000 7 -265.169547880 0.000000000 0.000000 9.352E-12 1 0.0000 8 -265.169547880 0.000000000 0.000000 4.182E-12 1 0.0000 9 -265.169547880 0.000000000 0.000000 7.945E-13 1 0.0000 10 -265.169547880 0.000000000 0.000000 6.985E-14 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1695478801 AFTER 10 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 11.09 , TOTAL = 3337.4 SECONDS ( 55.6 MIN) WALL CLOCK TIME: STEP = 19.80 , TOTAL = 6455.5 SECONDS ( 107.6 MIN) CPU UTILIZATION: STEP = 56.01%, TOTAL = 51.70% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.34 , TOTAL = 3337.7 SECONDS ( 55.6 MIN) WALL CLOCK TIME: STEP = 0.34 , TOTAL = 6455.9 SECONDS ( 107.6 MIN) CPU UTILIZATION: STEP = 101.35%, TOTAL = 51.70% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.32 , TOTAL = 3338.0 SECONDS ( 55.6 MIN) WALL CLOCK TIME: STEP = 0.34 , TOTAL = 6456.2 SECONDS ( 107.6 MIN) CPU UTILIZATION: STEP = 95.22%, TOTAL = 51.70% Norm(a2) = 0.1313660098 Norm(b2) = 0.1020212534 Norm(a1) = 0.1327540522 Norm(b1) = 0.1030048729 Alpha(a2,b2) = 0.9967236392 Alpha(a1,b1) = 0.9964877027 Alpha(a1,a2) = 0.9968044365 Alpha(b1,b2) = 0.9963975340 Alpha(a1,b2) = 0.9957219951 Alpha(a2,b1) = 0.9908789602 Lambda 1 = 27.0604227348 Lambda 2 = 2.0152842943 Lambda sc = 0.0000000000 Lambda = 3.0000000000 DELTA ENERGY IS 0.022354239353 NSERCH= 59 ENERGY= -265.1941108 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 HYDROGEN 1.0 0.0198992 -0.0117239 0.0000000 2 OXYGEN 8.0 -0.0171498 0.0024258 0.0000000 3 CARBON 6.0 0.0076293 0.0079050 0.0000000 4 CARBON 6.0 0.0034153 -0.0067570 0.0000000 5 CARBON 6.0 -0.0216597 0.0031178 0.0000000 6 OXYGEN 8.0 0.0056519 0.0068982 0.0000000 7 HYDROGEN 1.0 -0.0006103 0.0015414 0.0000000 8 HYDROGEN 1.0 0.0029187 -0.0029014 0.0000000 9 HYDROGEN 1.0 -0.0000946 -0.0005058 0.0000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 SYM.CRD. 2.5639137 0.0089558 2 SYM.CRD. 0.1229665 -0.0005249 3 SYM.CRD. 0.6214869 0.0052390 4 SYM.CRD. 0.0371266 0.0075852 5 SYM.CRD. -3.2021980 0.0054821 6 SYM.CRD. -1.6220776 -0.0092006 7 SYM.CRD. 0.0000000 0.0000000 8 SYM.CRD. 0.0000000 0.0000000 9 SYM.CRD. -0.8811159 0.0014843 10 SYM.CRD. -0.2250520 -0.0099946 11 SYM.CRD. 0.0000000 0.0000000 12 SYM.CRD. -0.4323898 0.0101856 13 SYM.CRD. 0.2983517 0.0077708 14 SYM.CRD. 0.0452904 -0.0096393 15 SYM.CRD. -0.2351200 -0.0058813 16 SYM.CRD. 0.1448565 0.0128526 17 SYM.CRD. 0.4591092 0.0011210 18 SYM.CRD. 0.0000000 0.0000000 19 SYM.CRD. 0.8690187 0.0006657 20 SYM.CRD. 0.0000000 0.0000000 21 SYM.CRD. 0.0000000 0.0000000 MAXIMUM GRADIENT = 0.0128526 RMS GRADIENT = 0.0063275 HESSIAN UPDATED USING THE BFGS FORMULA RADIUS OF STEP TAKEN= 0.08094 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00029888 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 5 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 6 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 7 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 8 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 9 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 10 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 11 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 12 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 13 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 14 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 15 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 16 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 17 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 18 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 19 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 20 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 21 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 22 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 23 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 24 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 25 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 26 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 27 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 28 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 29 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 30 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 31 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 32 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 33 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 34 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 35 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 36 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 37 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 38 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 39 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 40 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 41 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 42 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 43 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 44 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 45 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 46 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 47 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 48 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 49 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 50 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 51 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 52 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 53 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 54 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 55 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 56 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 57 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 58 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 59 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 60 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 61 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 62 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 63 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 64 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 65 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 66 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 67 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 68 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 69 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 70 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00389157 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.09564106 TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 2.84 , TOTAL = 3340.9 SECONDS ( 55.7 MIN) WALL CLOCK TIME: STEP = 2.85 , TOTAL = 6459.1 SECONDS ( 107.7 MIN) CPU UTILIZATION: STEP = 99.66%, TOTAL = 51.72% NSERCH= 60 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -0.9207510613 -0.0511127807 0.0000000000 OXYGEN 8.0 0.6015862816 -0.4970596870 0.0000000000 CARBON 6.0 1.1284643583 -1.6231432457 0.0000000000 CARBON 6.0 0.3601785051 -2.7575878310 0.0000000000 CARBON 6.0 -2.1454936995 -1.3329137427 0.0000000000 OXYGEN 8.0 -1.9231044018 -0.0533490048 0.0000000000 HYDROGEN 1.0 2.2107006736 -1.7220012654 0.0000000000 HYDROGEN 1.0 -3.1160193779 -1.8007737392 0.0000000000 HYDROGEN 1.0 0.3555915664 -3.8243235935 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -0.9207510613 -0.0511127807 0.0000000000 OXYGEN 8.0 0.6015862816 -0.4970596870 0.0000000000 CARBON 6.0 1.1284643583 -1.6231432457 0.0000000000 CARBON 6.0 0.3601785051 -2.7575878310 0.0000000000 CARBON 6.0 -2.1454936995 -1.3329137427 0.0000000000 OXYGEN 8.0 -1.9231044018 -0.0533490048 0.0000000000 HYDROGEN 1.0 2.2107006736 -1.7220012654 0.0000000000 HYDROGEN 1.0 -3.1160193779 -1.8007737392 0.0000000000 HYDROGEN 1.0 0.3555915664 -3.8243235935 0.0000000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 1 2 2.9976914 1.5863101 2 STRETCH 1 6 1.8941779 1.0023558 3 STRETCH 2 3 2.3493974 1.2432476 4 STRETCH 3 4 2.5891506 1.3701196 5 STRETCH 3 7 2.0536448 1.0867421 6 STRETCH 4 5 5.4469002 2.8823757 7 STRETCH 4 9 2.0158569 1.0667456 8 STRETCH 5 6 2.4542753 1.2987467 9 STRETCH 5 8 2.0360103 1.0774104 10 BEND 1 2 3 2.2933870 131.4013982 11 BEND 1 6 5 1.7451091 99.9873864 12 BEND 2 1 6 2.8543985 163.5449849 13 BEND 2 3 4 2.1086815 120.8185501 14 BEND 2 3 7 2.0995171 120.2934673 15 BEND 3 4 5 1.6490842 94.4855649 16 BEND 3 4 9 2.5506089 146.1391274 17 BEND 4 3 7 2.0749867 118.8879826 18 BEND 4 5 6 1.9157103 109.7621155 19 BEND 4 5 8 2.1753970 124.6410652 20 BEND 5 4 9 2.0834922 119.3753077 21 BEND 6 5 8 2.1920780 125.5968193 22 TORSION 1 2 3 4 0.0000000 0.0000000 23 TORSION 1 6 5 4 0.0000000 0.0000009 24 TORSION 2 1 6 5 0.0000000 0.0000000 25 TORSION 2 3 4 5 0.0000000 0.0000000 26 TORSION 3 2 1 6 0.0000000 0.0000000 27 TORSION 3 4 5 6 0.0000000 0.0000000 28 TORSION 7 3 4 9 0.0000000 0.0000009 29 TORSION 8 5 4 9 0.0000000 0.0000000 30 PLA.BEND 1 2 3 7 0.0000000 0.0000000 31 PLA.BEND 1 6 5 8 0.0000000 0.0000000 32 PLA.BEND 2 3 4 9 0.0000000 0.0000000 33 PLA.BEND 3 4 5 8 0.0000000 0.0000000 34 PLA.BEND 5 4 3 7 0.0000000 0.0000000 35 PLA.BEND 6 5 4 9 0.0000000 0.0000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ HYDROGEN OXYGEN CARBON CARBON 1 HYDROGEN 0.0000000 1.5863101 * 2.5827434 * 2.9942925 * 2 OXYGEN 1.5863101 * 0.0000000 1.2432476 * 2.2733819 * 3 CARBON 2.5827434 * 1.2432476 * 0.0000000 1.3701196 * 4 CARBON 2.9942925 * 2.2733819 * 1.3701196 * 0.0000000 5 CARBON 1.7728531 * 2.8714283 * 3.2867970 2.8823757 * 6 OXYGEN 1.0023558 * 2.5633849 * 3.4316652 3.5392497 7 HYDROGEN 3.5493462 2.0223083 * 1.0867421 * 2.1205829 * 8 HYDROGEN 2.8072258 * 3.9395764 4.2481990 3.6054743 9 HYDROGEN 3.9832362 3.3363451 2.3329225 * 1.0667456 * CARBON OXYGEN HYDROGEN HYDROGEN 1 HYDROGEN 1.7728531 * 1.0023558 * 3.5493462 2.8072258 * 2 OXYGEN 2.8714283 * 2.5633849 * 2.0223083 * 3.9395764 3 CARBON 3.2867970 3.4316652 1.0867421 * 4.2481990 4 CARBON 2.8823757 * 3.5392497 2.1205829 * 3.6054743 5 CARBON 0.0000000 1.2987467 * 4.3735362 1.0774104 * 6 OXYGEN 1.2987467 * 0.0000000 4.4578857 2.1157834 * 7 HYDROGEN 4.3735362 4.4578857 0.0000000 5.3273025 8 HYDROGEN 1.0774104 * 2.1157834 * 5.3273025 0.0000000 9 HYDROGEN 3.5302338 4.4059851 2.8037812 * 4.0183127 HYDROGEN 1 HYDROGEN 3.9832362 2 OXYGEN 3.3363451 3 CARBON 2.3329225 * 4 CARBON 1.0667456 * 5 CARBON 3.5302338 6 OXYGEN 4.4059851 7 HYDROGEN 2.8037812 * 8 HYDROGEN 4.0183127 9 HYDROGEN 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.21 , TOTAL = 3341.1 SECONDS ( 55.7 MIN) WALL CLOCK TIME: STEP = 0.21 , TOTAL = 6459.3 SECONDS ( 107.7 MIN) CPU UTILIZATION: STEP = 100.76%, TOTAL = 51.73% CONDITION NUMBER OF OVERLAP MATRIX IS: 2.96257642E+00 ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.50 , TOTAL = 3341.6 SECONDS ( 55.7 MIN) WALL CLOCK TIME: STEP = 0.49 , TOTAL = 6459.8 SECONDS ( 107.7 MIN) CPU UTILIZATION: STEP = 101.03%, TOTAL = 51.73% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.172657750 -265.172657750 0.009382 1.573E-04 1 0.0000 2 -265.173186616 -0.000528866 0.002815 5.890E-05 1 0.0000 3 -265.173245901 -0.000059285 0.000824 7.260E-06 1 0.0000 4 -265.173250172 -0.000004270 0.000509 2.066E-06 1 0.0000 5 -265.173251825 -0.000001653 0.000282 3.913E-06 1 0.0000 6 -265.173252411 -0.000000586 0.000099 7.611E-07 1 0.0000 7 -265.173252514 -0.000000103 0.000074 4.961E-07 1 0.0000 8 -265.173252555 -0.000000041 0.000024 4.253E-08 1 0.0000 9 -265.173252561 -0.000000006 0.000012 7.097E-09 1 0.0000 10 -265.173252562 -0.000000001 0.000003 1.984E-09 1 0.0000 11 -265.173252562 0.000000000 0.000001 8.762E-10 1 0.0000 12 -265.173252562 0.000000000 0.000000 1.894E-10 1 0.0000 13 -265.173252562 0.000000000 0.000000 4.763E-11 1 0.0000 14 -265.173252562 0.000000000 0.000000 1.325E-11 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1732525623 AFTER 14 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 20.04 , TOTAL = 3361.6 SECONDS ( 56.0 MIN) WALL CLOCK TIME: STEP = 33.46 , TOTAL = 6493.2 SECONDS ( 108.2 MIN) CPU UTILIZATION: STEP = 59.90%, TOTAL = 51.77% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.15 , TOTAL = 3361.8 SECONDS ( 56.0 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 6493.5 SECONDS ( 108.2 MIN) CPU UTILIZATION: STEP = 52.18%, TOTAL = 51.77% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.13 , TOTAL = 3361.9 SECONDS ( 56.0 MIN) WALL CLOCK TIME: STEP = 0.26 , TOTAL = 6493.8 SECONDS ( 108.2 MIN) CPU UTILIZATION: STEP = 50.76%, TOTAL = 51.77% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.173329880 -265.173329880 0.000047 8.069E-09 1 0.0000 2 -265.173329887 -0.000000007 0.000012 3.815E-09 1 0.0000 3 -265.173329890 -0.000000002 0.000009 3.832E-09 1 0.0000 4 -265.173329891 -0.000000001 0.000003 2.054E-10 1 0.0000 5 -265.173329891 0.000000000 0.000002 3.139E-10 1 0.0000 6 -265.173329891 0.000000000 0.000001 7.164E-11 1 0.0000 7 -265.173329891 0.000000000 0.000000 2.286E-11 1 0.0000 8 -265.173329891 0.000000000 0.000000 1.432E-11 1 0.0000 9 -265.173329891 0.000000000 0.000000 2.176E-12 1 0.0000 10 -265.173329891 0.000000000 0.000000 5.217E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1733298913 AFTER 10 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 10.23 , TOTAL = 3372.1 SECONDS ( 56.2 MIN) WALL CLOCK TIME: STEP = 19.53 , TOTAL = 6513.3 SECONDS ( 108.6 MIN) CPU UTILIZATION: STEP = 52.39%, TOTAL = 51.77% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.14 , TOTAL = 3372.3 SECONDS ( 56.2 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 6513.6 SECONDS ( 108.6 MIN) CPU UTILIZATION: STEP = 48.51%, TOTAL = 51.77% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.14 , TOTAL = 3372.4 SECONDS ( 56.2 MIN) WALL CLOCK TIME: STEP = 0.26 , TOTAL = 6513.8 SECONDS ( 108.6 MIN) CPU UTILIZATION: STEP = 54.66%, TOTAL = 51.77% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.173407116 -265.173407116 0.000047 7.982E-09 1 0.0000 2 -265.173407123 -0.000000007 0.000012 3.750E-09 1 0.0000 3 -265.173407126 -0.000000003 0.000009 3.807E-09 1 0.0000 4 -265.173407127 -0.000000001 0.000003 2.201E-10 1 0.0000 5 -265.173407127 0.000000000 0.000002 3.429E-10 1 0.0000 6 -265.173407127 0.000000000 0.000001 7.228E-11 1 0.0000 7 -265.173407127 0.000000000 0.000000 2.308E-11 1 0.0000 8 -265.173407127 0.000000000 0.000000 1.457E-11 1 0.0000 9 -265.173407127 0.000000000 0.000000 2.170E-12 1 0.0000 10 -265.173407127 0.000000000 0.000000 4.958E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1734071270 AFTER 10 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 10.97 , TOTAL = 3383.4 SECONDS ( 56.4 MIN) WALL CLOCK TIME: STEP = 19.73 , TOTAL = 6533.6 SECONDS ( 108.9 MIN) CPU UTILIZATION: STEP = 55.60%, TOTAL = 51.78% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.15 , TOTAL = 3383.5 SECONDS ( 56.4 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 6533.9 SECONDS ( 108.9 MIN) CPU UTILIZATION: STEP = 52.18%, TOTAL = 51.78% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.15 , TOTAL = 3383.7 SECONDS ( 56.4 MIN) WALL CLOCK TIME: STEP = 0.30 , TOTAL = 6534.2 SECONDS ( 108.9 MIN) CPU UTILIZATION: STEP = 50.49%, TOTAL = 51.78% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.173192859 -265.173192859 0.000133 4.604E-08 1 0.0000 2 -265.173192912 -0.000000053 0.000036 1.681E-08 1 0.0000 3 -265.173192930 -0.000000018 0.000024 2.411E-08 1 0.0000 4 -265.173192939 -0.000000009 0.000007 1.707E-09 1 0.0000 5 -265.173192940 -0.000000001 0.000005 2.802E-09 1 0.0000 6 -265.173192941 0.000000000 0.000003 4.198E-10 1 0.0000 7 -265.173192941 0.000000000 0.000001 1.385E-10 1 0.0000 8 -265.173192941 0.000000000 0.000000 7.749E-11 1 0.0000 9 -265.173192941 0.000000000 0.000000 1.263E-11 1 0.0000 10 -265.173192941 0.000000000 0.000000 2.921E-12 1 0.0000 11 -265.173192941 0.000000000 0.000000 1.218E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1731929406 AFTER 11 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 11.16 , TOTAL = 3394.8 SECONDS ( 56.6 MIN) WALL CLOCK TIME: STEP = 21.23 , TOTAL = 6555.4 SECONDS ( 109.3 MIN) CPU UTILIZATION: STEP = 52.56%, TOTAL = 51.79% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.17 , TOTAL = 3395.0 SECONDS ( 56.6 MIN) WALL CLOCK TIME: STEP = 0.35 , TOTAL = 6555.7 SECONDS ( 109.3 MIN) CPU UTILIZATION: STEP = 48.63%, TOTAL = 51.79% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.15 , TOTAL = 3395.2 SECONDS ( 56.6 MIN) WALL CLOCK TIME: STEP = 0.28 , TOTAL = 6556.0 SECONDS ( 109.3 MIN) CPU UTILIZATION: STEP = 53.37%, TOTAL = 51.79% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.173133236 -265.173133236 0.000039 6.096E-09 1 0.0000 2 -265.173133241 -0.000000005 0.000011 1.345E-09 1 0.0000 3 -265.173133243 -0.000000001 0.000007 2.221E-09 1 0.0000 4 -265.173133243 -0.000000001 0.000003 4.787E-10 1 0.0000 5 -265.173133243 0.000000000 0.000002 3.080E-10 1 0.0000 6 -265.173133243 0.000000000 0.000001 2.999E-11 1 0.0000 7 -265.173133243 0.000000000 0.000000 8.696E-12 1 0.0000 8 -265.173133243 0.000000000 0.000000 4.084E-12 1 0.0000 9 -265.173133243 0.000000000 0.000000 7.512E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1731332434 AFTER 9 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 9.50 , TOTAL = 3404.7 SECONDS ( 56.7 MIN) WALL CLOCK TIME: STEP = 18.26 , TOTAL = 6574.3 SECONDS ( 109.6 MIN) CPU UTILIZATION: STEP = 52.03%, TOTAL = 51.79% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.29 , TOTAL = 3405.0 SECONDS ( 56.7 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 6574.6 SECONDS ( 109.6 MIN) CPU UTILIZATION: STEP = 100.52%, TOTAL = 51.79% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.33 , TOTAL = 3405.3 SECONDS ( 56.8 MIN) WALL CLOCK TIME: STEP = 0.32 , TOTAL = 6574.9 SECONDS ( 109.6 MIN) CPU UTILIZATION: STEP = 103.11%, TOTAL = 51.79% Norm(a2) = 0.1319925325 Norm(b2) = 0.1021012347 Norm(a1) = 0.1313660098 Norm(b1) = 0.1020212534 Alpha(a2,b2) = 0.9969190599 Alpha(a1,b1) = 0.9967236392 Alpha(a1,a2) = 0.9978139203 Alpha(b1,b2) = 0.9983375213 Alpha(a1,b2) = 0.9934380240 Alpha(a2,b1) = 0.9964816923 Lambda 1 = 27.7731148204 Lambda 2 = 1.0868545170 Lambda sc = 2.6369671301 Lambda = 2.6369671301 DELTA ENERGY IS 0.023722621109 NSERCH= 60 ENERGY= -265.2020032 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 HYDROGEN 1.0 0.0194918 -0.0110153 0.0000000 2 OXYGEN 8.0 -0.0199374 0.0021553 0.0000000 3 CARBON 6.0 0.0104146 0.0040902 0.0000000 4 CARBON 6.0 0.0098693 -0.0086262 0.0000000 5 CARBON 6.0 -0.0253851 0.0053090 0.0000000 6 OXYGEN 8.0 0.0034596 0.0105075 0.0000000 7 HYDROGEN 1.0 -0.0007659 0.0014894 0.0000000 8 HYDROGEN 1.0 0.0028888 -0.0032971 0.0000000 9 HYDROGEN 1.0 -0.0000357 -0.0006128 0.0000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 SYM.CRD. 2.5624449 0.0110717 2 SYM.CRD. 0.1207610 0.0016958 3 SYM.CRD. 0.6288979 0.0062681 4 SYM.CRD. 0.0635855 0.0018106 5 SYM.CRD. -3.1936886 0.0019299 6 SYM.CRD. -1.6078286 -0.0127171 7 SYM.CRD. 0.0000000 0.0000000 8 SYM.CRD. 0.0000000 0.0000000 9 SYM.CRD. -0.8918526 0.0018147 10 SYM.CRD. -0.2381818 -0.0098666 11 SYM.CRD. 0.0000000 0.0000000 12 SYM.CRD. -0.4218653 0.0065428 13 SYM.CRD. 0.3082355 0.0093437 14 SYM.CRD. 0.0438963 -0.0115134 15 SYM.CRD. -0.2280325 -0.0087939 16 SYM.CRD. 0.1428448 0.0128566 17 SYM.CRD. 0.4716258 0.0023745 18 SYM.CRD. 0.0000000 0.0000000 19 SYM.CRD. 0.8596312 0.0022532 20 SYM.CRD. 0.0000000 0.0000000 21 SYM.CRD. 0.0000000 0.0000000 MAXIMUM GRADIENT = 0.0128566 RMS GRADIENT = 0.0067264 HESSIAN UPDATED USING THE BFGS FORMULA RADIUS OF STEP TAKEN= 0.08151 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00031228 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 5 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 6 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 7 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 8 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 9 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00370641 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.09366785 TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.35 , TOTAL = 3405.6 SECONDS ( 56.8 MIN) WALL CLOCK TIME: STEP = 0.35 , TOTAL = 6575.2 SECONDS ( 109.6 MIN) CPU UTILIZATION: STEP = 99.30%, TOTAL = 51.79% NSERCH= 61 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -0.9369057747 -0.0241512135 0.0000000000 OXYGEN 8.0 0.5846717593 -0.5100279851 0.0000000000 CARBON 6.0 1.1300695423 -1.6273523678 0.0000000000 CARBON 6.0 0.3769660658 -2.7680330049 0.0000000000 CARBON 6.0 -2.1280790481 -1.3231047708 0.0000000000 OXYGEN 8.0 -1.9362516718 -0.0377871920 0.0000000000 HYDROGEN 1.0 2.2140733227 -1.7074819159 0.0000000000 HYDROGEN 1.0 -3.0858065241 -1.8155767529 0.0000000000 HYDROGEN 1.0 0.3889105684 -3.8344699981 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -0.9369057747 -0.0241512135 0.0000000000 OXYGEN 8.0 0.5846717593 -0.5100279851 0.0000000000 CARBON 6.0 1.1300695423 -1.6273523678 0.0000000000 CARBON 6.0 0.3769660658 -2.7680330049 0.0000000000 CARBON 6.0 -2.1280790481 -1.3231047708 0.0000000000 OXYGEN 8.0 -1.9362516718 -0.0377871920 0.0000000000 HYDROGEN 1.0 2.2140733227 -1.7074819159 0.0000000000 HYDROGEN 1.0 -3.0858065241 -1.8155767529 0.0000000000 HYDROGEN 1.0 0.3889105684 -3.8344699981 0.0000000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 1 2 3.0184044 1.5972709 2 STRETCH 1 6 1.8886657 0.9994389 3 STRETCH 2 3 2.3495553 1.2433312 4 STRETCH 3 4 2.5829984 1.3668640 5 STRETCH 3 7 2.0540591 1.0869613 6 STRETCH 4 5 5.4648930 2.8918971 7 STRETCH 4 9 2.0154001 1.0665039 8 STRETCH 5 6 2.4557998 1.2995534 9 STRETCH 5 8 2.0350959 1.0769264 10 BEND 1 2 3 2.3339916 133.7278674 11 BEND 1 6 5 1.7325920 99.2702081 12 BEND 2 1 6 2.8188587 161.5087039 13 BEND 2 3 4 2.1039591 120.5479755 14 BEND 2 3 7 2.0986874 120.2459327 15 BEND 3 4 5 1.6311332 93.4570454 16 BEND 3 4 9 2.5468645 145.9245859 17 BEND 4 3 7 2.0805388 119.2060918 18 BEND 4 5 6 1.9458362 111.4881996 19 BEND 4 5 8 2.1434512 122.8107087 20 BEND 5 4 9 2.1051877 120.6183687 21 BEND 6 5 8 2.1938979 125.7010917 22 TORSION 1 2 3 4 0.0000000 0.0000000 23 TORSION 1 6 5 4 0.0000000 0.0000009 24 TORSION 2 1 6 5 0.0000000 0.0000000 25 TORSION 2 3 4 5 0.0000000 0.0000000 26 TORSION 3 2 1 6 0.0000000 0.0000000 27 TORSION 3 4 5 6 0.0000000 0.0000000 28 TORSION 7 3 4 9 0.0000000 0.0000000 29 TORSION 8 5 4 9 0.0000000 0.0000000 30 PLA.BEND 1 2 3 7 0.0000000 0.0000000 31 PLA.BEND 1 6 5 8 0.0000000 0.0000000 32 PLA.BEND 2 3 4 9 0.0000000 0.0000000 33 PLA.BEND 3 4 5 8 0.0000000 0.0000000 34 PLA.BEND 5 4 3 7 0.0000000 0.0000000 35 PLA.BEND 6 5 4 9 0.0000000 0.0000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ HYDROGEN OXYGEN CARBON CARBON 1 HYDROGEN 0.0000000 1.5972709 * 2.6158442 * 3.0422272 2 OXYGEN 1.5972709 * 0.0000000 1.2433312 * 2.2675379 * 3 CARBON 2.6158442 * 1.2433312 * 0.0000000 1.3668640 * 4 CARBON 3.0422272 2.2675379 * 1.3668640 * 0.0000000 5 CARBON 1.7624341 * 2.8319800 * 3.2723232 2.8918971 * 6 OXYGEN 0.9994389 * 2.5647741 * 3.4538447 3.5784380 7 HYDROGEN 3.5724322 2.0220894 * 1.0869613 * 2.1212571 * 8 HYDROGEN 2.7976740 * 3.8957500 4.2200758 3.5913740 9 HYDROGEN 4.0343919 3.3302008 2.3282364 * 1.0665039 * CARBON OXYGEN HYDROGEN HYDROGEN 1 HYDROGEN 1.7624341 * 0.9994389 * 3.5724322 2.7976740 * 2 OXYGEN 2.8319800 * 2.5647741 * 2.0220894 * 3.8957500 3 CARBON 3.2723232 3.4538447 1.0869613 * 4.2200758 4 CARBON 2.8918971 * 3.5784380 2.1212571 * 3.5913740 5 CARBON 0.0000000 1.2995534 * 4.3591321 1.0769264 * 6 OXYGEN 1.2995534 * 0.0000000 4.4735979 2.1170763 * 7 HYDROGEN 4.3591321 4.4735979 0.0000000 5.3009821 8 HYDROGEN 1.0769264 * 2.1170763 * 5.3009821 0.0000000 9 HYDROGEN 3.5555860 4.4520984 2.8027303 * 4.0186551 HYDROGEN 1 HYDROGEN 4.0343919 2 OXYGEN 3.3302008 3 CARBON 2.3282364 * 4 CARBON 1.0665039 * 5 CARBON 3.5555860 6 OXYGEN 4.4520984 7 HYDROGEN 2.8027303 * 8 HYDROGEN 4.0186551 9 HYDROGEN 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.22 , TOTAL = 3405.9 SECONDS ( 56.8 MIN) WALL CLOCK TIME: STEP = 0.21 , TOTAL = 6575.4 SECONDS ( 109.6 MIN) CPU UTILIZATION: STEP = 103.47%, TOTAL = 51.80% CONDITION NUMBER OF OVERLAP MATRIX IS: 2.96387158E+00 ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.49 , TOTAL = 3406.3 SECONDS ( 56.8 MIN) WALL CLOCK TIME: STEP = 0.50 , TOTAL = 6575.9 SECONDS ( 109.6 MIN) CPU UTILIZATION: STEP = 98.82%, TOTAL = 51.80% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.169403266 -265.169403266 0.008808 1.598E-04 1 0.0000 2 -265.169940863 -0.000537596 0.002620 5.775E-05 1 0.0000 3 -265.170001161 -0.000060298 0.000726 6.818E-06 1 0.0000 4 -265.170004816 -0.000003655 0.000458 1.600E-06 1 0.0000 5 -265.170006265 -0.000001449 0.000218 2.476E-06 1 0.0000 6 -265.170006668 -0.000000403 0.000083 6.516E-07 1 0.0000 7 -265.170006746 -0.000000078 0.000062 4.315E-07 1 0.0000 8 -265.170006779 -0.000000033 0.000026 4.879E-08 1 0.0000 9 -265.170006785 -0.000000006 0.000013 8.134E-09 1 0.0000 10 -265.170006786 -0.000000001 0.000003 2.072E-09 1 0.0000 11 -265.170006786 0.000000000 0.000001 6.330E-10 1 0.0000 12 -265.170006787 0.000000000 0.000000 1.260E-10 1 0.0000 13 -265.170006786 0.000000000 0.000000 2.297E-11 1 0.0000 14 -265.170006787 0.000000000 0.000000 7.352E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1700067865 AFTER 14 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 14.76 , TOTAL = 3421.1 SECONDS ( 57.0 MIN) WALL CLOCK TIME: STEP = 27.33 , TOTAL = 6603.3 SECONDS ( 110.1 MIN) CPU UTILIZATION: STEP = 54.00%, TOTAL = 51.81% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.14 , TOTAL = 3421.3 SECONDS ( 57.0 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 6603.6 SECONDS ( 110.1 MIN) CPU UTILIZATION: STEP = 49.04%, TOTAL = 51.81% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.14 , TOTAL = 3421.4 SECONDS ( 57.0 MIN) WALL CLOCK TIME: STEP = 0.26 , TOTAL = 6603.8 SECONDS ( 110.1 MIN) CPU UTILIZATION: STEP = 54.66%, TOTAL = 51.81% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.170083650 -265.170083650 0.000043 7.166E-09 1 0.0000 2 -265.170083657 -0.000000006 0.000012 3.221E-09 1 0.0000 3 -265.170083659 -0.000000002 0.000008 3.050E-09 1 0.0000 4 -265.170083660 -0.000000001 0.000003 1.853E-10 1 0.0000 5 -265.170083660 0.000000000 0.000002 2.638E-10 1 0.0000 6 -265.170083660 0.000000000 0.000001 6.249E-11 1 0.0000 7 -265.170083660 0.000000000 0.000000 1.861E-11 1 0.0000 8 -265.170083660 0.000000000 0.000000 1.112E-11 1 0.0000 9 -265.170083660 0.000000000 0.000000 1.934E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1700836601 AFTER 9 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 8.91 , TOTAL = 3430.3 SECONDS ( 57.2 MIN) WALL CLOCK TIME: STEP = 17.66 , TOTAL = 6621.5 SECONDS ( 110.4 MIN) CPU UTILIZATION: STEP = 50.44%, TOTAL = 51.81% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.28 , TOTAL = 3430.6 SECONDS ( 57.2 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 6621.8 SECONDS ( 110.4 MIN) CPU UTILIZATION: STEP = 96.72%, TOTAL = 51.81% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.29 , TOTAL = 3430.9 SECONDS ( 57.2 MIN) WALL CLOCK TIME: STEP = 0.28 , TOTAL = 6622.0 SECONDS ( 110.4 MIN) CPU UTILIZATION: STEP = 104.67%, TOTAL = 51.81% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.170160428 -265.170160428 0.000044 7.259E-09 1 0.0000 2 -265.170160435 -0.000000007 0.000012 3.349E-09 1 0.0000 3 -265.170160437 -0.000000002 0.000008 3.242E-09 1 0.0000 4 -265.170160438 -0.000000001 0.000003 1.916E-10 1 0.0000 5 -265.170160438 0.000000000 0.000002 2.804E-10 1 0.0000 6 -265.170160438 0.000000000 0.000001 6.532E-11 1 0.0000 7 -265.170160438 0.000000000 0.000000 1.934E-11 1 0.0000 8 -265.170160438 0.000000000 0.000000 1.195E-11 1 0.0000 9 -265.170160438 0.000000000 0.000000 2.016E-12 1 0.0000 10 -265.170160438 0.000000000 0.000000 5.193E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1701604383 AFTER 10 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 10.34 , TOTAL = 3441.2 SECONDS ( 57.4 MIN) WALL CLOCK TIME: STEP = 18.75 , TOTAL = 6640.8 SECONDS ( 110.7 MIN) CPU UTILIZATION: STEP = 55.15%, TOTAL = 51.82% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.15 , TOTAL = 3441.4 SECONDS ( 57.4 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 6641.1 SECONDS ( 110.7 MIN) CPU UTILIZATION: STEP = 52.14%, TOTAL = 51.82% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.17 , TOTAL = 3441.5 SECONDS ( 57.4 MIN) WALL CLOCK TIME: STEP = 0.38 , TOTAL = 6641.5 SECONDS ( 110.7 MIN) CPU UTILIZATION: STEP = 44.61%, TOTAL = 51.82% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.169946559 -265.169946559 0.000130 4.421E-08 1 0.0000 2 -265.169946610 -0.000000051 0.000036 1.591E-08 1 0.0000 3 -265.169946627 -0.000000017 0.000024 2.254E-08 1 0.0000 4 -265.169946636 -0.000000008 0.000007 1.625E-09 1 0.0000 5 -265.169946637 -0.000000001 0.000004 2.602E-09 1 0.0000 6 -265.169946637 0.000000000 0.000003 4.155E-10 1 0.0000 7 -265.169946637 0.000000000 0.000001 1.301E-10 1 0.0000 8 -265.169946637 0.000000000 0.000000 7.064E-11 1 0.0000 9 -265.169946637 0.000000000 0.000000 1.177E-11 1 0.0000 10 -265.169946637 0.000000000 0.000000 5.127E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1699466370 AFTER 10 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 10.32 , TOTAL = 3451.8 SECONDS ( 57.5 MIN) WALL CLOCK TIME: STEP = 19.23 , TOTAL = 6660.7 SECONDS ( 111.0 MIN) CPU UTILIZATION: STEP = 53.66%, TOTAL = 51.82% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.32 , TOTAL = 3452.2 SECONDS ( 57.5 MIN) WALL CLOCK TIME: STEP = 0.33 , TOTAL = 6661.0 SECONDS ( 111.0 MIN) CPU UTILIZATION: STEP = 97.99%, TOTAL = 51.83% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.30 , TOTAL = 3452.5 SECONDS ( 57.5 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 6661.3 SECONDS ( 111.0 MIN) CPU UTILIZATION: STEP = 102.01%, TOTAL = 51.83% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.169886405 -265.169886405 0.000044 6.667E-09 1 0.0000 2 -265.169886411 -0.000000006 0.000012 1.474E-09 1 0.0000 3 -265.169886412 -0.000000002 0.000008 2.618E-09 1 0.0000 4 -265.169886413 -0.000000001 0.000003 5.379E-10 1 0.0000 5 -265.169886413 0.000000000 0.000002 3.493E-10 1 0.0000 6 -265.169886413 0.000000000 0.000001 3.606E-11 1 0.0000 7 -265.169886413 0.000000000 0.000000 1.171E-11 1 0.0000 8 -265.169886413 0.000000000 0.000000 5.211E-12 1 0.0000 9 -265.169886413 0.000000000 0.000000 9.645E-13 1 0.0000 10 -265.169886413 0.000000000 0.000000 8.251E-14 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1698864135 AFTER 10 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 10.00 , TOTAL = 3462.5 SECONDS ( 57.7 MIN) WALL CLOCK TIME: STEP = 20.62 , TOTAL = 6681.9 SECONDS ( 111.4 MIN) CPU UTILIZATION: STEP = 48.50%, TOTAL = 51.82% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.17 , TOTAL = 3462.6 SECONDS ( 57.7 MIN) WALL CLOCK TIME: STEP = 0.35 , TOTAL = 6682.3 SECONDS ( 111.4 MIN) CPU UTILIZATION: STEP = 49.04%, TOTAL = 51.82% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.17 , TOTAL = 3462.8 SECONDS ( 57.7 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 6682.6 SECONDS ( 111.4 MIN) CPU UTILIZATION: STEP = 57.81%, TOTAL = 51.82% Norm(a2) = 0.1302931167 Norm(b2) = 0.1033427777 Norm(a1) = 0.1319925325 Norm(b1) = 0.1021012347 Alpha(a2,b2) = 0.9912660926 Alpha(a1,b1) = 0.9969190599 Alpha(a1,a2) = 0.9965676569 Alpha(b1,b2) = 0.9977600359 Alpha(a1,b2) = 0.9955165188 Alpha(a2,b1) = 0.9914853534 Lambda 1 = 26.4793666769 Lambda 2 = 3.6831691996 Lambda sc = 0.0000000000 Lambda = 3.0000000000 DELTA ENERGY IS 0.022412218940 NSERCH= 61 ENERGY= -265.1941262 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 HYDROGEN 1.0 0.0217411 -0.0107229 0.0000000 2 OXYGEN 8.0 -0.0153019 -0.0042229 0.0000000 3 CARBON 6.0 0.0167234 0.0151767 0.0000000 4 CARBON 6.0 -0.0140565 -0.0109963 0.0000000 5 CARBON 6.0 -0.0349796 0.0073778 0.0000000 6 OXYGEN 8.0 0.0110830 0.0084509 0.0000000 7 HYDROGEN 1.0 0.0002743 0.0042998 0.0000000 8 HYDROGEN 1.0 0.0086367 -0.0091359 0.0000000 9 HYDROGEN 1.0 0.0058795 -0.0002271 0.0000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 SYM.CRD. 2.5614852 0.0091209 2 SYM.CRD. 0.1229664 -0.0020751 3 SYM.CRD. 0.6220204 0.0111058 4 SYM.CRD. 0.0371266 0.0132134 5 SYM.CRD. -3.2015475 0.0058146 6 SYM.CRD. -1.6225892 -0.0201098 7 SYM.CRD. 0.0000000 0.0000000 8 SYM.CRD. 0.0000000 0.0000000 9 SYM.CRD. -0.8811889 0.0019451 10 SYM.CRD. -0.2237357 -0.0050349 11 SYM.CRD. 0.0000000 0.0000000 12 SYM.CRD. -0.4304222 0.0197047 13 SYM.CRD. 0.2979127 0.0067652 14 SYM.CRD. 0.0468164 -0.0041039 15 SYM.CRD. -0.2356519 -0.0072702 16 SYM.CRD. 0.1441736 0.0229102 17 SYM.CRD. 0.4580026 -0.0031191 18 SYM.CRD. 0.0000000 0.0000000 19 SYM.CRD. 0.8680790 -0.0011923 20 SYM.CRD. 0.0000000 0.0000000 21 SYM.CRD. 0.0000000 0.0000000 MAXIMUM GRADIENT = 0.0229102 RMS GRADIENT = 0.0094932 HESSIAN UPDATED USING THE BFGS FORMULA RADIUS OF STEP TAKEN= 0.10135 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00048310 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000005 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 5 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 6 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 7 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00471860 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.08289322 TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.16 , TOTAL = 3463.0 SECONDS ( 57.7 MIN) WALL CLOCK TIME: STEP = 0.34 , TOTAL = 6682.9 SECONDS ( 111.4 MIN) CPU UTILIZATION: STEP = 47.56%, TOTAL = 51.82% NSERCH= 62 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -0.9236095922 -0.0671794744 0.0000000000 OXYGEN 8.0 0.6057317260 -0.4992141387 0.0000000000 CARBON 6.0 1.1317562661 -1.6250442263 0.0000000000 CARBON 6.0 0.3649903368 -2.7551881600 0.0000000000 CARBON 6.0 -2.1547042243 -1.3298275770 0.0000000000 OXYGEN 8.0 -1.9261381310 -0.0529112680 0.0000000000 HYDROGEN 1.0 2.2154622686 -1.7222418716 0.0000000000 HYDROGEN 1.0 -3.1216395733 -1.8029486734 0.0000000000 HYDROGEN 1.0 0.3548432779 -3.8212801213 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -0.9236095922 -0.0671794744 0.0000000000 OXYGEN 8.0 0.6057317260 -0.4992141387 0.0000000000 CARBON 6.0 1.1317562661 -1.6250442263 0.0000000000 CARBON 6.0 0.3649903368 -2.7551881600 0.0000000000 CARBON 6.0 -2.1547042243 -1.3298275770 0.0000000000 OXYGEN 8.0 -1.9261381310 -0.0529112680 0.0000000000 HYDROGEN 1.0 2.2154622686 -1.7222418716 0.0000000000 HYDROGEN 1.0 -3.1216395733 -1.8029486734 0.0000000000 HYDROGEN 1.0 0.3548432779 -3.8212801213 0.0000000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 1 2 3.0031419 1.5891944 2 STRETCH 1 6 1.8946961 1.0026301 3 STRETCH 2 3 2.3482803 1.2426565 4 STRETCH 3 4 2.5808118 1.3657069 5 STRETCH 3 7 2.0561279 1.0880561 6 STRETCH 4 5 5.4705898 2.8949117 7 STRETCH 4 9 2.0147129 1.0661403 8 STRETCH 5 6 2.4513743 1.2972115 9 STRETCH 5 8 2.0342508 1.0764792 10 BEND 1 2 3 2.2832110 130.8183537 11 BEND 1 6 5 1.7336878 99.3329916 12 BEND 2 1 6 2.8805010 165.0405529 13 BEND 2 3 4 2.1083729 120.8008675 14 BEND 2 3 7 2.0973388 120.1686634 15 BEND 3 4 5 1.6521165 94.6593036 16 BEND 3 4 9 2.5549824 146.3897074 17 BEND 4 3 7 2.0774736 119.0304692 18 BEND 4 5 6 1.9084814 109.3479308 19 BEND 4 5 8 2.1717341 124.4312009 20 BEND 5 4 9 2.0760864 118.9509890 21 BEND 6 5 8 2.2029697 126.2208683 22 TORSION 1 2 3 4 0.0000000 0.0000012 23 TORSION 1 6 5 4 0.0000000 0.0000000 24 TORSION 2 1 6 5 0.0000000 0.0000000 25 TORSION 2 3 4 5 0.0000000 0.0000009 26 TORSION 3 2 1 6 0.0000000 0.0000000 27 TORSION 3 4 5 6 0.0000000 0.0000000 28 TORSION 7 3 4 9 0.0000000 0.0000000 29 TORSION 8 5 4 9 0.0000000 0.0000000 30 PLA.BEND 1 2 3 7 0.0000000 0.0000000 31 PLA.BEND 1 6 5 8 0.0000000 0.0000000 32 PLA.BEND 2 3 4 9 0.0000000 0.0000000 33 PLA.BEND 3 4 5 8 0.0000000 0.0000000 34 PLA.BEND 5 4 3 7 0.0000000 0.0000000 35 PLA.BEND 6 5 4 9 0.0000000 0.0000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ HYDROGEN OXYGEN CARBON CARBON 1 HYDROGEN 0.0000000 1.5891944 * 2.5790447 * 2.9809194 * 2 OXYGEN 1.5891944 * 0.0000000 1.2426565 * 2.2687828 * 3 CARBON 2.5790447 * 1.2426565 * 0.0000000 1.3657069 * 4 CARBON 2.9809194 * 2.2687828 * 1.3657069 * 0.0000000 5 CARBON 1.7634835 * 2.8826941 * 3.2996932 2.8949117 * 6 OXYGEN 1.0026301 * 2.5709047 * 3.4383601 3.5428195 7 HYDROGEN 3.5486622 2.0216402 * 1.0880561 * 2.1192509 * 8 HYDROGEN 2.8007553 * 3.9487999 4.2571148 3.6143254 9 HYDROGEN 3.9658181 3.3315263 2.3296021 * 1.0661403 * CARBON OXYGEN HYDROGEN HYDROGEN 1 HYDROGEN 1.7634835 * 1.0026301 * 3.5486622 2.8007553 * 2 OXYGEN 2.8826941 * 2.5709047 * 2.0216402 * 3.9487999 3 CARBON 3.2996932 3.4383601 1.0880561 * 4.2571148 4 CARBON 2.8949117 * 3.5428195 2.1192509 * 3.6143254 5 CARBON 0.0000000 1.2972115 * 4.3877493 1.0764792 * 6 OXYGEN 1.2972115 * 0.0000000 4.4653688 2.1193996 * 7 HYDROGEN 4.3877493 4.4653688 0.0000000 5.3377120 8 HYDROGEN 1.0764792 * 2.1193996 * 5.3377120 0.0000000 9 HYDROGEN 3.5362642 4.4049381 2.8049714 * 4.0198999 HYDROGEN 1 HYDROGEN 3.9658181 2 OXYGEN 3.3315263 3 CARBON 2.3296021 * 4 CARBON 1.0661403 * 5 CARBON 3.5362642 6 OXYGEN 4.4049381 7 HYDROGEN 2.8049714 * 8 HYDROGEN 4.0198999 9 HYDROGEN 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.11 , TOTAL = 3463.1 SECONDS ( 57.7 MIN) WALL CLOCK TIME: STEP = 0.21 , TOTAL = 6683.1 SECONDS ( 111.4 MIN) CPU UTILIZATION: STEP = 51.72%, TOTAL = 51.82% CONDITION NUMBER OF OVERLAP MATRIX IS: 2.97038495E+00 ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.25 , TOTAL = 3463.3 SECONDS ( 57.7 MIN) WALL CLOCK TIME: STEP = 0.49 , TOTAL = 6683.6 SECONDS ( 111.4 MIN) CPU UTILIZATION: STEP = 50.52%, TOTAL = 51.82% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.170130811 -265.170130811 0.009661 2.144E-04 1 0.0000 2 -265.170855597 -0.000724786 0.002993 7.970E-05 1 0.0000 3 -265.170934481 -0.000078885 0.001156 8.661E-06 1 0.0000 4 -265.170940765 -0.000006284 0.000641 1.777E-06 1 0.0000 5 -265.170942602 -0.000001836 0.000264 2.662E-06 1 0.0000 6 -265.170943142 -0.000000541 0.000096 8.073E-07 1 0.0000 7 -265.170943252 -0.000000110 0.000080 4.906E-07 1 0.0000 8 -265.170943293 -0.000000041 0.000032 8.009E-08 1 0.0000 9 -265.170943302 -0.000000008 0.000014 1.398E-08 1 0.0000 10 -265.170943303 -0.000000001 0.000005 2.894E-09 1 0.0000 11 -265.170943303 0.000000000 0.000002 4.481E-10 1 0.0000 12 -265.170943303 0.000000000 0.000001 3.173E-10 1 0.0000 13 -265.170943303 0.000000000 0.000000 1.039E-10 1 0.0000 14 -265.170943303 0.000000000 0.000000 2.832E-11 1 0.0000 15 -265.170943303 0.000000000 0.000000 9.048E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1709433031 AFTER 15 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 16.31 , TOTAL = 3479.6 SECONDS ( 58.0 MIN) WALL CLOCK TIME: STEP = 29.19 , TOTAL = 6712.8 SECONDS ( 111.9 MIN) CPU UTILIZATION: STEP = 55.88%, TOTAL = 51.84% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.34 , TOTAL = 3480.0 SECONDS ( 58.0 MIN) WALL CLOCK TIME: STEP = 0.33 , TOTAL = 6713.1 SECONDS ( 111.9 MIN) CPU UTILIZATION: STEP = 102.56%, TOTAL = 51.84% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.29 , TOTAL = 3480.3 SECONDS ( 58.0 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 6713.4 SECONDS ( 111.9 MIN) CPU UTILIZATION: STEP = 100.65%, TOTAL = 51.84% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.171020618 -265.171020618 0.000044 7.511E-09 1 0.0000 2 -265.171020625 -0.000000007 0.000012 3.507E-09 1 0.0000 3 -265.171020627 -0.000000002 0.000008 3.426E-09 1 0.0000 4 -265.171020628 -0.000000001 0.000003 1.875E-10 1 0.0000 5 -265.171020628 0.000000000 0.000002 2.654E-10 1 0.0000 6 -265.171020628 0.000000000 0.000001 6.473E-11 1 0.0000 7 -265.171020628 0.000000000 0.000000 2.041E-11 1 0.0000 8 -265.171020628 0.000000000 0.000000 1.299E-11 1 0.0000 9 -265.171020628 0.000000000 0.000000 2.165E-12 1 0.0000 10 -265.171020628 0.000000000 0.000000 5.866E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1710206284 AFTER 10 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 11.31 , TOTAL = 3491.6 SECONDS ( 58.2 MIN) WALL CLOCK TIME: STEP = 21.10 , TOTAL = 6734.5 SECONDS ( 112.2 MIN) CPU UTILIZATION: STEP = 53.59%, TOTAL = 51.85% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.18 , TOTAL = 3491.8 SECONDS ( 58.2 MIN) WALL CLOCK TIME: STEP = 0.35 , TOTAL = 6734.9 SECONDS ( 112.2 MIN) CPU UTILIZATION: STEP = 51.63%, TOTAL = 51.85% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.14 , TOTAL = 3491.9 SECONDS ( 58.2 MIN) WALL CLOCK TIME: STEP = 0.28 , TOTAL = 6735.2 SECONDS ( 112.3 MIN) CPU UTILIZATION: STEP = 50.53%, TOTAL = 51.85% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.171097848 -265.171097848 0.000045 7.465E-09 1 0.0000 2 -265.171097855 -0.000000007 0.000012 3.483E-09 1 0.0000 3 -265.171097857 -0.000000002 0.000009 3.446E-09 1 0.0000 4 -265.171097858 -0.000000001 0.000003 1.980E-10 1 0.0000 5 -265.171097858 0.000000000 0.000002 2.894E-10 1 0.0000 6 -265.171097858 0.000000000 0.000001 6.610E-11 1 0.0000 7 -265.171097859 0.000000000 0.000000 2.080E-11 1 0.0000 8 -265.171097859 0.000000000 0.000000 1.339E-11 1 0.0000 9 -265.171097859 0.000000000 0.000000 2.181E-12 1 0.0000 10 -265.171097859 0.000000000 0.000000 5.678E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1710978585 AFTER 10 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 10.76 , TOTAL = 3502.7 SECONDS ( 58.4 MIN) WALL CLOCK TIME: STEP = 20.19 , TOTAL = 6755.4 SECONDS ( 112.6 MIN) CPU UTILIZATION: STEP = 53.28%, TOTAL = 51.85% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.07 , TOTAL = 3502.7 SECONDS ( 58.4 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 6755.6 SECONDS ( 112.6 MIN) CPU UTILIZATION: STEP = 24.01%, TOTAL = 51.85% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.08 , TOTAL = 3502.8 SECONDS ( 58.4 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 6755.9 SECONDS ( 112.6 MIN) CPU UTILIZATION: STEP = 27.77%, TOTAL = 51.85% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.170883217 -265.170883217 0.000131 4.469E-08 1 0.0000 2 -265.170883268 -0.000000052 0.000036 1.616E-08 1 0.0000 3 -265.170883286 -0.000000017 0.000024 2.304E-08 1 0.0000 4 -265.170883294 -0.000000009 0.000007 1.612E-09 1 0.0000 5 -265.170883295 -0.000000001 0.000005 2.612E-09 1 0.0000 6 -265.170883296 0.000000000 0.000003 4.102E-10 1 0.0000 7 -265.170883296 0.000000000 0.000001 1.338E-10 1 0.0000 8 -265.170883296 0.000000000 0.000000 7.743E-11 1 0.0000 9 -265.170883296 0.000000000 0.000000 1.334E-11 1 0.0000 10 -265.170883296 0.000000000 0.000000 3.859E-12 1 0.0000 11 -265.170883296 0.000000000 0.000000 1.225E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1708832957 AFTER 11 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 10.66 , TOTAL = 3513.5 SECONDS ( 58.6 MIN) WALL CLOCK TIME: STEP = 21.97 , TOTAL = 6777.9 SECONDS ( 113.0 MIN) CPU UTILIZATION: STEP = 48.53%, TOTAL = 51.84% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.09 , TOTAL = 3513.6 SECONDS ( 58.6 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 6778.2 SECONDS ( 113.0 MIN) CPU UTILIZATION: STEP = 30.56%, TOTAL = 51.84% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.12 , TOTAL = 3513.7 SECONDS ( 58.6 MIN) WALL CLOCK TIME: STEP = 0.28 , TOTAL = 6778.5 SECONDS ( 113.0 MIN) CPU UTILIZATION: STEP = 42.69%, TOTAL = 51.84% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.170823206 -265.170823206 0.000042 6.433E-09 1 0.0000 2 -265.170823211 -0.000000005 0.000012 1.408E-09 1 0.0000 3 -265.170823213 -0.000000002 0.000007 2.436E-09 1 0.0000 4 -265.170823214 -0.000000001 0.000003 5.066E-10 1 0.0000 5 -265.170823214 0.000000000 0.000002 3.396E-10 1 0.0000 6 -265.170823214 0.000000000 0.000001 3.453E-11 1 0.0000 7 -265.170823214 0.000000000 0.000000 1.089E-11 1 0.0000 8 -265.170823214 0.000000000 0.000000 5.274E-12 1 0.0000 9 -265.170823214 0.000000000 0.000000 9.991E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1708232138 AFTER 9 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 10.14 , TOTAL = 3523.8 SECONDS ( 58.7 MIN) WALL CLOCK TIME: STEP = 17.48 , TOTAL = 6796.0 SECONDS ( 113.3 MIN) CPU UTILIZATION: STEP = 58.00%, TOTAL = 51.85% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.29 , TOTAL = 3524.1 SECONDS ( 58.7 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 6796.2 SECONDS ( 113.3 MIN) CPU UTILIZATION: STEP = 100.87%, TOTAL = 51.85% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.30 , TOTAL = 3524.4 SECONDS ( 58.7 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 6796.5 SECONDS ( 113.3 MIN) CPU UTILIZATION: STEP = 104.15%, TOTAL = 51.86% Norm(a2) = 0.1304337440 Norm(b2) = 0.1027096031 Norm(a1) = 0.1302931167 Norm(b1) = 0.1033427777 Alpha(a2,b2) = 0.9954403582 Alpha(a1,b1) = 0.9912660926 Alpha(a1,a2) = 0.9972816936 Alpha(b1,b2) = 0.9969171850 Alpha(a1,b2) = 0.9914640547 Alpha(a2,b1) = 0.9905549522 Lambda 1 = 29.5645645127 Lambda 2 = 2.0373172195 Lambda sc = 3.9076986162 Lambda = 3.0000000000 DELTA ENERGY IS 0.023204181515 NSERCH= 62 ENERGY= -265.1928928 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 HYDROGEN 1.0 0.0194576 -0.0126811 0.0000000 2 OXYGEN 8.0 -0.0159334 -0.0032090 0.0000000 3 CARBON 6.0 0.0105201 0.0099236 0.0000000 4 CARBON 6.0 -0.0033575 -0.0060675 0.0000000 5 CARBON 6.0 -0.0286805 0.0067265 0.0000000 6 OXYGEN 8.0 0.0085656 0.0090686 0.0000000 7 HYDROGEN 1.0 0.0004142 0.0030857 0.0000000 8 HYDROGEN 1.0 0.0063241 -0.0065768 0.0000000 9 HYDROGEN 1.0 0.0026898 -0.0002700 0.0000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 SYM.CRD. 2.5640843 0.0075745 2 SYM.CRD. 0.1222481 -0.0004031 3 SYM.CRD. 0.6401324 0.0107549 4 SYM.CRD. 0.0635855 0.0078538 5 SYM.CRD. -3.1914516 0.0076613 6 SYM.CRD. -1.6138456 -0.0159624 7 SYM.CRD. 0.0000000 0.0000000 8 SYM.CRD. 0.0000000 0.0000000 9 SYM.CRD. -0.9006193 0.0018585 10 SYM.CRD. -0.2439583 -0.0083443 11 SYM.CRD. 0.0000000 0.0000000 12 SYM.CRD. -0.4224579 0.0143038 13 SYM.CRD. 0.3129176 0.0063404 14 SYM.CRD. 0.0445132 -0.0071980 15 SYM.CRD. -0.2326995 -0.0066333 16 SYM.CRD. 0.1417135 0.0172346 17 SYM.CRD. 0.4818223 0.0004351 18 SYM.CRD. 0.0000000 0.0000000 19 SYM.CRD. 0.8682727 0.0005319 20 SYM.CRD. 0.0000000 0.0000000 21 SYM.CRD. 0.0000000 0.0000000 MAXIMUM GRADIENT = 0.0172346 RMS GRADIENT = 0.0077447 HESSIAN UPDATED USING THE BFGS FORMULA RADIUS OF STEP TAKEN= 0.09066 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00039315 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00361241 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.07503755 TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.09 , TOTAL = 3524.5 SECONDS ( 58.7 MIN) WALL CLOCK TIME: STEP = 0.10 , TOTAL = 6796.6 SECONDS ( 113.3 MIN) CPU UTILIZATION: STEP = 93.28%, TOTAL = 51.86% NSERCH= 63 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -0.9381383843 -0.0308066701 0.0000000000 OXYGEN 8.0 0.5863311969 -0.5109547548 0.0000000000 CARBON 6.0 1.1315740965 -1.6280887976 0.0000000000 CARBON 6.0 0.3793566596 -2.7672207377 0.0000000000 CARBON 6.0 -2.1322020023 -1.3218914011 0.0000000000 OXYGEN 8.0 -1.9375490591 -0.0374591029 0.0000000000 HYDROGEN 1.0 2.2161291336 -1.7074274869 0.0000000000 HYDROGEN 1.0 -3.0889217128 -1.8157480575 0.0000000000 HYDROGEN 1.0 0.3881690044 -3.8335465427 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -0.9381383843 -0.0308066701 0.0000000000 OXYGEN 8.0 0.5863311969 -0.5109547548 0.0000000000 CARBON 6.0 1.1315740965 -1.6280887976 0.0000000000 CARBON 6.0 0.3793566596 -2.7672207377 0.0000000000 CARBON 6.0 -2.1322020023 -1.3218914011 0.0000000000 OXYGEN 8.0 -1.9375490591 -0.0374591029 0.0000000000 HYDROGEN 1.0 2.2161291336 -1.7074274869 0.0000000000 HYDROGEN 1.0 -3.0889217128 -1.8157480575 0.0000000000 HYDROGEN 1.0 0.3881690044 -3.8335465427 0.0000000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 1 2 3.0203412 1.5982959 2 STRETCH 1 6 1.8886542 0.9994328 3 STRETCH 2 3 2.3491037 1.2430922 4 STRETCH 3 4 2.5796335 1.3650834 5 STRETCH 3 7 2.0549884 1.0874531 6 STRETCH 4 5 5.4759368 2.8977412 7 STRETCH 4 9 2.0151324 1.0663622 8 STRETCH 5 6 2.4549396 1.2990982 9 STRETCH 5 8 2.0346014 1.0766648 10 BEND 1 2 3 2.3299820 133.4981328 11 BEND 1 6 5 1.7278560 98.9988546 12 BEND 2 1 6 2.8298113 162.1362430 13 BEND 2 3 4 2.1039205 120.5457631 14 BEND 2 3 7 2.0978800 120.1996692 15 BEND 3 4 5 1.6322198 93.5193042 16 BEND 3 4 9 2.5497170 146.0880206 17 BEND 4 3 7 2.0813849 119.2545677 18 BEND 4 5 6 1.9425812 111.3017022 19 BEND 4 5 8 2.1428827 122.7781330 20 BEND 5 4 9 2.1012486 120.3926752 21 BEND 6 5 8 2.1977215 125.9201648 22 TORSION 1 2 3 4 0.0000000 0.0000000 23 TORSION 1 6 5 4 0.0000000 0.0000000 24 TORSION 2 1 6 5 0.0000000 0.0000000 25 TORSION 2 3 4 5 0.0000000 0.0000000 26 TORSION 3 2 1 6 0.0000000 0.0000000 27 TORSION 3 4 5 6 0.0000000 0.0000000 28 TORSION 7 3 4 9 0.0000000 0.0000000 29 TORSION 8 5 4 9 0.0000000 0.0000000 30 PLA.BEND 1 2 3 7 0.0000000 0.0000000 31 PLA.BEND 1 6 5 8 0.0000000 0.0000000 32 PLA.BEND 2 3 4 9 0.0000000 0.0000000 33 PLA.BEND 3 4 5 8 0.0000000 0.0000000 34 PLA.BEND 5 4 3 7 0.0000000 0.0000000 35 PLA.BEND 6 5 4 9 0.0000000 0.0000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ HYDROGEN OXYGEN CARBON CARBON 1 HYDROGEN 0.0000000 1.5982959 * 2.6143871 * 3.0370636 2 OXYGEN 1.5982959 * 0.0000000 1.2430922 * 2.2657393 * 3 CARBON 2.6143871 * 1.2430922 * 0.0000000 1.3650834 * 4 CARBON 3.0370636 2.2657393 * 1.3650834 * 0.0000000 5 CARBON 1.7586039 * 2.8369069 * 3.2781079 2.8977412 * 6 OXYGEN 0.9994328 * 2.5679115 * 3.4568222 3.5804540 7 HYDROGEN 3.5721787 2.0218280 * 1.0874531 * 2.1205883 * 8 HYDROGEN 2.7949749 * 3.8999961 4.2246658 3.5964225 9 HYDROGEN 4.0273964 3.3284958 2.3273794 * 1.0663622 * CARBON OXYGEN HYDROGEN HYDROGEN 1 HYDROGEN 1.7586039 * 0.9994328 * 3.5721787 2.7949749 * 2 OXYGEN 2.8369069 * 2.5679115 * 2.0218280 * 3.8999961 3 CARBON 3.2781079 3.4568222 1.0874531 * 4.2246658 4 CARBON 2.8977412 * 3.5804540 2.1205883 * 3.5964225 5 CARBON 0.0000000 1.2990982 * 4.3653891 1.0766648 * 6 OXYGEN 1.2990982 * 0.0000000 4.4768110 2.1184831 * 7 HYDROGEN 4.3653891 4.4768110 0.0000000 5.3061566 8 HYDROGEN 1.0766648 * 2.1184831 * 5.3061566 0.0000000 9 HYDROGEN 3.5581852 4.4518810 2.8038938 * 4.0201580 HYDROGEN 1 HYDROGEN 4.0273964 2 OXYGEN 3.3284958 3 CARBON 2.3273794 * 4 CARBON 1.0663622 * 5 CARBON 3.5581852 6 OXYGEN 4.4518810 7 HYDROGEN 2.8038938 * 8 HYDROGEN 4.0201580 9 HYDROGEN 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.21 , TOTAL = 3524.7 SECONDS ( 58.7 MIN) WALL CLOCK TIME: STEP = 0.21 , TOTAL = 6796.8 SECONDS ( 113.3 MIN) CPU UTILIZATION: STEP = 100.69%, TOTAL = 51.86% CONDITION NUMBER OF OVERLAP MATRIX IS: 2.96740789E+00 ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.55 , TOTAL = 3525.3 SECONDS ( 58.8 MIN) WALL CLOCK TIME: STEP = 0.55 , TOTAL = 6797.4 SECONDS ( 113.3 MIN) CPU UTILIZATION: STEP = 99.84%, TOTAL = 51.86% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.168272452 -265.168272452 0.009341 1.848E-04 1 0.0000 2 -265.168901646 -0.000629194 0.002677 6.875E-05 1 0.0000 3 -265.168971378 -0.000069732 0.000922 8.040E-06 1 0.0000 4 -265.168976225 -0.000004847 0.000585 1.999E-06 1 0.0000 5 -265.168977987 -0.000001762 0.000274 3.322E-06 1 0.0000 6 -265.168978544 -0.000000557 0.000104 8.071E-07 1 0.0000 7 -265.168978648 -0.000000103 0.000076 5.878E-07 1 0.0000 8 -265.168978690 -0.000000043 0.000031 5.832E-08 1 0.0000 9 -265.168978698 -0.000000007 0.000013 1.015E-08 1 0.0000 10 -265.168978699 -0.000000001 0.000004 2.622E-09 1 0.0000 11 -265.168978699 0.000000000 0.000001 8.963E-10 1 0.0000 12 -265.168978699 0.000000000 0.000001 2.567E-10 1 0.0000 13 -265.168978699 0.000000000 0.000000 4.900E-11 1 0.0000 14 -265.168978699 0.000000000 0.000000 1.704E-11 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1689786993 AFTER 14 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 13.27 , TOTAL = 3538.5 SECONDS ( 59.0 MIN) WALL CLOCK TIME: STEP = 26.44 , TOTAL = 6823.8 SECONDS ( 113.7 MIN) CPU UTILIZATION: STEP = 50.18%, TOTAL = 51.86% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.14 , TOTAL = 3538.7 SECONDS ( 59.0 MIN) WALL CLOCK TIME: STEP = 0.28 , TOTAL = 6824.1 SECONDS ( 113.7 MIN) CPU UTILIZATION: STEP = 50.44%, TOTAL = 51.86% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.14 , TOTAL = 3538.8 SECONDS ( 59.0 MIN) WALL CLOCK TIME: STEP = 0.26 , TOTAL = 6824.4 SECONDS ( 113.7 MIN) CPU UTILIZATION: STEP = 54.68%, TOTAL = 51.86% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.169055599 -265.169055599 0.000043 7.133E-09 1 0.0000 2 -265.169055606 -0.000000006 0.000012 3.182E-09 1 0.0000 3 -265.169055608 -0.000000002 0.000008 3.038E-09 1 0.0000 4 -265.169055609 -0.000000001 0.000003 1.874E-10 1 0.0000 5 -265.169055609 0.000000000 0.000002 2.634E-10 1 0.0000 6 -265.169055609 0.000000000 0.000001 6.211E-11 1 0.0000 7 -265.169055609 0.000000000 0.000000 1.862E-11 1 0.0000 8 -265.169055609 0.000000000 0.000000 1.114E-11 1 0.0000 9 -265.169055609 0.000000000 0.000000 1.978E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1690556089 AFTER 9 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 11.53 , TOTAL = 3550.3 SECONDS ( 59.2 MIN) WALL CLOCK TIME: STEP = 18.75 , TOTAL = 6843.1 SECONDS ( 114.1 MIN) CPU UTILIZATION: STEP = 61.48%, TOTAL = 51.88% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.30 , TOTAL = 3550.6 SECONDS ( 59.2 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 6843.4 SECONDS ( 114.1 MIN) CPU UTILIZATION: STEP = 102.56%, TOTAL = 51.88% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.30 , TOTAL = 3550.9 SECONDS ( 59.2 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 6843.7 SECONDS ( 114.1 MIN) CPU UTILIZATION: STEP = 104.14%, TOTAL = 51.89% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.169132413 -265.169132413 0.000044 7.262E-09 1 0.0000 2 -265.169132420 -0.000000007 0.000012 3.348E-09 1 0.0000 3 -265.169132422 -0.000000002 0.000008 3.274E-09 1 0.0000 4 -265.169132423 -0.000000001 0.000003 1.927E-10 1 0.0000 5 -265.169132423 0.000000000 0.000002 2.780E-10 1 0.0000 6 -265.169132423 0.000000000 0.000001 6.534E-11 1 0.0000 7 -265.169132423 0.000000000 0.000000 1.953E-11 1 0.0000 8 -265.169132423 0.000000000 0.000000 1.208E-11 1 0.0000 9 -265.169132423 0.000000000 0.000000 2.075E-12 1 0.0000 10 -265.169132423 0.000000000 0.000000 5.450E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1691324230 AFTER 10 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 9.88 , TOTAL = 3560.8 SECONDS ( 59.3 MIN) WALL CLOCK TIME: STEP = 20.23 , TOTAL = 6863.9 SECONDS ( 114.4 MIN) CPU UTILIZATION: STEP = 48.85%, TOTAL = 51.88% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.15 , TOTAL = 3561.0 SECONDS ( 59.3 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 6864.2 SECONDS ( 114.4 MIN) CPU UTILIZATION: STEP = 52.52%, TOTAL = 51.88% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.14 , TOTAL = 3561.1 SECONDS ( 59.4 MIN) WALL CLOCK TIME: STEP = 0.26 , TOTAL = 6864.5 SECONDS ( 114.4 MIN) CPU UTILIZATION: STEP = 54.66%, TOTAL = 51.88% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.168918273 -265.168918273 0.000131 4.426E-08 1 0.0000 2 -265.168918324 -0.000000051 0.000036 1.592E-08 1 0.0000 3 -265.168918341 -0.000000017 0.000024 2.267E-08 1 0.0000 4 -265.168918349 -0.000000009 0.000007 1.623E-09 1 0.0000 5 -265.168918350 -0.000000001 0.000004 2.579E-09 1 0.0000 6 -265.168918350 0.000000000 0.000003 4.185E-10 1 0.0000 7 -265.168918350 0.000000000 0.000001 1.325E-10 1 0.0000 8 -265.168918350 0.000000000 0.000000 7.190E-11 1 0.0000 9 -265.168918350 0.000000000 0.000000 1.217E-11 1 0.0000 10 -265.168918350 0.000000000 0.000000 5.582E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1689183505 AFTER 10 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 11.00 , TOTAL = 3572.1 SECONDS ( 59.5 MIN) WALL CLOCK TIME: STEP = 20.87 , TOTAL = 6885.3 SECONDS ( 114.8 MIN) CPU UTILIZATION: STEP = 52.72%, TOTAL = 51.88% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.15 , TOTAL = 3572.3 SECONDS ( 59.5 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 6885.6 SECONDS ( 114.8 MIN) CPU UTILIZATION: STEP = 52.18%, TOTAL = 51.88% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.14 , TOTAL = 3572.4 SECONDS ( 59.5 MIN) WALL CLOCK TIME: STEP = 0.26 , TOTAL = 6885.9 SECONDS ( 114.8 MIN) CPU UTILIZATION: STEP = 54.66%, TOTAL = 51.88% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.168857919 -265.168857919 0.000044 6.630E-09 1 0.0000 2 -265.168857925 -0.000000006 0.000012 1.466E-09 1 0.0000 3 -265.168857926 -0.000000002 0.000008 2.599E-09 1 0.0000 4 -265.168857927 -0.000000001 0.000003 5.392E-10 1 0.0000 5 -265.168857927 0.000000000 0.000002 3.502E-10 1 0.0000 6 -265.168857927 0.000000000 0.000001 3.654E-11 1 0.0000 7 -265.168857927 0.000000000 0.000000 1.196E-11 1 0.0000 8 -265.168857927 0.000000000 0.000000 5.374E-12 1 0.0000 9 -265.168857927 0.000000000 0.000000 1.011E-12 1 0.0000 10 -265.168857927 0.000000000 0.000000 8.981E-14 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1688579273 AFTER 10 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 11.05 , TOTAL = 3583.4 SECONDS ( 59.7 MIN) WALL CLOCK TIME: STEP = 19.27 , TOTAL = 6905.2 SECONDS ( 115.1 MIN) CPU UTILIZATION: STEP = 57.33%, TOTAL = 51.90% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.14 , TOTAL = 3583.6 SECONDS ( 59.7 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 6905.4 SECONDS ( 115.1 MIN) CPU UTILIZATION: STEP = 48.50%, TOTAL = 51.90% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.15 , TOTAL = 3583.7 SECONDS ( 59.7 MIN) WALL CLOCK TIME: STEP = 0.27 , TOTAL = 6905.7 SECONDS ( 115.1 MIN) CPU UTILIZATION: STEP = 55.34%, TOTAL = 51.90% Norm(a2) = 0.1300019396 Norm(b2) = 0.1031451789 Norm(a1) = 0.1304337440 Norm(b1) = 0.1027096031 Alpha(a2,b2) = 0.9918298540 Alpha(a1,b1) = 0.9954403582 Alpha(a1,a2) = 0.9977837332 Alpha(b1,b2) = 0.9981755183 Alpha(a1,b2) = 0.9927980603 Alpha(a2,b1) = 0.9913262965 Lambda 1 = 26.8242936839 Lambda 2 = 1.3197257149 Lambda sc = 2.9157803686 Lambda = 2.9157803686 DELTA ENERGY IS 0.022194610512 NSERCH= 63 ENERGY= -265.1957768 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 HYDROGEN 1.0 0.0212320 -0.0116184 0.0000000 2 OXYGEN 8.0 -0.0154317 -0.0047569 0.0000000 3 CARBON 6.0 0.0158060 0.0128664 0.0000000 4 CARBON 6.0 -0.0109078 -0.0096418 0.0000000 5 CARBON 6.0 -0.0361717 0.0092320 0.0000000 6 OXYGEN 8.0 0.0102124 0.0090507 0.0000000 7 HYDROGEN 1.0 0.0005652 0.0043305 0.0000000 8 HYDROGEN 1.0 0.0089966 -0.0092753 0.0000000 9 HYDROGEN 1.0 0.0056988 -0.0001871 0.0000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 SYM.CRD. 2.5628123 0.0086666 2 SYM.CRD. 0.1235052 -0.0008253 3 SYM.CRD. 0.6266393 0.0127141 4 SYM.CRD. 0.0371266 0.0109022 5 SYM.CRD. -3.2007352 0.0062295 6 SYM.CRD. -1.6248992 -0.0208427 7 SYM.CRD. 0.0000000 0.0000000 8 SYM.CRD. 0.0000000 0.0000000 9 SYM.CRD. -0.8848500 0.0018296 10 SYM.CRD. -0.2266063 -0.0053265 11 SYM.CRD. 0.0000000 0.0000000 12 SYM.CRD. -0.4312037 0.0185756 13 SYM.CRD. 0.3000200 0.0062759 14 SYM.CRD. 0.0466213 -0.0050196 15 SYM.CRD. -0.2373585 -0.0085184 16 SYM.CRD. 0.1438618 0.0222965 17 SYM.CRD. 0.4625593 -0.0016437 18 SYM.CRD. 0.0000000 0.0000000 19 SYM.CRD. 0.8719315 -0.0000810 20 SYM.CRD. 0.0000000 0.0000000 21 SYM.CRD. 0.0000000 0.0000000 MAXIMUM GRADIENT = 0.0222965 RMS GRADIENT = 0.0093689 HESSIAN UPDATED USING THE BFGS FORMULA RADIUS OF STEP TAKEN= 0.10574 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00051683 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000006 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00454698 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.07524693 TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.07 , TOTAL = 3583.8 SECONDS ( 59.7 MIN) WALL CLOCK TIME: STEP = 0.13 , TOTAL = 6905.8 SECONDS ( 115.1 MIN) CPU UTILIZATION: STEP = 54.46%, TOTAL = 51.90% NSERCH= 64 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -0.9506657601 0.0133179687 0.0000000000 OXYGEN 8.0 0.5639029617 -0.5219596011 0.0000000000 CARBON 6.0 1.1288892199 -1.6296896218 0.0000000000 CARBON 6.0 0.3900074495 -2.7794844917 0.0000000000 CARBON 6.0 -2.1035281892 -1.3148763602 0.0000000000 OXYGEN 8.0 -1.9462528295 -0.0235736896 0.0000000000 HYDROGEN 1.0 2.2136498632 -1.6919729892 0.0000000000 HYDROGEN 1.0 -3.0504110314 -1.8274722624 0.0000000000 HYDROGEN 1.0 0.4224894049 -3.8455618816 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -0.9506657601 0.0133179687 0.0000000000 OXYGEN 8.0 0.5639029617 -0.5219596011 0.0000000000 CARBON 6.0 1.1288892199 -1.6296896218 0.0000000000 CARBON 6.0 0.3900074495 -2.7794844917 0.0000000000 CARBON 6.0 -2.1035281892 -1.3148763602 0.0000000000 OXYGEN 8.0 -1.9462528295 -0.0235736896 0.0000000000 HYDROGEN 1.0 2.2136498632 -1.6919729892 0.0000000000 HYDROGEN 1.0 -3.0504110314 -1.8274722624 0.0000000000 HYDROGEN 1.0 0.4224894049 -3.8455618816 0.0000000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 1 2 3.0356085 1.6063750 2 STRETCH 1 6 1.8826780 0.9962703 3 STRETCH 2 3 2.3498614 1.2434932 4 STRETCH 3 4 2.5827615 1.3667386 5 STRETCH 3 7 2.0532765 1.0865472 6 STRETCH 4 5 5.4648043 2.8918501 7 STRETCH 4 9 2.0155290 1.0665721 8 STRETCH 5 6 2.4582409 1.3008452 9 STRETCH 5 8 2.0347196 1.0767273 10 BEND 1 2 3 2.3821609 136.4877683 11 BEND 1 6 5 1.7290335 99.0663226 12 BEND 2 1 6 2.7648369 158.4134827 13 BEND 2 3 4 2.0987756 120.2509825 14 BEND 2 3 7 2.0997971 120.3095117 15 BEND 3 4 5 1.6108913 92.2972737 16 BEND 3 4 9 2.5399634 145.5291820 17 BEND 4 3 7 2.0846126 119.4395058 18 BEND 4 5 6 1.9806724 113.4841702 19 BEND 4 5 8 2.1143390 121.1427018 20 BEND 5 4 9 2.1323306 122.1735443 21 BEND 6 5 8 2.1881739 125.3731280 22 TORSION 1 2 3 4 0.0000000 0.0000000 23 TORSION 1 6 5 4 0.0000000 0.0000000 24 TORSION 2 1 6 5 0.0000000 0.0000000 25 TORSION 2 3 4 5 0.0000000 0.0000000 26 TORSION 3 2 1 6 0.0000000 0.0000000 27 TORSION 3 4 5 6 0.0000000 0.0000000 28 TORSION 7 3 4 9 0.0000000 0.0000000 29 TORSION 8 5 4 9 0.0000000 0.0000000 30 PLA.BEND 1 2 3 7 0.0000000 0.0000000 31 PLA.BEND 1 6 5 8 0.0000000 0.0000000 32 PLA.BEND 2 3 4 9 0.0000000 0.0000000 33 PLA.BEND 3 4 5 8 0.0000000 0.0000000 34 PLA.BEND 5 4 3 7 0.0000000 0.0000000 35 PLA.BEND 6 5 4 9 0.0000000 0.0000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ HYDROGEN OXYGEN CARBON CARBON 1 HYDROGEN 0.0000000 1.6063750 * 2.6502873 * 3.0979268 2 OXYGEN 1.6063750 * 0.0000000 1.2434932 * 2.2642125 * 3 CARBON 2.6502873 * 1.2434932 * 0.0000000 1.3667386 * 4 CARBON 3.0979268 2.2642125 * 1.3667386 * 0.0000000 5 CARBON 1.7587473 * 2.7827874 * 3.2477115 2.8918501 * 6 OXYGEN 0.9962703 * 2.5591543 * 3.4693093 3.6129152 7 HYDROGEN 3.5945668 2.0225222 * 1.0865472 * 2.1232882 * 8 HYDROGEN 2.7923895 * 3.8428673 4.1839776 3.5697068 9 HYDROGEN 4.0959137 3.3266094 2.3257452 * 1.0665721 * CARBON OXYGEN HYDROGEN HYDROGEN 1 HYDROGEN 1.7587473 * 0.9962703 * 3.5945668 2.7923895 * 2 OXYGEN 2.7827874 * 2.5591543 * 2.0225222 * 3.8428673 3 CARBON 3.2477115 3.4693093 1.0865472 * 4.1839776 4 CARBON 2.8918501 * 3.6129152 2.1232882 * 3.5697068 5 CARBON 0.0000000 1.3008452 * 4.3336161 1.0767273 * 6 OXYGEN 1.3008452 * 0.0000000 4.4820025 2.1149977 * 7 HYDROGEN 4.3336161 4.4820025 0.0000000 5.2658045 8 HYDROGEN 1.0767273 * 2.1149977 * 5.2658045 0.0000000 9 HYDROGEN 3.5756306 4.4965024 2.8011071 * 4.0166806 HYDROGEN 1 HYDROGEN 4.0959137 2 OXYGEN 3.3266094 3 CARBON 2.3257452 * 4 CARBON 1.0665721 * 5 CARBON 3.5756306 6 OXYGEN 4.4965024 7 HYDROGEN 2.8011071 * 8 HYDROGEN 4.0166806 9 HYDROGEN 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.10 , TOTAL = 3583.9 SECONDS ( 59.7 MIN) WALL CLOCK TIME: STEP = 0.21 , TOTAL = 6906.0 SECONDS ( 115.1 MIN) CPU UTILIZATION: STEP = 48.41%, TOTAL = 51.90% CONDITION NUMBER OF OVERLAP MATRIX IS: 2.96013419E+00 ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.26 , TOTAL = 3584.2 SECONDS ( 59.7 MIN) WALL CLOCK TIME: STEP = 0.53 , TOTAL = 6906.6 SECONDS ( 115.1 MIN) CPU UTILIZATION: STEP = 49.35%, TOTAL = 51.90% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.167245976 -265.167245976 0.009693 2.248E-04 1 0.0000 2 -265.168004631 -0.000758656 0.003027 8.285E-05 1 0.0000 3 -265.168088065 -0.000083433 0.001122 9.158E-06 1 0.0000 4 -265.168094108 -0.000006043 0.000657 1.846E-06 1 0.0000 5 -265.168095922 -0.000001815 0.000222 2.212E-06 1 0.0000 6 -265.168096324 -0.000000401 0.000071 5.576E-07 1 0.0000 7 -265.168096387 -0.000000063 0.000062 3.987E-07 1 0.0000 8 -265.168096413 -0.000000026 0.000027 9.374E-08 1 0.0000 9 -265.168096420 -0.000000007 0.000015 1.574E-08 1 0.0000 10 -265.168096422 -0.000000002 0.000004 3.985E-09 1 0.0000 11 -265.168096422 0.000000000 0.000002 8.588E-10 1 0.0000 12 -265.168096422 0.000000000 0.000001 1.947E-10 1 0.0000 13 -265.168096422 0.000000000 0.000000 1.749E-11 1 0.0000 14 -265.168096422 0.000000000 0.000000 3.231E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1680964219 AFTER 14 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 16.00 , TOTAL = 3600.2 SECONDS ( 60.0 MIN) WALL CLOCK TIME: STEP = 28.51 , TOTAL = 6935.1 SECONDS ( 115.6 MIN) CPU UTILIZATION: STEP = 56.12%, TOTAL = 51.91% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.10 , TOTAL = 3600.3 SECONDS ( 60.0 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 6935.4 SECONDS ( 115.6 MIN) CPU UTILIZATION: STEP = 34.88%, TOTAL = 51.91% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.10 , TOTAL = 3600.4 SECONDS ( 60.0 MIN) WALL CLOCK TIME: STEP = 0.26 , TOTAL = 6935.6 SECONDS ( 115.6 MIN) CPU UTILIZATION: STEP = 39.05%, TOTAL = 51.91% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.168172729 -265.168172729 0.000040 6.574E-09 1 0.0000 2 -265.168172735 -0.000000006 0.000011 2.921E-09 1 0.0000 3 -265.168172737 -0.000000002 0.000008 2.594E-09 1 0.0000 4 -265.168172737 -0.000000001 0.000003 1.626E-10 1 0.0000 5 -265.168172737 0.000000000 0.000002 2.131E-10 1 0.0000 6 -265.168172738 0.000000000 0.000001 5.699E-11 1 0.0000 7 -265.168172738 0.000000000 0.000000 1.715E-11 1 0.0000 8 -265.168172738 0.000000000 0.000000 8.553E-12 1 0.0000 9 -265.168172738 0.000000000 0.000000 1.741E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1681727375 AFTER 9 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 9.62 , TOTAL = 3610.0 SECONDS ( 60.2 MIN) WALL CLOCK TIME: STEP = 17.86 , TOTAL = 6953.5 SECONDS ( 115.9 MIN) CPU UTILIZATION: STEP = 53.85%, TOTAL = 51.92% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.31 , TOTAL = 3610.3 SECONDS ( 60.2 MIN) WALL CLOCK TIME: STEP = 0.31 , TOTAL = 6953.8 SECONDS ( 115.9 MIN) CPU UTILIZATION: STEP = 100.76%, TOTAL = 51.92% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.26 , TOTAL = 3610.6 SECONDS ( 60.2 MIN) WALL CLOCK TIME: STEP = 0.25 , TOTAL = 6954.0 SECONDS ( 115.9 MIN) CPU UTILIZATION: STEP = 105.22%, TOTAL = 51.92% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.168248947 -265.168248947 0.000040 6.639E-09 1 0.0000 2 -265.168248953 -0.000000006 0.000011 3.016E-09 1 0.0000 3 -265.168248955 -0.000000002 0.000008 2.741E-09 1 0.0000 4 -265.168248956 -0.000000001 0.000003 1.686E-10 1 0.0000 5 -265.168248956 0.000000000 0.000002 2.286E-10 1 0.0000 6 -265.168248956 0.000000000 0.000001 5.961E-11 1 0.0000 7 -265.168248956 0.000000000 0.000000 1.759E-11 1 0.0000 8 -265.168248956 0.000000000 0.000000 9.247E-12 1 0.0000 9 -265.168248956 0.000000000 0.000000 1.818E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1682489559 AFTER 9 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 11.26 , TOTAL = 3621.8 SECONDS ( 60.4 MIN) WALL CLOCK TIME: STEP = 19.18 , TOTAL = 6973.2 SECONDS ( 116.2 MIN) CPU UTILIZATION: STEP = 58.70%, TOTAL = 51.94% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.10 , TOTAL = 3621.9 SECONDS ( 60.4 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 6973.5 SECONDS ( 116.2 MIN) CPU UTILIZATION: STEP = 34.77%, TOTAL = 51.94% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.10 , TOTAL = 3622.0 SECONDS ( 60.4 MIN) WALL CLOCK TIME: STEP = 0.28 , TOTAL = 6973.8 SECONDS ( 116.2 MIN) CPU UTILIZATION: STEP = 35.96%, TOTAL = 51.94% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.168035967 -265.168035967 0.000127 4.247E-08 1 0.0000 2 -265.168036015 -0.000000048 0.000036 1.515E-08 1 0.0000 3 -265.168036032 -0.000000016 0.000023 2.113E-08 1 0.0000 4 -265.168036039 -0.000000008 0.000007 1.576E-09 1 0.0000 5 -265.168036040 -0.000000001 0.000004 2.452E-09 1 0.0000 6 -265.168036041 0.000000000 0.000003 4.187E-10 1 0.0000 7 -265.168036041 0.000000000 0.000001 1.259E-10 1 0.0000 8 -265.168036041 0.000000000 0.000000 6.396E-11 1 0.0000 9 -265.168036041 0.000000000 0.000000 1.080E-11 1 0.0000 10 -265.168036041 0.000000000 0.000000 4.932E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1680360408 AFTER 10 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 11.08 , TOTAL = 3633.1 SECONDS ( 60.6 MIN) WALL CLOCK TIME: STEP = 18.89 , TOTAL = 6992.7 SECONDS ( 116.5 MIN) CPU UTILIZATION: STEP = 58.65%, TOTAL = 51.96% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.28 , TOTAL = 3633.4 SECONDS ( 60.6 MIN) WALL CLOCK TIME: STEP = 0.28 , TOTAL = 6993.0 SECONDS ( 116.5 MIN) CPU UTILIZATION: STEP = 98.78%, TOTAL = 51.96% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.26 , TOTAL = 3633.6 SECONDS ( 60.6 MIN) WALL CLOCK TIME: STEP = 0.25 , TOTAL = 6993.2 SECONDS ( 116.6 MIN) CPU UTILIZATION: STEP = 102.32%, TOTAL = 51.96% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.167975578 -265.167975578 0.000048 7.300E-09 1 0.0000 2 -265.167975585 -0.000000006 0.000014 1.614E-09 1 0.0000 3 -265.167975587 -0.000000002 0.000008 3.037E-09 1 0.0000 4 -265.167975588 -0.000000001 0.000003 5.998E-10 1 0.0000 5 -265.167975588 0.000000000 0.000002 3.906E-10 1 0.0000 6 -265.167975588 0.000000000 0.000001 4.341E-11 1 0.0000 7 -265.167975588 0.000000000 0.000000 1.528E-11 1 0.0000 8 -265.167975588 0.000000000 0.000000 6.154E-12 1 0.0000 9 -265.167975588 0.000000000 0.000000 1.039E-12 1 0.0000 10 -265.167975588 0.000000000 0.000000 1.097E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1679755880 AFTER 10 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 11.25 , TOTAL = 3644.9 SECONDS ( 60.7 MIN) WALL CLOCK TIME: STEP = 19.04 , TOTAL = 7012.3 SECONDS ( 116.9 MIN) CPU UTILIZATION: STEP = 59.09%, TOTAL = 51.98% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.10 , TOTAL = 3645.0 SECONDS ( 60.7 MIN) WALL CLOCK TIME: STEP = 0.31 , TOTAL = 7012.6 SECONDS ( 116.9 MIN) CPU UTILIZATION: STEP = 32.09%, TOTAL = 51.98% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.12 , TOTAL = 3645.1 SECONDS ( 60.8 MIN) WALL CLOCK TIME: STEP = 0.30 , TOTAL = 7012.9 SECONDS ( 116.9 MIN) CPU UTILIZATION: STEP = 39.99%, TOTAL = 51.98% Norm(a2) = 0.1297791340 Norm(b2) = 0.1051512727 Norm(a1) = 0.1300019396 Norm(b1) = 0.1031451789 Alpha(a2,b2) = 0.9764144184 Alpha(a1,b1) = 0.9918298540 Alpha(a1,a2) = 0.9967662319 Alpha(b1,b2) = 0.9953850229 Alpha(a1,b2) = 0.9807864399 Alpha(a2,b1) = 0.9846331474 Lambda 1 = 19.3178371382 Lambda 2 = 0.9447667110 Lambda sc = 16.3502439156 Lambda = 3.0000000000 DELTA ENERGY IS 0.021359210163 NSERCH= 64 ENERGY= -265.1951585 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 HYDROGEN 1.0 0.0236313 -0.0089577 0.0000000 2 OXYGEN 8.0 -0.0122708 -0.0104159 0.0000000 3 CARBON 6.0 0.0279392 0.0238351 0.0000000 4 CARBON 6.0 -0.0352875 -0.0168743 0.0000000 5 CARBON 6.0 -0.0502237 0.0110973 0.0000000 6 OXYGEN 8.0 0.0175390 0.0095698 0.0000000 7 HYDROGEN 1.0 0.0005664 0.0074892 0.0000000 8 HYDROGEN 1.0 0.0152142 -0.0160177 0.0000000 9 HYDROGEN 1.0 0.0128919 0.0002741 0.0000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 SYM.CRD. 2.5591345 0.0093628 2 SYM.CRD. 0.1239306 -0.0041631 3 SYM.CRD. 0.6073923 0.0169392 4 SYM.CRD. 0.0106678 0.0213420 5 SYM.CRD. -3.2107479 0.0054531 6 SYM.CRD. -1.6324152 -0.0318835 7 SYM.CRD. 0.0000000 0.0000000 8 SYM.CRD. 0.0000000 0.0000000 9 SYM.CRD. -0.8640914 0.0022610 10 SYM.CRD. -0.2049003 0.0011187 11 SYM.CRD. 0.0000000 0.0000000 12 SYM.CRD. -0.4381083 0.0307624 13 SYM.CRD. 0.2838226 0.0056802 14 SYM.CRD. 0.0495274 0.0030474 15 SYM.CRD. -0.2398405 -0.0090453 16 SYM.CRD. 0.1466127 0.0347860 17 SYM.CRD. 0.4369963 -0.0081811 18 SYM.CRD. 0.0000000 0.0000000 19 SYM.CRD. 0.8703475 -0.0039423 20 SYM.CRD. 0.0000000 0.0000000 21 SYM.CRD. 0.0000000 0.0000000 MAXIMUM GRADIENT = 0.0347860 RMS GRADIENT = 0.0142466 HESSIAN UPDATED USING THE BFGS FORMULA RADIUS OF STEP TAKEN= 0.08316 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00025634 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 5 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 6 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 7 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 8 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00693986 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.14034669 TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.10 , TOTAL = 3645.2 SECONDS ( 60.8 MIN) WALL CLOCK TIME: STEP = 0.33 , TOTAL = 7013.2 SECONDS ( 116.9 MIN) CPU UTILIZATION: STEP = 30.01%, TOTAL = 51.98% NSERCH= 65 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -0.9317869777 0.0039211330 0.0000000000 OXYGEN 8.0 0.5783280617 -0.5064169766 0.0000000000 CARBON 6.0 1.1233968052 -1.6229416455 0.0000000000 CARBON 6.0 0.3654655973 -2.7701964340 0.0000000000 CARBON 6.0 -2.1112317094 -1.3273515135 0.0000000000 OXYGEN 8.0 -1.9299380691 -0.0417848312 0.0000000000 HYDROGEN 1.0 2.2077111084 -1.7071607963 0.0000000000 HYDROGEN 1.0 -3.0711488979 -1.8121160665 0.0000000000 HYDROGEN 1.0 0.3917608583 -3.8363809407 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -0.9317869777 0.0039211330 0.0000000000 OXYGEN 8.0 0.5783280617 -0.5064169766 0.0000000000 CARBON 6.0 1.1233968052 -1.6229416455 0.0000000000 CARBON 6.0 0.3654655973 -2.7701964340 0.0000000000 CARBON 6.0 -2.1112317094 -1.3273515135 0.0000000000 OXYGEN 8.0 -1.9299380691 -0.0417848312 0.0000000000 HYDROGEN 1.0 2.2077111084 -1.7071607963 0.0000000000 HYDROGEN 1.0 -3.0711488979 -1.8121160665 0.0000000000 HYDROGEN 1.0 0.3917608583 -3.8363809407 0.0000000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 1 2 3.0122567 1.5940177 2 STRETCH 1 6 1.8882085 0.9991970 3 STRETCH 2 3 2.3479245 1.2424682 4 STRETCH 3 4 2.5983927 1.3750103 5 STRETCH 3 7 2.0552283 1.0875801 6 STRETCH 4 5 5.4165728 2.8663271 7 STRETCH 4 9 2.0154092 1.0665087 8 STRETCH 5 6 2.4534066 1.2982870 9 STRETCH 5 8 2.0321696 1.0753779 10 BEND 1 2 3 2.3508427 134.6933623 11 BEND 1 6 5 1.7566535 100.6488311 12 BEND 2 1 6 2.7699373 158.7057190 13 BEND 2 3 4 2.1036190 120.5284879 14 BEND 2 3 7 2.1024608 120.4621303 15 BEND 3 4 5 1.6271170 93.2269381 16 BEND 3 4 9 2.5331107 145.1365505 17 BEND 4 3 7 2.0771056 119.0093818 18 BEND 4 5 6 1.9582012 112.1966616 19 BEND 4 5 8 2.1464444 122.9822068 20 BEND 5 4 9 2.1229576 121.6365113 21 BEND 6 5 8 2.1785397 124.8211316 22 TORSION 1 2 3 4 0.0000000 0.0000000 23 TORSION 1 6 5 4 0.0000000 0.0000000 24 TORSION 2 1 6 5 0.0000000 0.0000000 25 TORSION 2 3 4 5 0.0000000 0.0000000 26 TORSION 3 2 1 6 0.0000000 0.0000000 27 TORSION 3 4 5 6 0.0000000 0.0000000 28 TORSION 7 3 4 9 0.0000000 0.0000000 29 TORSION 8 5 4 9 0.0000000 0.0000000 30 PLA.BEND 1 2 3 7 0.0000000 0.0000000 31 PLA.BEND 1 6 5 8 0.0000000 0.0000000 32 PLA.BEND 2 3 4 9 0.0000000 0.0000000 33 PLA.BEND 3 4 5 8 0.0000000 0.0000000 34 PLA.BEND 5 4 3 7 0.0000000 0.0000000 35 PLA.BEND 6 5 4 9 0.0000000 0.0000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ HYDROGEN OXYGEN CARBON CARBON 1 HYDROGEN 0.0000000 1.5940177 * 2.6211568 * 3.0624488 2 OXYGEN 1.5940177 * 0.0000000 1.2424682 * 2.2737651 * 3 CARBON 2.6211568 * 1.2424682 * 0.0000000 1.3750103 * 4 CARBON 3.0624488 2.2737651 * 1.3750103 * 0.0000000 5 CARBON 1.7785884 * 2.8120571 * 3.2481064 2.8663271 * 6 OXYGEN 0.9991970 * 2.5509375 * 3.4384460 3.5655445 7 HYDROGEN 3.5755069 2.0240244 * 1.0875801 * 2.1269493 * 8 HYDROGEN 2.8062182 * 3.8760201 4.1988094 3.5676655 9 HYDROGEN 4.0619821 3.3351863 2.3312239 * 1.0665087 * CARBON OXYGEN HYDROGEN HYDROGEN 1 HYDROGEN 1.7785884 * 0.9991970 * 3.5755069 2.8062182 * 2 OXYGEN 2.8120571 * 2.5509375 * 2.0240244 * 3.8760201 3 CARBON 3.2481064 3.4384460 1.0875801 * 4.1988094 4 CARBON 2.8663271 * 3.5655445 2.1269493 * 3.5676655 5 CARBON 0.0000000 1.2982870 * 4.3356109 1.0753779 * 6 OXYGEN 1.2982870 * 0.0000000 4.4602262 2.1062846 * 7 HYDROGEN 4.3356109 4.4602262 0.0000000 5.2799033 8 HYDROGEN 1.0753779 * 2.1062846 * 5.2799033 0.0000000 9 HYDROGEN 3.5440373 4.4485105 2.7984377 * 4.0111585 HYDROGEN 1 HYDROGEN 4.0619821 2 OXYGEN 3.3351863 3 CARBON 2.3312239 * 4 CARBON 1.0665087 * 5 CARBON 3.5440373 6 OXYGEN 4.4485105 7 HYDROGEN 2.7984377 * 8 HYDROGEN 4.0111585 9 HYDROGEN 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.08 , TOTAL = 3645.3 SECONDS ( 60.8 MIN) WALL CLOCK TIME: STEP = 0.21 , TOTAL = 7013.4 SECONDS ( 116.9 MIN) CPU UTILIZATION: STEP = 38.30%, TOTAL = 51.98% CONDITION NUMBER OF OVERLAP MATRIX IS: 2.94841250E+00 ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.16 , TOTAL = 3645.4 SECONDS ( 60.8 MIN) WALL CLOCK TIME: STEP = 0.49 , TOTAL = 7013.9 SECONDS ( 116.9 MIN) CPU UTILIZATION: STEP = 32.46%, TOTAL = 51.97% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.173999414 -265.173999414 0.008039 1.621E-04 1 0.0000 2 -265.174492479 -0.000493065 0.002619 6.336E-05 1 0.0000 3 -265.174550061 -0.000057583 0.000951 9.580E-06 1 0.0000 4 -265.174555329 -0.000005268 0.000452 2.632E-06 1 0.0000 5 -265.174557214 -0.000001885 0.000290 5.325E-06 1 0.0000 6 -265.174557926 -0.000000712 0.000096 1.079E-06 1 0.0000 7 -265.174558055 -0.000000129 0.000067 5.271E-07 1 0.0000 8 -265.174558101 -0.000000046 0.000022 3.530E-08 1 0.0000 9 -265.174558107 -0.000000006 0.000009 8.982E-09 1 0.0000 10 -265.174558108 -0.000000001 0.000005 1.661E-09 1 0.0000 11 -265.174558108 0.000000000 0.000002 1.725E-10 1 0.0000 12 -265.174558108 0.000000000 0.000000 1.080E-10 1 0.0000 13 -265.174558108 0.000000000 0.000000 3.936E-11 1 0.0000 14 -265.174558108 0.000000000 0.000000 1.337E-11 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1745581084 AFTER 14 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 15.84 , TOTAL = 3661.3 SECONDS ( 61.0 MIN) WALL CLOCK TIME: STEP = 28.46 , TOTAL = 7042.4 SECONDS ( 117.4 MIN) CPU UTILIZATION: STEP = 55.65%, TOTAL = 51.99% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.28 , TOTAL = 3661.6 SECONDS ( 61.0 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 7042.7 SECONDS ( 117.4 MIN) CPU UTILIZATION: STEP = 97.32%, TOTAL = 51.99% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.31 , TOTAL = 3661.9 SECONDS ( 61.0 MIN) WALL CLOCK TIME: STEP = 0.30 , TOTAL = 7043.0 SECONDS ( 117.4 MIN) CPU UTILIZATION: STEP = 104.33%, TOTAL = 51.99% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.174634830 -265.174634830 0.000041 6.958E-09 1 0.0000 2 -265.174634836 -0.000000006 0.000010 3.258E-09 1 0.0000 3 -265.174634838 -0.000000002 0.000008 2.877E-09 1 0.0000 4 -265.174634839 -0.000000001 0.000003 1.593E-10 1 0.0000 5 -265.174634839 0.000000000 0.000002 2.245E-10 1 0.0000 6 -265.174634839 0.000000000 0.000001 5.905E-11 1 0.0000 7 -265.174634839 0.000000000 0.000000 1.736E-11 1 0.0000 8 -265.174634839 0.000000000 0.000000 1.023E-11 1 0.0000 9 -265.174634839 0.000000000 0.000000 1.735E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1746348390 AFTER 9 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 10.81 , TOTAL = 3672.7 SECONDS ( 61.2 MIN) WALL CLOCK TIME: STEP = 17.43 , TOTAL = 7060.4 SECONDS ( 117.7 MIN) CPU UTILIZATION: STEP = 62.02%, TOTAL = 52.02% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.09 , TOTAL = 3672.8 SECONDS ( 61.2 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 7060.7 SECONDS ( 117.7 MIN) CPU UTILIZATION: STEP = 31.29%, TOTAL = 52.02% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.11 , TOTAL = 3672.9 SECONDS ( 61.2 MIN) WALL CLOCK TIME: STEP = 0.28 , TOTAL = 7061.0 SECONDS ( 117.7 MIN) CPU UTILIZATION: STEP = 39.28%, TOTAL = 52.02% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.174711464 -265.174711464 0.000041 6.826E-09 1 0.0000 2 -265.174711470 -0.000000006 0.000010 3.167E-09 1 0.0000 3 -265.174711471 -0.000000002 0.000008 2.808E-09 1 0.0000 4 -265.174711472 -0.000000001 0.000003 1.693E-10 1 0.0000 5 -265.174711472 0.000000000 0.000002 2.492E-10 1 0.0000 6 -265.174711472 0.000000000 0.000001 5.954E-11 1 0.0000 7 -265.174711472 0.000000000 0.000000 1.694E-11 1 0.0000 8 -265.174711472 0.000000000 0.000000 1.042E-11 1 0.0000 9 -265.174711472 0.000000000 0.000000 1.727E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1747114725 AFTER 9 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 9.67 , TOTAL = 3682.6 SECONDS ( 61.4 MIN) WALL CLOCK TIME: STEP = 18.74 , TOTAL = 7079.7 SECONDS ( 118.0 MIN) CPU UTILIZATION: STEP = 51.61%, TOTAL = 52.02% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.15 , TOTAL = 3682.7 SECONDS ( 61.4 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 7080.0 SECONDS ( 118.0 MIN) CPU UTILIZATION: STEP = 51.78%, TOTAL = 52.02% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.16 , TOTAL = 3682.9 SECONDS ( 61.4 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 7080.3 SECONDS ( 118.0 MIN) CPU UTILIZATION: STEP = 54.40%, TOTAL = 52.02% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.174498839 -265.174498839 0.000126 4.285E-08 1 0.0000 2 -265.174498888 -0.000000049 0.000034 1.547E-08 1 0.0000 3 -265.174498904 -0.000000016 0.000023 2.120E-08 1 0.0000 4 -265.174498912 -0.000000008 0.000007 1.551E-09 1 0.0000 5 -265.174498913 -0.000000001 0.000004 2.561E-09 1 0.0000 6 -265.174498913 0.000000000 0.000003 3.883E-10 1 0.0000 7 -265.174498914 0.000000000 0.000001 1.137E-10 1 0.0000 8 -265.174498914 0.000000000 0.000000 6.433E-11 1 0.0000 9 -265.174498914 0.000000000 0.000000 1.052E-11 1 0.0000 10 -265.174498914 0.000000000 0.000000 3.886E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1744989135 AFTER 10 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 9.85 , TOTAL = 3692.7 SECONDS ( 61.5 MIN) WALL CLOCK TIME: STEP = 20.71 , TOTAL = 7101.0 SECONDS ( 118.3 MIN) CPU UTILIZATION: STEP = 47.56%, TOTAL = 52.00% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.09 , TOTAL = 3692.8 SECONDS ( 61.5 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 7101.3 SECONDS ( 118.4 MIN) CPU UTILIZATION: STEP = 31.31%, TOTAL = 52.00% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.10 , TOTAL = 3692.9 SECONDS ( 61.5 MIN) WALL CLOCK TIME: STEP = 0.26 , TOTAL = 7101.5 SECONDS ( 118.4 MIN) CPU UTILIZATION: STEP = 39.05%, TOTAL = 52.00% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.174439639 -265.174439639 0.000046 7.262E-09 1 0.0000 2 -265.174439645 -0.000000006 0.000013 1.595E-09 1 0.0000 3 -265.174439647 -0.000000002 0.000008 2.994E-09 1 0.0000 4 -265.174439648 -0.000000001 0.000003 5.568E-10 1 0.0000 5 -265.174439648 0.000000000 0.000002 3.765E-10 1 0.0000 6 -265.174439648 0.000000000 0.000001 3.751E-11 1 0.0000 7 -265.174439648 0.000000000 0.000000 1.251E-11 1 0.0000 8 -265.174439648 0.000000000 0.000000 5.490E-12 1 0.0000 9 -265.174439648 0.000000000 0.000000 9.611E-13 1 0.0000 10 -265.174439648 0.000000000 0.000000 7.751E-14 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1744396479 AFTER 10 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 9.89 , TOTAL = 3702.8 SECONDS ( 61.7 MIN) WALL CLOCK TIME: STEP = 19.02 , TOTAL = 7120.6 SECONDS ( 118.7 MIN) CPU UTILIZATION: STEP = 52.00%, TOTAL = 52.00% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.31 , TOTAL = 3703.1 SECONDS ( 61.7 MIN) WALL CLOCK TIME: STEP = 0.31 , TOTAL = 7120.9 SECONDS ( 118.7 MIN) CPU UTILIZATION: STEP = 99.47%, TOTAL = 52.00% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.35 , TOTAL = 3703.5 SECONDS ( 61.7 MIN) WALL CLOCK TIME: STEP = 0.34 , TOTAL = 7121.2 SECONDS ( 118.7 MIN) CPU UTILIZATION: STEP = 104.43%, TOTAL = 52.01% Norm(a2) = 0.1304198541 Norm(b2) = 0.1055171270 Norm(a1) = 0.1297791340 Norm(b1) = 0.1051512727 Alpha(a2,b2) = 0.9808420112 Alpha(a1,b1) = 0.9764144184 Alpha(a1,a2) = 0.9931611961 Alpha(b1,b2) = 0.9941247874 Alpha(a1,b2) = 0.9601521579 Alpha(a2,b1) = 0.9848924505 Lambda 1 = 22.9477889095 Lambda 2 = 3.2321415382 Lambda sc = 3.1525185773 Lambda = 3.0000000000 DELTA ENERGY IS 0.023493295481 NSERCH= 65 ENERGY= -265.1947041 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 HYDROGEN 1.0 0.0241239 -0.0060374 0.0000000 2 OXYGEN 8.0 -0.0148921 -0.0079390 0.0000000 3 CARBON 6.0 0.0262278 0.0251100 0.0000000 4 CARBON 6.0 -0.0322012 -0.0194862 0.0000000 5 CARBON 6.0 -0.0445040 0.0082634 0.0000000 6 OXYGEN 8.0 0.0162177 0.0065078 0.0000000 7 HYDROGEN 1.0 0.0010747 0.0061885 0.0000000 8 HYDROGEN 1.0 0.0129850 -0.0128176 0.0000000 9 HYDROGEN 1.0 0.0109682 0.0002104 0.0000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 SYM.CRD. 2.5557430 0.0118540 2 SYM.CRD. 0.1206481 -0.0055176 3 SYM.CRD. 0.6035062 0.0115110 4 SYM.CRD. 0.0371266 0.0201854 5 SYM.CRD. -3.2043802 0.0033677 6 SYM.CRD. -1.6098861 -0.0259418 7 SYM.CRD. 0.0000000 0.0000000 8 SYM.CRD. 0.0000000 0.0000000 9 SYM.CRD. -0.8652815 0.0028596 10 SYM.CRD. -0.2089179 0.0008447 11 SYM.CRD. 0.0000000 0.0000000 12 SYM.CRD. -0.4241300 0.0289995 13 SYM.CRD. 0.2866393 0.0071696 14 SYM.CRD. 0.0485856 0.0014314 15 SYM.CRD. -0.2277932 -0.0071209 16 SYM.CRD. 0.1470452 0.0323820 17 SYM.CRD. 0.4385482 -0.0096708 18 SYM.CRD. 0.0000000 0.0000000 19 SYM.CRD. 0.8535712 -0.0036140 20 SYM.CRD. 0.0000000 0.0000000 21 SYM.CRD. 0.0000000 0.0000000 MAXIMUM GRADIENT = 0.0323820 RMS GRADIENT = 0.0129181 HESSIAN UPDATED USING THE BFGS FORMULA RADIUS OF STEP TAKEN= 0.07749 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00025723 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 5 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 6 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 7 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 8 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 9 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 10 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00526494 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.15618468 TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.46 , TOTAL = 3703.9 SECONDS ( 61.7 MIN) WALL CLOCK TIME: STEP = 0.50 , TOTAL = 7121.7 SECONDS ( 118.7 MIN) CPU UTILIZATION: STEP = 92.90%, TOTAL = 52.01% NSERCH= 66 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -0.9487153318 0.0222640216 0.0000000000 OXYGEN 8.0 0.5614558590 -0.5207696873 0.0000000000 CARBON 6.0 1.1265894199 -1.6281256099 0.0000000000 CARBON 6.0 0.3865108837 -2.7804446135 0.0000000000 CARBON 6.0 -2.0981813080 -1.3163035311 0.0000000000 OXYGEN 8.0 -1.9437579197 -0.0248374191 0.0000000000 HYDROGEN 1.0 2.2117218174 -1.6914696042 0.0000000000 HYDROGEN 1.0 -3.0463231824 -1.8250776436 0.0000000000 HYDROGEN 1.0 0.4229723768 -3.8464317655 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -0.9487153318 0.0222640216 0.0000000000 OXYGEN 8.0 0.5614558590 -0.5207696873 0.0000000000 CARBON 6.0 1.1265894199 -1.6281256099 0.0000000000 CARBON 6.0 0.3865108837 -2.7804446135 0.0000000000 CARBON 6.0 -2.0981813080 -1.3163035311 0.0000000000 OXYGEN 8.0 -1.9437579197 -0.0248374191 0.0000000000 HYDROGEN 1.0 2.2117218174 -1.6914696042 0.0000000000 HYDROGEN 1.0 -3.0463231824 -1.8250776436 0.0000000000 HYDROGEN 1.0 0.4229723768 -3.8464317655 0.0000000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 1 2 3.0327027 1.6048373 2 STRETCH 1 6 1.8824633 0.9961568 3 STRETCH 2 3 2.3493581 1.2432269 4 STRETCH 3 4 2.5879970 1.3695092 5 STRETCH 3 7 2.0540937 1.0869797 6 STRETCH 4 5 5.4499528 2.8839911 7 STRETCH 4 9 2.0156017 1.0666105 8 STRETCH 5 6 2.4579018 1.3006657 9 STRETCH 5 8 2.0333874 1.0760224 10 BEND 1 2 3 2.3878731 136.8150500 11 BEND 1 6 5 1.7371043 99.5287426 12 BEND 2 1 6 2.7491044 157.5120804 13 BEND 2 3 4 2.0987946 120.2520703 14 BEND 2 3 7 2.1009939 120.3780841 15 BEND 3 4 5 1.6092167 92.2013251 16 BEND 3 4 9 2.5364928 145.3303304 17 BEND 4 3 7 2.0833968 119.3698456 18 BEND 4 5 6 1.9842776 113.6907317 19 BEND 4 5 8 2.1166062 121.2725993 20 BEND 5 4 9 2.1374758 122.4683446 21 BEND 6 5 8 2.1823016 125.0366689 22 TORSION 1 2 3 4 0.0000000 0.0000000 23 TORSION 1 6 5 4 0.0000000 0.0000009 24 TORSION 2 1 6 5 0.0000000 0.0000000 25 TORSION 2 3 4 5 0.0000000 0.0000000 26 TORSION 3 2 1 6 0.0000000 0.0000000 27 TORSION 3 4 5 6 0.0000000 0.0000000 28 TORSION 7 3 4 9 0.0000000 0.0000000 29 TORSION 8 5 4 9 0.0000000 0.0000000 30 PLA.BEND 1 2 3 7 0.0000000 0.0000000 31 PLA.BEND 1 6 5 8 0.0000000 0.0000000 32 PLA.BEND 2 3 4 9 0.0000000 0.0000000 33 PLA.BEND 3 4 5 8 0.0000000 0.0000000 34 PLA.BEND 5 4 3 7 0.0000000 0.0000000 35 PLA.BEND 6 5 4 9 0.0000000 0.0000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ HYDROGEN OXYGEN CARBON CARBON 1 HYDROGEN 0.0000000 1.6048373 * 2.6515421 * 3.1045136 2 OXYGEN 1.6048373 * 0.0000000 1.2432269 * 2.2664370 * 3 CARBON 2.6515421 * 1.2432269 * 0.0000000 1.3695092 * 4 CARBON 3.1045136 2.2664370 * 1.3695092 * 0.0000000 5 CARBON 1.7643795 * 2.7760663 * 3.2398116 2.8839911 * 6 OXYGEN 0.9961568 * 2.5538295 * 3.4637503 3.6088120 7 HYDROGEN 3.5951698 2.0233428 * 1.0869797 * 2.1253850 * 8 HYDROGEN 2.7951082 * 3.8363119 4.1775579 3.5632956 9 HYDROGEN 4.1046722 3.3285441 2.3272213 * 1.0666105 * CARBON OXYGEN HYDROGEN HYDROGEN 1 HYDROGEN 1.7643795 * 0.9961568 * 3.5951698 2.7951082 * 2 OXYGEN 2.7760663 * 2.5538295 * 2.0233428 * 3.8363119 3 CARBON 3.2398116 3.4637503 1.0869797 * 4.1775579 4 CARBON 2.8839911 * 3.6088120 2.1253850 * 3.5632956 5 CARBON 0.0000000 1.3006657 * 4.3262009 1.0760224 * 6 OXYGEN 1.3006657 * 0.0000000 4.4772396 2.1110460 * 7 HYDROGEN 4.3262009 4.4772396 0.0000000 5.2597422 8 HYDROGEN 1.0760224 * 2.1110460 * 5.2597422 0.0000000 9 HYDROGEN 3.5718013 4.4951080 2.8006225 * 4.0152066 HYDROGEN 1 HYDROGEN 4.1046722 2 OXYGEN 3.3285441 3 CARBON 2.3272213 * 4 CARBON 1.0666105 * 5 CARBON 3.5718013 6 OXYGEN 4.4951080 7 HYDROGEN 2.8006225 * 8 HYDROGEN 4.0152066 9 HYDROGEN 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.20 , TOTAL = 3704.1 SECONDS ( 61.7 MIN) WALL CLOCK TIME: STEP = 0.20 , TOTAL = 7121.9 SECONDS ( 118.7 MIN) CPU UTILIZATION: STEP = 99.58%, TOTAL = 52.01% CONDITION NUMBER OF OVERLAP MATRIX IS: 2.95526672E+00 ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.49 , TOTAL = 3704.6 SECONDS ( 61.7 MIN) WALL CLOCK TIME: STEP = 0.49 , TOTAL = 7122.4 SECONDS ( 118.7 MIN) CPU UTILIZATION: STEP = 100.44%, TOTAL = 52.01% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.168947268 -265.168947268 0.008312 1.554E-04 1 0.0000 2 -265.169448624 -0.000501355 0.002527 6.030E-05 1 0.0000 3 -265.169506727 -0.000058103 0.000789 8.941E-06 1 0.0000 4 -265.169511364 -0.000004637 0.000504 2.516E-06 1 0.0000 5 -265.169513175 -0.000001811 0.000291 4.841E-06 1 0.0000 6 -265.169513799 -0.000000623 0.000088 9.307E-07 1 0.0000 7 -265.169513911 -0.000000112 0.000064 5.521E-07 1 0.0000 8 -265.169513956 -0.000000045 0.000028 5.029E-08 1 0.0000 9 -265.169513963 -0.000000006 0.000014 1.017E-08 1 0.0000 10 -265.169513964 -0.000000001 0.000005 1.656E-09 1 0.0000 11 -265.169513964 0.000000000 0.000001 5.829E-10 1 0.0000 12 -265.169513964 0.000000000 0.000000 1.493E-10 1 0.0000 13 -265.169513964 0.000000000 0.000000 3.088E-11 1 0.0000 14 -265.169513964 0.000000000 0.000000 9.471E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1695139639 AFTER 14 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 13.06 , TOTAL = 3717.7 SECONDS ( 62.0 MIN) WALL CLOCK TIME: STEP = 26.69 , TOTAL = 7149.1 SECONDS ( 119.2 MIN) CPU UTILIZATION: STEP = 48.94%, TOTAL = 52.00% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.14 , TOTAL = 3717.8 SECONDS ( 62.0 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 7149.4 SECONDS ( 119.2 MIN) CPU UTILIZATION: STEP = 48.50%, TOTAL = 52.00% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.14 , TOTAL = 3717.9 SECONDS ( 62.0 MIN) WALL CLOCK TIME: STEP = 0.26 , TOTAL = 7149.6 SECONDS ( 119.2 MIN) CPU UTILIZATION: STEP = 54.67%, TOTAL = 52.00% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.169590244 -265.169590244 0.000039 6.565E-09 1 0.0000 2 -265.169590250 -0.000000006 0.000011 2.905E-09 1 0.0000 3 -265.169590252 -0.000000002 0.000008 2.547E-09 1 0.0000 4 -265.169590252 -0.000000001 0.000003 1.620E-10 1 0.0000 5 -265.169590253 0.000000000 0.000002 2.185E-10 1 0.0000 6 -265.169590253 0.000000000 0.000001 5.688E-11 1 0.0000 7 -265.169590253 0.000000000 0.000000 1.673E-11 1 0.0000 8 -265.169590253 0.000000000 0.000000 8.400E-12 1 0.0000 9 -265.169590253 0.000000000 0.000000 1.693E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1695902526 AFTER 9 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 10.35 , TOTAL = 3728.3 SECONDS ( 62.1 MIN) WALL CLOCK TIME: STEP = 17.51 , TOTAL = 7167.1 SECONDS ( 119.5 MIN) CPU UTILIZATION: STEP = 59.09%, TOTAL = 52.02% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.14 , TOTAL = 3728.4 SECONDS ( 62.1 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 7167.4 SECONDS ( 119.5 MIN) CPU UTILIZATION: STEP = 48.67%, TOTAL = 52.02% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.16 , TOTAL = 3728.6 SECONDS ( 62.1 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 7167.7 SECONDS ( 119.5 MIN) CPU UTILIZATION: STEP = 55.54%, TOTAL = 52.02% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.169666436 -265.169666436 0.000040 6.658E-09 1 0.0000 2 -265.169666441 -0.000000006 0.000011 3.029E-09 1 0.0000 3 -265.169666443 -0.000000002 0.000008 2.722E-09 1 0.0000 4 -265.169666444 -0.000000001 0.000003 1.673E-10 1 0.0000 5 -265.169666444 0.000000000 0.000002 2.320E-10 1 0.0000 6 -265.169666444 0.000000000 0.000001 5.971E-11 1 0.0000 7 -265.169666444 0.000000000 0.000000 1.733E-11 1 0.0000 8 -265.169666444 0.000000000 0.000000 9.111E-12 1 0.0000 9 -265.169666444 0.000000000 0.000000 1.777E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1696664441 AFTER 9 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 9.33 , TOTAL = 3737.9 SECONDS ( 62.3 MIN) WALL CLOCK TIME: STEP = 17.24 , TOTAL = 7184.9 SECONDS ( 119.7 MIN) CPU UTILIZATION: STEP = 54.12%, TOTAL = 52.02% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.27 , TOTAL = 3738.2 SECONDS ( 62.3 MIN) WALL CLOCK TIME: STEP = 0.28 , TOTAL = 7185.2 SECONDS ( 119.8 MIN) CPU UTILIZATION: STEP = 97.58%, TOTAL = 52.03% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.27 , TOTAL = 3738.5 SECONDS ( 62.3 MIN) WALL CLOCK TIME: STEP = 0.26 , TOTAL = 7185.5 SECONDS ( 119.8 MIN) CPU UTILIZATION: STEP = 102.25%, TOTAL = 52.03% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.169453788 -265.169453788 0.000127 4.251E-08 1 0.0000 2 -265.169453836 -0.000000048 0.000035 1.519E-08 1 0.0000 3 -265.169453852 -0.000000016 0.000023 2.107E-08 1 0.0000 4 -265.169453860 -0.000000008 0.000007 1.579E-09 1 0.0000 5 -265.169453861 -0.000000001 0.000004 2.488E-09 1 0.0000 6 -265.169453861 0.000000000 0.000003 4.144E-10 1 0.0000 7 -265.169453861 0.000000000 0.000001 1.223E-10 1 0.0000 8 -265.169453861 0.000000000 0.000000 6.272E-11 1 0.0000 9 -265.169453861 0.000000000 0.000000 1.038E-11 1 0.0000 10 -265.169453861 0.000000000 0.000000 4.588E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1694538612 AFTER 10 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 10.58 , TOTAL = 3749.0 SECONDS ( 62.5 MIN) WALL CLOCK TIME: STEP = 19.28 , TOTAL = 7204.8 SECONDS ( 120.1 MIN) CPU UTILIZATION: STEP = 54.86%, TOTAL = 52.04% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.10 , TOTAL = 3749.1 SECONDS ( 62.5 MIN) WALL CLOCK TIME: STEP = 0.32 , TOTAL = 7205.1 SECONDS ( 120.1 MIN) CPU UTILIZATION: STEP = 31.71%, TOTAL = 52.03% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.10 , TOTAL = 3749.3 SECONDS ( 62.5 MIN) WALL CLOCK TIME: STEP = 0.26 , TOTAL = 7205.3 SECONDS ( 120.1 MIN) CPU UTILIZATION: STEP = 39.20%, TOTAL = 52.03% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.169393678 -265.169393678 0.000048 7.343E-09 1 0.0000 2 -265.169393684 -0.000000006 0.000014 1.623E-09 1 0.0000 3 -265.169393686 -0.000000002 0.000008 3.068E-09 1 0.0000 4 -265.169393687 -0.000000001 0.000003 5.971E-10 1 0.0000 5 -265.169393687 0.000000000 0.000002 3.895E-10 1 0.0000 6 -265.169393687 0.000000000 0.000001 4.262E-11 1 0.0000 7 -265.169393687 0.000000000 0.000000 1.485E-11 1 0.0000 8 -265.169393687 0.000000000 0.000000 5.947E-12 1 0.0000 9 -265.169393687 0.000000000 0.000000 9.917E-13 1 0.0000 10 -265.169393687 0.000000000 0.000000 1.005E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1693936872 AFTER 10 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 10.87 , TOTAL = 3760.1 SECONDS ( 62.7 MIN) WALL CLOCK TIME: STEP = 19.98 , TOTAL = 7225.3 SECONDS ( 120.4 MIN) CPU UTILIZATION: STEP = 54.40%, TOTAL = 52.04% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.32 , TOTAL = 3760.4 SECONDS ( 62.7 MIN) WALL CLOCK TIME: STEP = 0.31 , TOTAL = 7225.6 SECONDS ( 120.4 MIN) CPU UTILIZATION: STEP = 102.01%, TOTAL = 52.04% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.34 , TOTAL = 3760.8 SECONDS ( 62.7 MIN) WALL CLOCK TIME: STEP = 0.34 , TOTAL = 7226.0 SECONDS ( 120.4 MIN) CPU UTILIZATION: STEP = 101.18%, TOTAL = 52.05% Norm(a2) = 0.1299006385 Norm(b2) = 0.1054152837 Norm(a1) = 0.1304198541 Norm(b1) = 0.1055171270 Alpha(a2,b2) = 0.9751304358 Alpha(a1,b1) = 0.9808420112 Alpha(a1,a2) = 0.9957988000 Alpha(b1,b2) = 0.9971261580 Alpha(a1,b2) = 0.9830685151 Alpha(a2,b1) = 0.9663824623 Lambda 1 = 19.1116739918 Lambda 2 = 2.6390419669 Lambda sc = 2.7390803946 Lambda = 2.7390803946 DELTA ENERGY IS 0.021694200468 NSERCH= 66 ENERGY= -265.2010281 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 HYDROGEN 1.0 0.0237127 -0.0075548 0.0000000 2 OXYGEN 8.0 -0.0150737 -0.0095074 0.0000000 3 CARBON 6.0 0.0295044 0.0213869 0.0000000 4 CARBON 6.0 -0.0309211 -0.0194936 0.0000000 5 CARBON 6.0 -0.0519311 0.0124822 0.0000000 6 OXYGEN 8.0 0.0156790 0.0104177 0.0000000 7 HYDROGEN 1.0 0.0008136 0.0072933 0.0000000 8 HYDROGEN 1.0 0.0152005 -0.0153850 0.0000000 9 HYDROGEN 1.0 0.0130157 0.0003607 0.0000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 SYM.CRD. 2.5580385 0.0116677 2 SYM.CRD. 0.1230763 -0.0027245 3 SYM.CRD. 0.6012287 0.0160491 4 SYM.CRD. 0.0106678 0.0169908 5 SYM.CRD. -3.2116780 0.0024724 6 SYM.CRD. -1.6278979 -0.0326133 7 SYM.CRD. 0.0000000 0.0000000 8 SYM.CRD. 0.0000000 0.0000000 9 SYM.CRD. -0.8588134 0.0029600 10 SYM.CRD. -0.2003961 0.0017550 11 SYM.CRD. 0.0000000 0.0000000 12 SYM.CRD. -0.4361656 0.0286180 13 SYM.CRD. 0.2805093 0.0070149 14 SYM.CRD. 0.0494341 0.0015278 15 SYM.CRD. -0.2368868 -0.0112413 16 SYM.CRD. 0.1477182 0.0344758 17 SYM.CRD. 0.4310216 -0.0078490 18 SYM.CRD. 0.0000000 0.0000000 19 SYM.CRD. 0.8658200 -0.0026507 20 SYM.CRD. 0.0000000 0.0000000 21 SYM.CRD. 0.0000000 0.0000000 MAXIMUM GRADIENT = 0.0344758 RMS GRADIENT = 0.0138452 HESSIAN UPDATED USING THE BFGS FORMULA RADIUS OF STEP TAKEN= 0.07741 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00026862 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 5 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00468442 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.13018773 TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.16 , TOTAL = 3760.9 SECONDS ( 62.7 MIN) WALL CLOCK TIME: STEP = 0.16 , TOTAL = 7226.1 SECONDS ( 120.4 MIN) CPU UTILIZATION: STEP = 101.46%, TOTAL = 52.05% NSERCH= 67 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -0.9649666663 0.0431204743 0.0000000000 OXYGEN 8.0 0.5434428961 -0.5351693936 0.0000000000 CARBON 6.0 1.1287483202 -1.6326718869 0.0000000000 CARBON 6.0 0.4064134773 -2.7905200824 0.0000000000 CARBON 6.0 -2.0828888087 -1.3055323785 0.0000000000 OXYGEN 8.0 -1.9565761461 -0.0084956711 0.0000000000 HYDROGEN 1.0 2.2143060679 -1.6754226095 0.0000000000 HYDROGEN 1.0 -3.0192551453 -1.8371583372 0.0000000000 HYDROGEN 1.0 0.4541170336 -3.8562277641 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -0.9649666663 0.0431204743 0.0000000000 OXYGEN 8.0 0.5434428961 -0.5351693936 0.0000000000 CARBON 6.0 1.1287483202 -1.6326718869 0.0000000000 CARBON 6.0 0.4064134773 -2.7905200824 0.0000000000 CARBON 6.0 -2.0828888087 -1.3055323785 0.0000000000 OXYGEN 8.0 -1.9565761461 -0.0084956711 0.0000000000 HYDROGEN 1.0 2.2143060679 -1.6754226095 0.0000000000 HYDROGEN 1.0 -3.0192551453 -1.8371583372 0.0000000000 HYDROGEN 1.0 0.4541170336 -3.8562277641 0.0000000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 1 2 3.0527812 1.6154623 2 STRETCH 1 6 1.8764071 0.9929520 3 STRETCH 2 3 2.3504835 1.2438224 4 STRETCH 3 4 2.5788910 1.3646905 5 STRETCH 3 7 2.0529968 1.0863992 6 STRETCH 4 5 5.4775377 2.8985883 7 STRETCH 4 9 2.0159121 1.0667748 8 STRETCH 5 6 2.4626393 1.3031727 9 STRETCH 5 8 2.0347778 1.0767581 10 BEND 1 2 3 2.4268277 139.0469844 11 BEND 1 6 5 1.7198817 98.5419646 12 BEND 2 1 6 2.7234919 156.0445921 13 BEND 2 3 4 2.0938772 119.9703238 14 BEND 2 3 7 2.1000939 120.3265179 15 BEND 3 4 5 1.5906980 91.1402829 16 BEND 3 4 9 2.5390813 145.4786408 17 BEND 4 3 7 2.0892142 119.7031582 18 BEND 4 5 6 2.0115941 115.2558522 19 BEND 4 5 8 2.0873436 119.5959776 20 BEND 5 4 9 2.1534060 123.3810763 21 BEND 6 5 8 2.1842476 125.1481702 22 TORSION 1 2 3 4 0.0000000 0.0000000 23 TORSION 1 6 5 4 0.0000000 0.0000000 24 TORSION 2 1 6 5 0.0000000 0.0000000 25 TORSION 2 3 4 5 0.0000000 0.0000000 26 TORSION 3 2 1 6 0.0000000 0.0000000 27 TORSION 3 4 5 6 0.0000000 0.0000000 28 TORSION 7 3 4 9 0.0000000 0.0000000 29 TORSION 8 5 4 9 0.0000000 0.0000000 30 PLA.BEND 1 2 3 7 0.0000000 0.0000000 31 PLA.BEND 1 6 5 8 0.0000000 0.0000000 32 PLA.BEND 2 3 4 9 0.0000000 0.0000000 33 PLA.BEND 3 4 5 8 0.0000000 0.0000000 34 PLA.BEND 5 4 3 7 0.0000000 0.0000000 35 PLA.BEND 6 5 4 9 0.0000000 0.0000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ HYDROGEN OXYGEN CARBON CARBON 1 HYDROGEN 0.0000000 1.6154623 * 2.6817760 * 3.1480474 2 OXYGEN 1.6154623 * 0.0000000 1.2438224 * 2.2595096 * 3 CARBON 2.6817760 * 1.2438224 * 0.0000000 1.3646905 * 4 CARBON 3.1480474 2.2595096 * 1.3646905 * 0.0000000 5 CARBON 1.7517461 * 2.7369833 * 3.2282555 2.8985883 * 6 OXYGEN 0.9929520 * 2.5548934 * 3.4867141 3.6501205 7 HYDROGEN 3.6140234 2.0228596 * 1.0863992 * 2.1241276 * 8 HYDROGEN 2.7848787 * 3.7931507 4.1530407 3.5558549 9 HYDROGEN 4.1495440 3.3222594 2.3236454 * 1.0667748 * CARBON OXYGEN HYDROGEN HYDROGEN 1 HYDROGEN 1.7517461 * 0.9929520 * 3.6140234 2.7848787 * 2 OXYGEN 2.7369833 * 2.5548934 * 2.0228596 * 3.7931507 3 CARBON 3.2282555 3.4867141 1.0863992 * 4.1530407 4 CARBON 2.8985883 * 3.6501205 2.1241276 * 3.5558549 5 CARBON 0.0000000 1.3031727 * 4.3130850 1.0767581 * 6 OXYGEN 1.3031727 * 0.0000000 4.4916482 2.1150163 * 7 HYDROGEN 4.3130850 4.4916482 0.0000000 5.2360597 8 HYDROGEN 1.0767581 * 2.1150163 * 5.2360597 0.0000000 9 HYDROGEN 3.5975611 4.5405378 2.8025304 * 4.0175808 HYDROGEN 1 HYDROGEN 4.1495440 2 OXYGEN 3.3222594 3 CARBON 2.3236454 * 4 CARBON 1.0667748 * 5 CARBON 3.5975611 6 OXYGEN 4.5405378 7 HYDROGEN 2.8025304 * 8 HYDROGEN 4.0175808 9 HYDROGEN 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.20 , TOTAL = 3761.1 SECONDS ( 62.7 MIN) WALL CLOCK TIME: STEP = 0.21 , TOTAL = 7226.3 SECONDS ( 120.4 MIN) CPU UTILIZATION: STEP = 95.98%, TOTAL = 52.05% CONDITION NUMBER OF OVERLAP MATRIX IS: 2.96145565E+00 ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.58 , TOTAL = 3761.7 SECONDS ( 62.7 MIN) WALL CLOCK TIME: STEP = 0.57 , TOTAL = 7226.9 SECONDS ( 120.4 MIN) CPU UTILIZATION: STEP = 101.42%, TOTAL = 52.05% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.164024255 -265.164024255 0.008471 1.632E-04 1 0.0000 2 -265.164549038 -0.000524783 0.002564 6.474E-05 1 0.0000 3 -265.164610440 -0.000061402 0.000757 9.495E-06 1 0.0000 4 -265.164615333 -0.000004893 0.000511 2.656E-06 1 0.0000 5 -265.164617153 -0.000001820 0.000278 4.630E-06 1 0.0000 6 -265.164617704 -0.000000551 0.000083 9.499E-07 1 0.0000 7 -265.164617805 -0.000000101 0.000062 6.268E-07 1 0.0000 8 -265.164617850 -0.000000045 0.000032 8.067E-08 1 0.0000 9 -265.164617858 -0.000000008 0.000016 1.293E-08 1 0.0000 10 -265.164617860 -0.000000001 0.000005 2.423E-09 1 0.0000 11 -265.164617860 0.000000000 0.000001 6.134E-10 1 0.0000 12 -265.164617860 0.000000000 0.000000 1.114E-10 1 0.0000 13 -265.164617860 0.000000000 0.000000 1.537E-11 1 0.0000 14 -265.164617860 0.000000000 0.000000 3.919E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1646178600 AFTER 14 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 13.11 , TOTAL = 3774.8 SECONDS ( 62.9 MIN) WALL CLOCK TIME: STEP = 26.15 , TOTAL = 7253.1 SECONDS ( 120.9 MIN) CPU UTILIZATION: STEP = 50.14%, TOTAL = 52.04% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.28 , TOTAL = 3775.1 SECONDS ( 62.9 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 7253.3 SECONDS ( 120.9 MIN) CPU UTILIZATION: STEP = 96.99%, TOTAL = 52.05% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.30 , TOTAL = 3775.4 SECONDS ( 62.9 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 7253.6 SECONDS ( 120.9 MIN) CPU UTILIZATION: STEP = 104.13%, TOTAL = 52.05% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.164693627 -265.164693627 0.000038 6.318E-09 1 0.0000 2 -265.164693632 -0.000000005 0.000011 2.762E-09 1 0.0000 3 -265.164693634 -0.000000002 0.000007 2.411E-09 1 0.0000 4 -265.164693635 -0.000000001 0.000003 1.596E-10 1 0.0000 5 -265.164693635 0.000000000 0.000001 1.938E-10 1 0.0000 6 -265.164693635 0.000000000 0.000001 5.621E-11 1 0.0000 7 -265.164693635 0.000000000 0.000000 1.813E-11 1 0.0000 8 -265.164693635 0.000000000 0.000000 7.152E-12 1 0.0000 9 -265.164693635 0.000000000 0.000000 1.673E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1646936347 AFTER 9 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 8.21 , TOTAL = 3783.6 SECONDS ( 63.1 MIN) WALL CLOCK TIME: STEP = 17.25 , TOTAL = 7270.9 SECONDS ( 121.2 MIN) CPU UTILIZATION: STEP = 47.60%, TOTAL = 52.04% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.15 , TOTAL = 3783.8 SECONDS ( 63.1 MIN) WALL CLOCK TIME: STEP = 0.31 , TOTAL = 7271.2 SECONDS ( 121.2 MIN) CPU UTILIZATION: STEP = 48.17%, TOTAL = 52.04% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.16 , TOTAL = 3783.9 SECONDS ( 63.1 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 7271.5 SECONDS ( 121.2 MIN) CPU UTILIZATION: STEP = 55.54%, TOTAL = 52.04% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.164769304 -265.164769304 0.000039 6.385E-09 1 0.0000 2 -265.164769309 -0.000000005 0.000011 2.858E-09 1 0.0000 3 -265.164769311 -0.000000002 0.000007 2.561E-09 1 0.0000 4 -265.164769312 -0.000000001 0.000003 1.655E-10 1 0.0000 5 -265.164769312 0.000000000 0.000001 2.085E-10 1 0.0000 6 -265.164769312 0.000000000 0.000001 5.899E-11 1 0.0000 7 -265.164769312 0.000000000 0.000000 1.865E-11 1 0.0000 8 -265.164769312 0.000000000 0.000000 7.752E-12 1 0.0000 9 -265.164769312 0.000000000 0.000000 1.762E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1647693118 AFTER 9 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 9.99 , TOTAL = 3793.9 SECONDS ( 63.2 MIN) WALL CLOCK TIME: STEP = 17.23 , TOTAL = 7288.7 SECONDS ( 121.5 MIN) CPU UTILIZATION: STEP = 57.98%, TOTAL = 52.05% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.10 , TOTAL = 3794.0 SECONDS ( 63.2 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 7289.0 SECONDS ( 121.5 MIN) CPU UTILIZATION: STEP = 34.40%, TOTAL = 52.05% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.10 , TOTAL = 3794.1 SECONDS ( 63.2 MIN) WALL CLOCK TIME: STEP = 0.26 , TOTAL = 7289.3 SECONDS ( 121.5 MIN) CPU UTILIZATION: STEP = 39.05%, TOTAL = 52.05% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.164556839 -265.164556839 0.000127 4.180E-08 1 0.0000 2 -265.164556886 -0.000000047 0.000037 1.485E-08 1 0.0000 3 -265.164556902 -0.000000016 0.000023 2.079E-08 1 0.0000 4 -265.164556909 -0.000000008 0.000008 1.619E-09 1 0.0000 5 -265.164556910 -0.000000001 0.000005 2.402E-09 1 0.0000 6 -265.164556911 0.000000000 0.000003 4.485E-10 1 0.0000 7 -265.164556911 0.000000000 0.000001 1.346E-10 1 0.0000 8 -265.164556911 0.000000000 0.000000 6.337E-11 1 0.0000 9 -265.164556911 0.000000000 0.000000 1.169E-11 1 0.0000 10 -265.164556911 0.000000000 0.000000 2.833E-12 1 0.0000 11 -265.164556911 0.000000000 0.000000 1.089E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1645569107 AFTER 11 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 12.62 , TOTAL = 3806.7 SECONDS ( 63.4 MIN) WALL CLOCK TIME: STEP = 21.69 , TOTAL = 7310.9 SECONDS ( 121.8 MIN) CPU UTILIZATION: STEP = 58.19%, TOTAL = 52.07% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.06 , TOTAL = 3806.8 SECONDS ( 63.4 MIN) WALL CLOCK TIME: STEP = 0.28 , TOTAL = 7311.2 SECONDS ( 121.9 MIN) CPU UTILIZATION: STEP = 21.08%, TOTAL = 52.07% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.07 , TOTAL = 3806.9 SECONDS ( 63.4 MIN) WALL CLOCK TIME: STEP = 0.32 , TOTAL = 7311.5 SECONDS ( 121.9 MIN) CPU UTILIZATION: STEP = 22.00%, TOTAL = 52.07% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.164495880 -265.164495880 0.000050 7.544E-09 1 0.0000 2 -265.164495887 -0.000000007 0.000015 1.675E-09 1 0.0000 3 -265.164495889 -0.000000002 0.000008 3.199E-09 1 0.0000 4 -265.164495890 -0.000000001 0.000004 6.497E-10 1 0.0000 5 -265.164495890 0.000000000 0.000002 4.058E-10 1 0.0000 6 -265.164495890 0.000000000 0.000001 5.196E-11 1 0.0000 7 -265.164495890 0.000000000 0.000000 1.895E-11 1 0.0000 8 -265.164495890 0.000000000 0.000000 6.691E-12 1 0.0000 9 -265.164495890 0.000000000 0.000000 1.021E-12 1 0.0000 10 -265.164495890 0.000000000 0.000000 1.734E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1644958901 AFTER 10 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 12.04 , TOTAL = 3818.9 SECONDS ( 63.6 MIN) WALL CLOCK TIME: STEP = 19.56 , TOTAL = 7331.1 SECONDS ( 122.2 MIN) CPU UTILIZATION: STEP = 61.57%, TOTAL = 52.09% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.28 , TOTAL = 3819.2 SECONDS ( 63.7 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 7331.4 SECONDS ( 122.2 MIN) CPU UTILIZATION: STEP = 97.06%, TOTAL = 52.09% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.29 , TOTAL = 3819.5 SECONDS ( 63.7 MIN) WALL CLOCK TIME: STEP = 0.28 , TOTAL = 7331.7 SECONDS ( 122.2 MIN) CPU UTILIZATION: STEP = 102.82%, TOTAL = 52.10% Norm(a2) = 0.1302112010 Norm(b2) = 0.1060738653 Norm(a1) = 0.1299006385 Norm(b1) = 0.1054152837 Alpha(a2,b2) = 0.9651538859 Alpha(a1,b1) = 0.9751304358 Alpha(a1,a2) = 0.9958864684 Alpha(b1,b2) = 0.9974477019 Alpha(a1,b2) = 0.9757059887 Alpha(a2,b1) = 0.9589736369 Lambda 1 = 14.6466072398 Lambda 2 = 2.5883977917 Lambda sc = 2.6383173500 Lambda = 2.6383173500 DELTA ENERGY IS 0.019880297525 NSERCH= 67 ENERGY= -265.2033254 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 HYDROGEN 1.0 0.0237798 -0.0090408 0.0000000 2 OXYGEN 8.0 -0.0135984 -0.0125656 0.0000000 3 CARBON 6.0 0.0334464 0.0214388 0.0000000 4 CARBON 6.0 -0.0360826 -0.0195727 0.0000000 5 CARBON 6.0 -0.0587554 0.0153584 0.0000000 6 OXYGEN 8.0 0.0164870 0.0139448 0.0000000 7 HYDROGEN 1.0 0.0006255 0.0087682 0.0000000 8 HYDROGEN 1.0 0.0183478 -0.0188588 0.0000000 9 HYDROGEN 1.0 0.0157500 0.0005277 0.0000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 SYM.CRD. 2.5595671 0.0102335 2 SYM.CRD. 0.1250363 -0.0019186 3 SYM.CRD. 0.5969789 0.0209777 4 SYM.CRD. -0.0157911 0.0170176 5 SYM.CRD. -3.2192630 0.0029433 6 SYM.CRD. -1.6445591 -0.0399011 7 SYM.CRD. 0.0000000 0.0000000 8 SYM.CRD. 0.0000000 0.0000000 9 SYM.CRD. -0.8505872 0.0028417 10 SYM.CRD. -0.1906624 0.0033512 11 SYM.CRD. 0.0000000 0.0000000 12 SYM.CRD. -0.4478724 0.0311366 13 SYM.CRD. 0.2731741 0.0060905 14 SYM.CRD. 0.0504727 0.0033606 15 SYM.CRD. -0.2447413 -0.0136028 16 SYM.CRD. 0.1484960 0.0380156 17 SYM.CRD. 0.4215230 -0.0079883 18 SYM.CRD. 0.0000000 0.0000000 19 SYM.CRD. 0.8763928 -0.0032180 20 SYM.CRD. 0.0000000 0.0000000 21 SYM.CRD. 0.0000000 0.0000000 MAXIMUM GRADIENT = 0.0399011 RMS GRADIENT = 0.0157062 HESSIAN UPDATED USING THE BFGS FORMULA RADIUS OF STEP TAKEN= 0.07785 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00027845 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 5 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 6 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00422104 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.11213638 TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.20 , TOTAL = 3819.7 SECONDS ( 63.7 MIN) WALL CLOCK TIME: STEP = 0.19 , TOTAL = 7331.9 SECONDS ( 122.2 MIN) CPU UTILIZATION: STEP = 103.90%, TOTAL = 52.10% NSERCH= 68 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -0.9810057561 0.0655925888 0.0000000000 OXYGEN 8.0 0.5243318514 -0.5497857186 0.0000000000 CARBON 6.0 1.1297557183 -1.6366594715 0.0000000000 CARBON 6.0 0.4252903594 -2.8000977791 0.0000000000 CARBON 6.0 -2.0654812631 -1.2949981371 0.0000000000 OXYGEN 8.0 -1.9682918805 0.0072217689 0.0000000000 HYDROGEN 1.0 2.2152125914 -1.6588740893 0.0000000000 HYDROGEN 1.0 -2.9904034694 -1.8484962888 0.0000000000 HYDROGEN 1.0 0.4856137573 -3.8652958643 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -0.9810057561 0.0655925888 0.0000000000 OXYGEN 8.0 0.5243318514 -0.5497857186 0.0000000000 CARBON 6.0 1.1297557183 -1.6366594715 0.0000000000 CARBON 6.0 0.4252903594 -2.8000977791 0.0000000000 CARBON 6.0 -2.0654812631 -1.2949981371 0.0000000000 OXYGEN 8.0 -1.9682918805 0.0072217689 0.0000000000 HYDROGEN 1.0 2.2152125914 -1.6588740893 0.0000000000 HYDROGEN 1.0 -2.9904034694 -1.8484962888 0.0000000000 HYDROGEN 1.0 0.4856137573 -3.8652958643 0.0000000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 1 2 3.0731917 1.6262631 2 STRETCH 1 6 1.8689582 0.9890101 3 STRETCH 2 3 2.3510444 1.2441192 4 STRETCH 3 4 2.5702081 1.3600956 5 STRETCH 3 7 2.0516456 1.0856842 6 STRETCH 4 5 5.4994819 2.9102007 7 STRETCH 4 9 2.0161577 1.0669048 8 STRETCH 5 6 2.4676829 1.3058417 9 STRETCH 5 8 2.0369119 1.0778874 10 BEND 1 2 3 2.4670900 141.3538456 11 BEND 1 6 5 1.7043456 97.6518088 12 BEND 2 1 6 2.6944715 154.3818462 13 BEND 2 3 4 2.0889104 119.6857474 14 BEND 2 3 7 2.0994855 120.2916562 15 BEND 3 4 5 1.5716987 90.0517024 16 BEND 3 4 9 2.5405659 145.5637058 17 BEND 4 3 7 2.0947895 120.0225964 18 BEND 4 5 6 2.0398544 116.8750497 19 BEND 4 5 8 2.0587772 117.9592434 20 BEND 5 4 9 2.1709207 124.3845918 21 BEND 6 5 8 2.1845537 125.1657070 22 TORSION 1 2 3 4 0.0000000 0.0000000 23 TORSION 1 6 5 4 0.0000000 0.0000000 24 TORSION 2 1 6 5 0.0000000 0.0000000 25 TORSION 2 3 4 5 0.0000000 0.0000000 26 TORSION 3 2 1 6 0.0000000 0.0000000 27 TORSION 3 4 5 6 0.0000000 0.0000000 28 TORSION 7 3 4 9 0.0000000 0.0000000 29 TORSION 8 5 4 9 0.0000000 0.0000000 30 PLA.BEND 1 2 3 7 0.0000000 0.0000000 31 PLA.BEND 1 6 5 8 0.0000000 0.0000000 32 PLA.BEND 2 3 4 9 0.0000000 0.0000000 33 PLA.BEND 3 4 5 8 0.0000000 0.0000000 34 PLA.BEND 5 4 3 7 0.0000000 0.0000000 35 PLA.BEND 6 5 4 9 0.0000000 0.0000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ HYDROGEN OXYGEN CARBON CARBON 1 HYDROGEN 0.0000000 1.6262631 * 2.7116372 * 3.1921545 2 OXYGEN 1.6262631 * 0.0000000 1.2441192 * 2.2524905 * 3 CARBON 2.7116372 * 1.2441192 * 0.0000000 1.3600956 * 4 CARBON 3.1921545 2.2524905 * 1.3600956 * 0.0000000 5 CARBON 1.7399121 * 2.6948977 * 3.2134517 2.9102007 * 6 OXYGEN 0.9890101 * 2.5541007 * 3.5071704 3.6892112 7 HYDROGEN 3.6317485 2.0221658 * 1.0856842 * 2.1227843 * 8 HYDROGEN 2.7751424 * 3.7470006 4.1256014 3.5457735 9 HYDROGEN 4.1955759 3.3157362 2.3198575 * 1.0669048 * CARBON OXYGEN HYDROGEN HYDROGEN 1 HYDROGEN 1.7399121 * 0.9890101 * 3.6317485 2.7751424 * 2 OXYGEN 2.6948977 * 2.5541007 * 2.0221658 * 3.7470006 3 CARBON 3.2134517 3.5071704 1.0856842 * 4.1256014 4 CARBON 2.9102007 * 3.6892112 2.1227843 * 3.5457735 5 CARBON 0.0000000 1.3058417 * 4.2961315 1.0778874 * 6 OXYGEN 1.3058417 * 0.0000000 4.5030640 2.1185848 * 7 HYDROGEN 4.2961315 4.5030640 0.0000000 5.2090685 8 HYDROGEN 1.0778874 * 2.1185848 * 5.2090685 0.0000000 9 HYDROGEN 3.6213970 4.5845442 2.8035351 * 4.0187282 HYDROGEN 1 HYDROGEN 4.1955759 2 OXYGEN 3.3157362 3 CARBON 2.3198575 * 4 CARBON 1.0669048 * 5 CARBON 3.6213970 6 OXYGEN 4.5845442 7 HYDROGEN 2.8035351 * 8 HYDROGEN 4.0187282 9 HYDROGEN 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.19 , TOTAL = 3819.9 SECONDS ( 63.7 MIN) WALL CLOCK TIME: STEP = 0.20 , TOTAL = 7332.1 SECONDS ( 122.2 MIN) CPU UTILIZATION: STEP = 94.71%, TOTAL = 52.10% CONDITION NUMBER OF OVERLAP MATRIX IS: 2.96755429E+00 ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.50 , TOTAL = 3820.4 SECONDS ( 63.7 MIN) WALL CLOCK TIME: STEP = 0.50 , TOTAL = 7332.6 SECONDS ( 122.2 MIN) CPU UTILIZATION: STEP = 100.64%, TOTAL = 52.10% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.159191677 -265.159191677 0.008726 1.738E-04 1 0.0000 2 -265.159742622 -0.000550945 0.002629 7.129E-05 1 0.0000 3 -265.159807970 -0.000065348 0.000893 1.068E-05 1 0.0000 4 -265.159813721 -0.000005751 0.000506 2.797E-06 1 0.0000 5 -265.159815639 -0.000001918 0.000261 4.564E-06 1 0.0000 6 -265.159816144 -0.000000505 0.000075 9.599E-07 1 0.0000 7 -265.159816231 -0.000000086 0.000057 6.406E-07 1 0.0000 8 -265.159816271 -0.000000040 0.000035 1.550E-07 1 0.0000 9 -265.159816282 -0.000000010 0.000017 1.667E-08 1 0.0000 10 -265.159816283 -0.000000002 0.000005 3.931E-09 1 0.0000 11 -265.159816284 0.000000000 0.000001 7.061E-10 1 0.0000 12 -265.159816284 0.000000000 0.000001 9.091E-11 1 0.0000 13 -265.159816284 0.000000000 0.000000 4.593E-12 1 0.0000 14 -265.159816284 0.000000000 0.000000 4.603E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1598162835 AFTER 14 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 14.95 , TOTAL = 3835.3 SECONDS ( 63.9 MIN) WALL CLOCK TIME: STEP = 25.86 , TOTAL = 7358.4 SECONDS ( 122.6 MIN) CPU UTILIZATION: STEP = 57.80%, TOTAL = 52.12% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.14 , TOTAL = 3835.5 SECONDS ( 63.9 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 7358.7 SECONDS ( 122.6 MIN) CPU UTILIZATION: STEP = 49.04%, TOTAL = 52.12% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.17 , TOTAL = 3835.6 SECONDS ( 63.9 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 7359.0 SECONDS ( 122.7 MIN) CPU UTILIZATION: STEP = 57.81%, TOTAL = 52.12% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.159891477 -265.159891477 0.000036 5.910E-09 1 0.0000 2 -265.159891481 -0.000000005 0.000010 2.566E-09 1 0.0000 3 -265.159891483 -0.000000001 0.000007 2.163E-09 1 0.0000 4 -265.159891483 -0.000000001 0.000003 1.554E-10 1 0.0000 5 -265.159891483 0.000000000 0.000001 1.578E-10 1 0.0000 6 -265.159891484 0.000000000 0.000001 5.327E-11 1 0.0000 7 -265.159891484 0.000000000 0.000000 1.890E-11 1 0.0000 8 -265.159891484 0.000000000 0.000000 6.118E-12 1 0.0000 9 -265.159891484 0.000000000 0.000000 1.599E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1598914835 AFTER 9 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 10.15 , TOTAL = 3845.8 SECONDS ( 64.1 MIN) WALL CLOCK TIME: STEP = 17.37 , TOTAL = 7376.4 SECONDS ( 122.9 MIN) CPU UTILIZATION: STEP = 58.44%, TOTAL = 52.14% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.10 , TOTAL = 3845.9 SECONDS ( 64.1 MIN) WALL CLOCK TIME: STEP = 0.28 , TOTAL = 7376.7 SECONDS ( 122.9 MIN) CPU UTILIZATION: STEP = 35.27%, TOTAL = 52.14% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.10 , TOTAL = 3846.0 SECONDS ( 64.1 MIN) WALL CLOCK TIME: STEP = 0.26 , TOTAL = 7376.9 SECONDS ( 122.9 MIN) CPU UTILIZATION: STEP = 39.05%, TOTAL = 52.14% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.159966578 -265.159966578 0.000036 5.926E-09 1 0.0000 2 -265.159966583 -0.000000005 0.000010 2.612E-09 1 0.0000 3 -265.159966584 -0.000000001 0.000007 2.257E-09 1 0.0000 4 -265.159966585 -0.000000001 0.000003 1.603E-10 1 0.0000 5 -265.159966585 0.000000000 0.000001 1.735E-10 1 0.0000 6 -265.159966585 0.000000000 0.000001 5.596E-11 1 0.0000 7 -265.159966585 0.000000000 0.000000 1.936E-11 1 0.0000 8 -265.159966585 0.000000000 0.000000 6.547E-12 1 0.0000 9 -265.159966585 0.000000000 0.000000 1.676E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1599665850 AFTER 9 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 9.66 , TOTAL = 3855.6 SECONDS ( 64.3 MIN) WALL CLOCK TIME: STEP = 17.66 , TOTAL = 7394.6 SECONDS ( 123.2 MIN) CPU UTILIZATION: STEP = 54.69%, TOTAL = 52.14% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.33 , TOTAL = 3856.0 SECONDS ( 64.3 MIN) WALL CLOCK TIME: STEP = 0.31 , TOTAL = 7394.9 SECONDS ( 123.2 MIN) CPU UTILIZATION: STEP = 105.28%, TOTAL = 52.14% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.26 , TOTAL = 3856.2 SECONDS ( 64.3 MIN) WALL CLOCK TIME: STEP = 0.26 , TOTAL = 7395.1 SECONDS ( 123.3 MIN) CPU UTILIZATION: STEP = 101.11%, TOTAL = 52.15% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.159754449 -265.159754449 0.000126 4.039E-08 1 0.0000 2 -265.159754493 -0.000000045 0.000037 1.435E-08 1 0.0000 3 -265.159754509 -0.000000015 0.000022 2.016E-08 1 0.0000 4 -265.159754516 -0.000000007 0.000008 1.654E-09 1 0.0000 5 -265.159754517 -0.000000001 0.000005 2.284E-09 1 0.0000 6 -265.159754517 0.000000000 0.000003 4.883E-10 1 0.0000 7 -265.159754517 0.000000000 0.000001 1.513E-10 1 0.0000 8 -265.159754517 0.000000000 0.000000 6.333E-11 1 0.0000 9 -265.159754517 0.000000000 0.000000 1.209E-11 1 0.0000 10 -265.159754517 0.000000000 0.000000 2.007E-12 1 0.0000 11 -265.159754517 0.000000000 0.000000 2.071E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1597545175 AFTER 11 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 11.16 , TOTAL = 3867.4 SECONDS ( 64.5 MIN) WALL CLOCK TIME: STEP = 21.56 , TOTAL = 7416.7 SECONDS ( 123.6 MIN) CPU UTILIZATION: STEP = 51.76%, TOTAL = 52.14% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.13 , TOTAL = 3867.5 SECONDS ( 64.5 MIN) WALL CLOCK TIME: STEP = 0.28 , TOTAL = 7417.0 SECONDS ( 123.6 MIN) CPU UTILIZATION: STEP = 47.17%, TOTAL = 52.14% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.18 , TOTAL = 3867.7 SECONDS ( 64.5 MIN) WALL CLOCK TIME: STEP = 0.32 , TOTAL = 7417.3 SECONDS ( 123.6 MIN) CPU UTILIZATION: STEP = 56.42%, TOTAL = 52.14% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.159692670 -265.159692670 0.000054 8.071E-09 1 0.0000 2 -265.159692677 -0.000000007 0.000017 1.813E-09 1 0.0000 3 -265.159692680 -0.000000002 0.000009 3.564E-09 1 0.0000 4 -265.159692681 -0.000000001 0.000004 7.437E-10 1 0.0000 5 -265.159692681 0.000000000 0.000002 4.453E-10 1 0.0000 6 -265.159692681 0.000000000 0.000001 6.801E-11 1 0.0000 7 -265.159692681 0.000000000 0.000000 2.532E-11 1 0.0000 8 -265.159692681 0.000000000 0.000000 7.967E-12 1 0.0000 9 -265.159692681 0.000000000 0.000000 1.134E-12 1 0.0000 10 -265.159692681 0.000000000 0.000000 3.135E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1596926813 AFTER 10 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 9.31 , TOTAL = 3877.0 SECONDS ( 64.6 MIN) WALL CLOCK TIME: STEP = 19.88 , TOTAL = 7437.2 SECONDS ( 124.0 MIN) CPU UTILIZATION: STEP = 46.83%, TOTAL = 52.13% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.11 , TOTAL = 3877.1 SECONDS ( 64.6 MIN) WALL CLOCK TIME: STEP = 0.28 , TOTAL = 7437.5 SECONDS ( 124.0 MIN) CPU UTILIZATION: STEP = 38.78%, TOTAL = 52.13% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.10 , TOTAL = 3877.2 SECONDS ( 64.6 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 7437.8 SECONDS ( 124.0 MIN) CPU UTILIZATION: STEP = 34.71%, TOTAL = 52.13% Norm(a2) = 0.1311155983 Norm(b2) = 0.1073951608 Norm(a1) = 0.1302112010 Norm(b1) = 0.1060738653 Alpha(a2,b2) = 0.9448381022 Alpha(a1,b1) = 0.9651538859 Alpha(a1,a2) = 0.9952234949 Alpha(b1,b2) = 0.9972902281 Alpha(a1,b2) = 0.9616488061 Alpha(a2,b1) = 0.9434750889 Lambda 1 = 9.8073057114 Lambda 2 = 2.5929660810 Lambda sc = 2.6102596027 Lambda = 2.6102596027 DELTA ENERGY IS 0.018024925149 NSERCH= 68 ENERGY= -265.2040867 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 HYDROGEN 1.0 0.0235006 -0.0101470 0.0000000 2 OXYGEN 8.0 -0.0106409 -0.0183490 0.0000000 3 CARBON 6.0 0.0397757 0.0255137 0.0000000 4 CARBON 6.0 -0.0484007 -0.0211058 0.0000000 5 CARBON 6.0 -0.0681848 0.0183282 0.0000000 6 OXYGEN 8.0 0.0201939 0.0177480 0.0000000 7 HYDROGEN 1.0 0.0003753 0.0111447 0.0000000 8 HYDROGEN 1.0 0.0230942 -0.0240770 0.0000000 9 HYDROGEN 1.0 0.0202866 0.0009442 0.0000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 SYM.CRD. 2.5602617 0.0086239 2 SYM.CRD. 0.1269016 -0.0022403 3 SYM.CRD. 0.5911881 0.0273361 4 SYM.CRD. -0.0422500 0.0197277 5 SYM.CRD. -3.2267048 0.0046652 6 SYM.CRD. -1.6601098 -0.0499585 7 SYM.CRD. 0.0000000 0.0000000 8 SYM.CRD. 0.0000000 0.0000000 9 SYM.CRD. -0.8407011 0.0033040 10 SYM.CRD. -0.1801394 0.0059063 11 SYM.CRD. 0.0000000 0.0000000 12 SYM.CRD. -0.4594718 0.0370210 13 SYM.CRD. 0.2647569 0.0043439 14 SYM.CRD. 0.0523756 0.0079663 15 SYM.CRD. -0.2513062 -0.0152552 16 SYM.CRD. 0.1489944 0.0447942 17 SYM.CRD. 0.4104813 -0.0101893 18 SYM.CRD. 0.0000000 0.0000000 19 SYM.CRD. 0.8853198 -0.0048196 20 SYM.CRD. 0.0000000 0.0000000 21 SYM.CRD. 0.0000000 0.0000000 MAXIMUM GRADIENT = 0.0499585 RMS GRADIENT = 0.0190218 HESSIAN UPDATED USING THE BFGS FORMULA RADIUS OF STEP TAKEN= 0.07871 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00029263 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00361451 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.09359865 TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.06 , TOTAL = 3877.3 SECONDS ( 64.6 MIN) WALL CLOCK TIME: STEP = 0.19 , TOTAL = 7437.9 SECONDS ( 124.0 MIN) CPU UTILIZATION: STEP = 31.89%, TOTAL = 52.13% NSERCH= 69 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -0.9969450224 0.0897189744 0.0000000000 OXYGEN 8.0 0.5043039451 -0.5643374980 0.0000000000 CARBON 6.0 1.1292519605 -1.6401749931 0.0000000000 CARBON 6.0 0.4423078496 -2.8087274583 0.0000000000 CARBON 6.0 -2.0448530132 -1.2853311304 0.0000000000 OXYGEN 8.0 -1.9789932582 0.0223517679 0.0000000000 HYDROGEN 1.0 2.2140058451 -1.6428995574 0.0000000000 HYDROGEN 1.0 -2.9587374572 -1.8602936423 0.0000000000 HYDROGEN 1.0 0.5165464362 -3.8732687575 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -0.9969450224 0.0897189744 0.0000000000 OXYGEN 8.0 0.5043039451 -0.5643374980 0.0000000000 CARBON 6.0 1.1292519605 -1.6401749931 0.0000000000 CARBON 6.0 0.4423078496 -2.8087274583 0.0000000000 CARBON 6.0 -2.0448530132 -1.2853311304 0.0000000000 OXYGEN 8.0 -1.9789932582 0.0223517679 0.0000000000 HYDROGEN 1.0 2.2140058451 -1.6428995574 0.0000000000 HYDROGEN 1.0 -2.9587374572 -1.8602936423 0.0000000000 HYDROGEN 1.0 0.5165464362 -3.8732687575 0.0000000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 1 2 3.0945025 1.6375403 2 STRETCH 1 6 1.8601634 0.9843562 3 STRETCH 2 3 2.3511612 1.2441810 4 STRETCH 3 4 2.5615423 1.3555099 5 STRETCH 3 7 2.0498941 1.0847573 6 STRETCH 4 5 5.5116234 2.9166257 7 STRETCH 4 9 2.0165772 1.0671268 8 STRETCH 5 6 2.4742944 1.3093403 9 STRETCH 5 8 2.0403499 1.0797068 10 BEND 1 2 3 2.5079267 143.6936132 11 BEND 1 6 5 1.6896089 96.8074582 12 BEND 2 1 6 2.6622238 152.5341858 13 BEND 2 3 4 2.0838954 119.3984087 14 BEND 2 3 7 2.0995608 120.2959745 15 BEND 3 4 5 1.5526778 88.9618837 16 BEND 3 4 9 2.5405233 145.5612611 17 BEND 4 3 7 2.0997291 120.3056168 18 BEND 4 5 6 2.0700382 118.6044503 19 BEND 4 5 8 2.0304578 116.3366619 20 BEND 5 4 9 2.1899843 125.4768551 21 BEND 6 5 8 2.1826894 125.0588878 22 TORSION 1 2 3 4 0.0000000 0.0000000 23 TORSION 1 6 5 4 0.0000000 0.0000000 24 TORSION 2 1 6 5 0.0000000 0.0000000 25 TORSION 2 3 4 5 0.0000000 0.0000000 26 TORSION 3 2 1 6 0.0000000 0.0000000 27 TORSION 3 4 5 6 0.0000000 0.0000000 28 TORSION 7 3 4 9 0.0000000 0.0000012 29 TORSION 8 5 4 9 0.0000000 0.0000000 30 PLA.BEND 1 2 3 7 0.0000000 0.0000000 31 PLA.BEND 1 6 5 8 0.0000000 0.0000000 32 PLA.BEND 2 3 4 9 0.0000000 0.0000000 33 PLA.BEND 3 4 5 8 0.0000000 0.0000000 34 PLA.BEND 5 4 3 7 0.0000000 0.0000000 35 PLA.BEND 6 5 4 9 0.0000000 0.0000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ HYDROGEN OXYGEN CARBON CARBON 1 HYDROGEN 0.0000000 1.6375403 * 2.7410302 * 3.2361150 2 OXYGEN 1.6375403 * 0.0000000 1.2441810 * 2.2452460 * 3 CARBON 2.7410302 * 1.2441810 * 0.0000000 1.3555099 * 4 CARBON 3.2361150 2.2452460 * 1.3555099 * 0.0000000 5 CARBON 1.7288360 * 2.6491570 * 3.1938780 2.9166257 * 6 OXYGEN 0.9843562 * 2.5516601 * 3.5249374 3.7252797 7 HYDROGEN 3.6485850 2.0214788 * 1.0847573 * 2.1208650 * 8 HYDROGEN 2.7660764 * 3.6975881 4.0939113 3.5308124 9 HYDROGEN 4.2421608 3.3089539 2.3156243 * 1.0671268 * CARBON OXYGEN HYDROGEN HYDROGEN 1 HYDROGEN 1.7288360 * 0.9843562 * 3.6485850 2.7660764 * 2 OXYGEN 2.6491570 * 2.5516601 * 2.0214788 * 3.6975881 3 CARBON 3.1938780 3.5249374 1.0847573 * 4.0939113 4 CARBON 2.9166257 * 3.7252797 2.1208650 * 3.5308124 5 CARBON 0.0000000 1.3093403 * 4.2738430 1.0797068 * 6 OXYGEN 1.3093403 * 0.0000000 4.5115744 2.1223224 * 7 HYDROGEN 4.2738430 4.5115744 0.0000000 5.1773095 8 HYDROGEN 1.0797068 * 2.1223224 * 5.1773095 0.0000000 9 HYDROGEN 3.6411795 4.6264001 2.8028406 * 4.0161757 HYDROGEN 1 HYDROGEN 4.2421608 2 OXYGEN 3.3089539 3 CARBON 2.3156243 * 4 CARBON 1.0671268 * 5 CARBON 3.6411795 6 OXYGEN 4.6264001 7 HYDROGEN 2.8028406 * 8 HYDROGEN 4.0161757 9 HYDROGEN 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.08 , TOTAL = 3877.4 SECONDS ( 64.6 MIN) WALL CLOCK TIME: STEP = 0.25 , TOTAL = 7438.2 SECONDS ( 124.0 MIN) CPU UTILIZATION: STEP = 31.63%, TOTAL = 52.13% CONDITION NUMBER OF OVERLAP MATRIX IS: 2.97371826E+00 ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.22 , TOTAL = 3877.6 SECONDS ( 64.6 MIN) WALL CLOCK TIME: STEP = 0.65 , TOTAL = 7438.8 SECONDS ( 124.0 MIN) CPU UTILIZATION: STEP = 33.85%, TOTAL = 52.13% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.154631790 -265.154631790 0.008769 1.898E-04 1 0.0000 2 -265.155221217 -0.000589426 0.002650 8.157E-05 1 0.0000 3 -265.155292843 -0.000071626 0.001045 1.238E-05 1 0.0000 4 -265.155299931 -0.000007088 0.000492 3.166E-06 1 0.0000 5 -265.155302023 -0.000002092 0.000246 4.627E-06 1 0.0000 6 -265.155302502 -0.000000479 0.000074 8.843E-07 1 0.0000 7 -265.155302572 -0.000000070 0.000048 5.311E-07 1 0.0000 8 -265.155302602 -0.000000030 0.000035 2.986E-07 1 0.0000 9 -265.155302614 -0.000000011 0.000017 2.176E-08 1 0.0000 10 -265.155302616 -0.000000002 0.000005 5.865E-09 1 0.0000 11 -265.155302616 0.000000000 0.000002 9.031E-10 1 0.0000 12 -265.155302616 0.000000000 0.000001 1.098E-10 1 0.0000 13 -265.155302616 0.000000000 0.000000 4.635E-12 1 0.0000 14 -265.155302616 0.000000000 0.000000 1.429E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1553026160 AFTER 14 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 14.58 , TOTAL = 3892.2 SECONDS ( 64.9 MIN) WALL CLOCK TIME: STEP = 28.02 , TOTAL = 7466.9 SECONDS ( 124.4 MIN) CPU UTILIZATION: STEP = 52.03%, TOTAL = 52.13% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.29 , TOTAL = 3892.4 SECONDS ( 64.9 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 7467.2 SECONDS ( 124.5 MIN) CPU UTILIZATION: STEP = 99.77%, TOTAL = 52.13% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.26 , TOTAL = 3892.7 SECONDS ( 64.9 MIN) WALL CLOCK TIME: STEP = 0.26 , TOTAL = 7467.4 SECONDS ( 124.5 MIN) CPU UTILIZATION: STEP = 101.53%, TOTAL = 52.13% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.155377189 -265.155377189 0.000031 5.296E-09 1 0.0000 2 -265.155377193 -0.000000004 0.000008 2.274E-09 1 0.0000 3 -265.155377194 -0.000000001 0.000006 1.748E-09 1 0.0000 4 -265.155377195 0.000000000 0.000003 1.504E-10 1 0.0000 5 -265.155377195 0.000000000 0.000001 1.106E-10 1 0.0000 6 -265.155377195 0.000000000 0.000001 4.518E-11 1 0.0000 7 -265.155377195 0.000000000 0.000000 1.803E-11 1 0.0000 8 -265.155377195 0.000000000 0.000000 5.078E-12 1 0.0000 9 -265.155377195 0.000000000 0.000000 1.491E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1553771947 AFTER 9 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 10.45 , TOTAL = 3903.2 SECONDS ( 65.1 MIN) WALL CLOCK TIME: STEP = 17.62 , TOTAL = 7485.0 SECONDS ( 124.8 MIN) CPU UTILIZATION: STEP = 59.32%, TOTAL = 52.15% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.14 , TOTAL = 3903.3 SECONDS ( 65.1 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 7485.3 SECONDS ( 124.8 MIN) CPU UTILIZATION: STEP = 48.50%, TOTAL = 52.15% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.14 , TOTAL = 3903.4 SECONDS ( 65.1 MIN) WALL CLOCK TIME: STEP = 0.26 , TOTAL = 7485.6 SECONDS ( 124.8 MIN) CPU UTILIZATION: STEP = 54.66%, TOTAL = 52.15% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.155451667 -265.155451667 0.000031 5.227E-09 1 0.0000 2 -265.155451671 -0.000000004 0.000008 2.246E-09 1 0.0000 3 -265.155451673 -0.000000001 0.000006 1.752E-09 1 0.0000 4 -265.155451673 0.000000000 0.000003 1.494E-10 1 0.0000 5 -265.155451673 0.000000000 0.000001 1.252E-10 1 0.0000 6 -265.155451673 0.000000000 0.000001 4.787E-11 1 0.0000 7 -265.155451673 0.000000000 0.000000 1.822E-11 1 0.0000 8 -265.155451673 0.000000000 0.000000 5.349E-12 1 0.0000 9 -265.155451673 0.000000000 0.000000 1.535E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1554516731 AFTER 9 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 10.15 , TOTAL = 3913.6 SECONDS ( 65.2 MIN) WALL CLOCK TIME: STEP = 17.64 , TOTAL = 7503.2 SECONDS ( 125.1 MIN) CPU UTILIZATION: STEP = 57.55%, TOTAL = 52.16% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.10 , TOTAL = 3913.7 SECONDS ( 65.2 MIN) WALL CLOCK TIME: STEP = 0.28 , TOTAL = 7503.5 SECONDS ( 125.1 MIN) CPU UTILIZATION: STEP = 35.26%, TOTAL = 52.16% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.10 , TOTAL = 3913.8 SECONDS ( 65.2 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 7503.8 SECONDS ( 125.1 MIN) CPU UTILIZATION: STEP = 34.71%, TOTAL = 52.16% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.155240016 -265.155240016 0.000122 3.789E-08 1 0.0000 2 -265.155240057 -0.000000041 0.000036 1.353E-08 1 0.0000 3 -265.155240071 -0.000000014 0.000021 1.885E-08 1 0.0000 4 -265.155240078 -0.000000007 0.000008 1.654E-09 1 0.0000 5 -265.155240079 -0.000000001 0.000005 2.130E-09 1 0.0000 6 -265.155240079 0.000000000 0.000003 5.277E-10 1 0.0000 7 -265.155240080 0.000000000 0.000001 1.675E-10 1 0.0000 8 -265.155240080 0.000000000 0.000000 6.087E-11 1 0.0000 9 -265.155240080 0.000000000 0.000000 1.168E-11 1 0.0000 10 -265.155240080 0.000000000 0.000000 2.242E-12 1 0.0000 11 -265.155240080 0.000000000 0.000000 2.691E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1552400795 AFTER 11 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 11.08 , TOTAL = 3924.9 SECONDS ( 65.4 MIN) WALL CLOCK TIME: STEP = 22.55 , TOTAL = 7526.3 SECONDS ( 125.4 MIN) CPU UTILIZATION: STEP = 49.13%, TOTAL = 52.15% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.28 , TOTAL = 3925.1 SECONDS ( 65.4 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 7526.6 SECONDS ( 125.4 MIN) CPU UTILIZATION: STEP = 97.67%, TOTAL = 52.15% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.27 , TOTAL = 3925.4 SECONDS ( 65.4 MIN) WALL CLOCK TIME: STEP = 0.26 , TOTAL = 7526.9 SECONDS ( 125.4 MIN) CPU UTILIZATION: STEP = 105.82%, TOTAL = 52.15% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.155177462 -265.155177462 0.000060 9.097E-09 1 0.0000 2 -265.155177471 -0.000000009 0.000019 2.075E-09 1 0.0000 3 -265.155177474 -0.000000003 0.000010 4.239E-09 1 0.0000 4 -265.155177476 -0.000000002 0.000004 8.990E-10 1 0.0000 5 -265.155177476 0.000000000 0.000003 5.175E-10 1 0.0000 6 -265.155177476 0.000000000 0.000001 9.912E-11 1 0.0000 7 -265.155177476 0.000000000 0.000000 3.642E-11 1 0.0000 8 -265.155177476 0.000000000 0.000000 1.032E-11 1 0.0000 9 -265.155177476 0.000000000 0.000000 1.392E-12 1 0.0000 10 -265.155177476 0.000000000 0.000000 5.696E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1551774761 AFTER 10 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 9.76 , TOTAL = 3935.2 SECONDS ( 65.6 MIN) WALL CLOCK TIME: STEP = 19.56 , TOTAL = 7546.4 SECONDS ( 125.8 MIN) CPU UTILIZATION: STEP = 49.90%, TOTAL = 52.15% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.34 , TOTAL = 3935.5 SECONDS ( 65.6 MIN) WALL CLOCK TIME: STEP = 0.35 , TOTAL = 7546.8 SECONDS ( 125.8 MIN) CPU UTILIZATION: STEP = 97.88%, TOTAL = 52.15% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.28 , TOTAL = 3935.8 SECONDS ( 65.6 MIN) WALL CLOCK TIME: STEP = 0.27 , TOTAL = 7547.1 SECONDS ( 125.8 MIN) CPU UTILIZATION: STEP = 104.82%, TOTAL = 52.15% Norm(a2) = 0.1331363527 Norm(b2) = 0.1098109418 Norm(a1) = 0.1311155983 Norm(b1) = 0.1073951608 Alpha(a2,b2) = 0.9038207675 Alpha(a1,b1) = 0.9448381022 Alpha(a1,a2) = 0.9936161670 Alpha(b1,b2) = 0.9963110800 Alpha(a1,b2) = 0.9331198397 Alpha(a2,b1) = 0.9115154312 Lambda 1 = 5.6317585005 Lambda 2 = 2.8198068661 Lambda sc = 2.7457399524 Lambda = 2.7457399524 DELTA ENERGY IS 0.016168575148 NSERCH= 69 ENERGY= -265.2023290 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 HYDROGEN 1.0 0.0235126 -0.0105649 0.0000000 2 OXYGEN 8.0 -0.0041279 -0.0290104 0.0000000 3 CARBON 6.0 0.0506776 0.0381222 0.0000000 4 CARBON 6.0 -0.0754530 -0.0261145 0.0000000 5 CARBON 6.0 -0.0835556 0.0207861 0.0000000 6 OXYGEN 8.0 0.0288427 0.0226844 0.0000000 7 HYDROGEN 1.0 0.0001599 0.0152580 0.0000000 8 HYDROGEN 1.0 0.0313426 -0.0328744 0.0000000 9 HYDROGEN 1.0 0.0286011 0.0017137 0.0000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 SYM.CRD. 2.5586996 0.0066465 2 SYM.CRD. 0.1282786 -0.0049822 3 SYM.CRD. 0.5836640 0.0365715 4 SYM.CRD. -0.0687088 0.0288329 5 SYM.CRD. -3.2339384 0.0081634 6 SYM.CRD. -1.6745099 -0.0660703 7 SYM.CRD. 0.0000000 0.0000000 8 SYM.CRD. 0.0000000 0.0000000 9 SYM.CRD. -0.8292075 0.0040096 10 SYM.CRD. -0.1688976 0.0109963 11 SYM.CRD. 0.0000000 0.0000000 12 SYM.CRD. -0.4709037 0.0502524 13 SYM.CRD. 0.2552472 0.0013158 14 SYM.CRD. 0.0555477 0.0178623 15 SYM.CRD. -0.2555947 -0.0152964 16 SYM.CRD. 0.1482397 0.0582142 17 SYM.CRD. 0.3974082 -0.0167021 18 SYM.CRD. 0.0000000 0.0000000 19 SYM.CRD. 0.8912032 -0.0086365 20 SYM.CRD. 0.0000000 0.0000000 21 SYM.CRD. 0.0000000 0.0000000 MAXIMUM GRADIENT = 0.0660703 RMS GRADIENT = 0.0254757 HESSIAN UPDATED USING THE BFGS FORMULA RADIUS OF STEP TAKEN= 0.08213 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00031311 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 5 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00269932 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.06895143 TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.19 , TOTAL = 3936.0 SECONDS ( 65.6 MIN) WALL CLOCK TIME: STEP = 0.19 , TOTAL = 7547.2 SECONDS ( 125.8 MIN) CPU UTILIZATION: STEP = 98.75%, TOTAL = 52.15% NSERCH= 70 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -1.0134259501 0.1156030549 0.0000000000 OXYGEN 8.0 0.4833923520 -0.5787534477 0.0000000000 CARBON 6.0 1.1268204485 -1.6432608401 0.0000000000 CARBON 6.0 0.4564202825 -2.8154730573 0.0000000000 CARBON 6.0 -2.0196346706 -1.2772870462 0.0000000000 OXYGEN 8.0 -1.9885179136 0.0367825195 0.0000000000 HYDROGEN 1.0 2.2101018102 -1.6284528304 0.0000000000 HYDROGEN 1.0 -2.9234401380 -1.8736596937 0.0000000000 HYDROGEN 1.0 0.5453260828 -3.8791866189 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -1.0134259501 0.1156030549 0.0000000000 OXYGEN 8.0 0.4833923520 -0.5787534477 0.0000000000 CARBON 6.0 1.1268204485 -1.6432608401 0.0000000000 CARBON 6.0 0.4564202825 -2.8154730573 0.0000000000 CARBON 6.0 -2.0196346706 -1.2772870462 0.0000000000 OXYGEN 8.0 -1.9885179136 0.0367825195 0.0000000000 HYDROGEN 1.0 2.2101018102 -1.6284528304 0.0000000000 HYDROGEN 1.0 -2.9234401380 -1.8736596937 0.0000000000 HYDROGEN 1.0 0.5453260828 -3.8791866189 0.0000000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 1 2 3.1181028 1.6500291 2 STRETCH 1 6 1.8486669 0.9782725 3 STRETCH 2 3 2.3505455 1.2438552 4 STRETCH 3 4 2.5518424 1.3503769 5 STRETCH 3 7 2.0472962 1.0833826 6 STRETCH 4 5 5.5084343 2.9149381 7 STRETCH 4 9 2.0171360 1.0674225 8 STRETCH 5 6 2.4839275 1.3144379 9 STRETCH 5 8 2.0462553 1.0828318 10 BEND 1 2 3 2.5488155 146.0363695 11 BEND 1 6 5 1.6751302 95.9778888 12 BEND 2 1 6 2.6265908 150.4925700 13 BEND 2 3 4 2.0784076 119.0839833 14 BEND 2 3 7 2.1008035 120.3671747 15 BEND 3 4 5 1.5344257 87.9161179 16 BEND 3 4 9 2.5386967 145.4566088 17 BEND 4 3 7 2.1039742 120.5488421 18 BEND 4 5 6 2.1030008 120.4930706 19 BEND 4 5 8 2.0024470 114.7317623 20 BEND 5 4 9 2.2100628 126.6272734 21 BEND 6 5 8 2.1777375 124.7751671 22 TORSION 1 2 3 4 0.0000000 0.0000000 23 TORSION 1 6 5 4 0.0000000 0.0000000 24 TORSION 2 1 6 5 0.0000000 0.0000000 25 TORSION 2 3 4 5 0.0000000 0.0000000 26 TORSION 3 2 1 6 0.0000000 0.0000000 27 TORSION 3 4 5 6 0.0000000 0.0000000 28 TORSION 7 3 4 9 0.0000000 0.0000000 29 TORSION 8 5 4 9 0.0000000 0.0000000 30 PLA.BEND 1 2 3 7 0.0000000 0.0000000 31 PLA.BEND 1 6 5 8 0.0000000 0.0000000 32 PLA.BEND 2 3 4 9 0.0000000 0.0000000 33 PLA.BEND 3 4 5 8 0.0000000 0.0000000 34 PLA.BEND 5 4 3 7 0.0000000 0.0000000 35 PLA.BEND 6 5 4 9 0.0000000 0.0000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ HYDROGEN OXYGEN CARBON CARBON 1 HYDROGEN 0.0000000 1.6500291 * 2.7702449 * 3.2789717 2 OXYGEN 1.6500291 * 0.0000000 1.2438552 * 2.2368822 * 3 CARBON 2.7702449 * 1.2438552 * 0.0000000 1.3503769 * 4 CARBON 3.2789717 2.2368822 * 1.3503769 * 0.0000000 5 CARBON 1.7183128 * 2.5986715 * 3.1676674 2.9149381 * 6 OXYGEN 0.9782725 * 2.5473957 * 3.5394744 3.7567386 7 HYDROGEN 3.6650869 2.0207410 * 1.0833826 * 2.1176440 * 8 HYDROGEN 2.7577746 * 3.6446248 4.0568084 3.5086278 9 HYDROGEN 4.2881292 3.3010142 2.3103030 * 1.0674225 * CARBON OXYGEN HYDROGEN HYDROGEN 1 HYDROGEN 1.7183128 * 0.9782725 * 3.6650869 2.7577746 * 2 OXYGEN 2.5986715 * 2.5473957 * 2.0207410 * 3.6446248 3 CARBON 3.1676674 3.5394744 1.0833826 * 4.0568084 4 CARBON 2.9149381 * 3.7567386 2.1176440 * 3.5086278 5 CARBON 0.0000000 1.3144379 * 4.2442889 1.0828318 * 6 OXYGEN 1.3144379 * 0.0000000 4.5167927 2.1269389 * 7 HYDROGEN 4.2442889 4.5167927 0.0000000 5.1393948 8 HYDROGEN 1.0828318 * 2.1269389 * 5.1393948 0.0000000 9 HYDROGEN 3.6536153 4.6642448 2.7995144 * 4.0068039 HYDROGEN 1 HYDROGEN 4.2881292 2 OXYGEN 3.3010142 3 CARBON 2.3103030 * 4 CARBON 1.0674225 * 5 CARBON 3.6536153 6 OXYGEN 4.6642448 7 HYDROGEN 2.7995144 * 8 HYDROGEN 4.0068039 9 HYDROGEN 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.21 , TOTAL = 3936.2 SECONDS ( 65.6 MIN) WALL CLOCK TIME: STEP = 0.21 , TOTAL = 7547.5 SECONDS ( 125.8 MIN) CPU UTILIZATION: STEP = 100.66%, TOTAL = 52.15% CONDITION NUMBER OF OVERLAP MATRIX IS: 2.98092071E+00 ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.52 , TOTAL = 3936.7 SECONDS ( 65.6 MIN) WALL CLOCK TIME: STEP = 0.52 , TOTAL = 7548.0 SECONDS ( 125.8 MIN) CPU UTILIZATION: STEP = 100.21%, TOTAL = 52.16% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.150506975 -265.150506975 0.008629 2.156E-04 1 0.0000 2 -265.151156741 -0.000649766 0.002814 9.745E-05 1 0.0000 3 -265.151237630 -0.000080890 0.001259 1.489E-05 1 0.0000 4 -265.151247384 -0.000009754 0.000552 3.844E-06 1 0.0000 5 -265.151249766 -0.000002382 0.000253 5.133E-06 1 0.0000 6 -265.151250284 -0.000000517 0.000071 8.352E-07 1 0.0000 7 -265.151250346 -0.000000062 0.000042 3.984E-07 1 0.0000 8 -265.151250368 -0.000000022 0.000037 4.397E-07 1 0.0000 9 -265.151250378 -0.000000011 0.000015 3.626E-08 1 0.0000 10 -265.151250380 -0.000000002 0.000005 8.097E-09 1 0.0000 11 -265.151250381 0.000000000 0.000002 1.143E-09 1 0.0000 12 -265.151250381 0.000000000 0.000001 2.374E-10 1 0.0000 13 -265.151250381 0.000000000 0.000000 2.451E-11 1 0.0000 14 -265.151250381 0.000000000 0.000000 1.232E-11 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1512503807 AFTER 14 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 16.03 , TOTAL = 3952.8 SECONDS ( 65.9 MIN) WALL CLOCK TIME: STEP = 26.80 , TOTAL = 7574.8 SECONDS ( 126.2 MIN) CPU UTILIZATION: STEP = 59.82%, TOTAL = 52.18% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.16 , TOTAL = 3952.9 SECONDS ( 65.9 MIN) WALL CLOCK TIME: STEP = 0.31 , TOTAL = 7575.1 SECONDS ( 126.3 MIN) CPU UTILIZATION: STEP = 50.89%, TOTAL = 52.18% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.16 , TOTAL = 3953.1 SECONDS ( 65.9 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 7575.4 SECONDS ( 126.3 MIN) CPU UTILIZATION: STEP = 55.74%, TOTAL = 52.18% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.151324334 -265.151324334 0.000023 4.504E-09 1 0.0000 2 -265.151324337 -0.000000003 0.000007 1.832E-09 1 0.0000 3 -265.151324338 -0.000000001 0.000005 1.164E-09 1 0.0000 4 -265.151324338 0.000000000 0.000002 1.537E-10 1 0.0000 5 -265.151324338 0.000000000 0.000001 6.245E-11 1 0.0000 6 -265.151324338 0.000000000 0.000001 2.982E-11 1 0.0000 7 -265.151324338 0.000000000 0.000000 1.354E-11 1 0.0000 8 -265.151324338 0.000000000 0.000000 4.607E-12 1 0.0000 9 -265.151324338 0.000000000 0.000000 1.163E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1513243382 AFTER 9 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 9.12 , TOTAL = 3962.2 SECONDS ( 66.0 MIN) WALL CLOCK TIME: STEP = 18.87 , TOTAL = 7594.2 SECONDS ( 126.6 MIN) CPU UTILIZATION: STEP = 48.33%, TOTAL = 52.17% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.34 , TOTAL = 3962.5 SECONDS ( 66.0 MIN) WALL CLOCK TIME: STEP = 0.35 , TOTAL = 7594.6 SECONDS ( 126.6 MIN) CPU UTILIZATION: STEP = 97.29%, TOTAL = 52.18% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.31 , TOTAL = 3962.8 SECONDS ( 66.0 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 7594.9 SECONDS ( 126.6 MIN) CPU UTILIZATION: STEP = 105.41%, TOTAL = 52.18% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.151398189 -265.151398189 0.000023 4.338E-09 1 0.0000 2 -265.151398192 -0.000000003 0.000007 1.727E-09 1 0.0000 3 -265.151398193 -0.000000001 0.000005 1.087E-09 1 0.0000 4 -265.151398193 0.000000000 0.000002 1.374E-10 1 0.0000 5 -265.151398193 0.000000000 0.000001 6.950E-11 1 0.0000 6 -265.151398193 0.000000000 0.000001 3.254E-11 1 0.0000 7 -265.151398193 0.000000000 0.000000 1.367E-11 1 0.0000 8 -265.151398193 0.000000000 0.000000 4.737E-12 1 0.0000 9 -265.151398193 0.000000000 0.000000 1.137E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1513981932 AFTER 9 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 9.08 , TOTAL = 3971.9 SECONDS ( 66.2 MIN) WALL CLOCK TIME: STEP = 17.71 , TOTAL = 7612.6 SECONDS ( 126.9 MIN) CPU UTILIZATION: STEP = 51.27%, TOTAL = 52.18% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.18 , TOTAL = 3972.1 SECONDS ( 66.2 MIN) WALL CLOCK TIME: STEP = 0.34 , TOTAL = 7612.9 SECONDS ( 126.9 MIN) CPU UTILIZATION: STEP = 53.02%, TOTAL = 52.18% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.15 , TOTAL = 3972.3 SECONDS ( 66.2 MIN) WALL CLOCK TIME: STEP = 0.30 , TOTAL = 7613.2 SECONDS ( 126.9 MIN) CPU UTILIZATION: STEP = 50.84%, TOTAL = 52.18% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.151187059 -265.151187059 0.000114 3.399E-08 1 0.0000 2 -265.151187096 -0.000000037 0.000033 1.225E-08 1 0.0000 3 -265.151187108 -0.000000012 0.000020 1.664E-08 1 0.0000 4 -265.151187114 -0.000000006 0.000008 1.580E-09 1 0.0000 5 -265.151187115 -0.000000001 0.000006 1.945E-09 1 0.0000 6 -265.151187115 0.000000000 0.000003 5.517E-10 1 0.0000 7 -265.151187115 0.000000000 0.000001 1.742E-10 1 0.0000 8 -265.151187116 0.000000000 0.000000 5.603E-11 1 0.0000 9 -265.151187116 0.000000000 0.000000 1.089E-11 1 0.0000 10 -265.151187116 0.000000000 0.000000 2.447E-12 1 0.0000 11 -265.151187115 0.000000000 0.000000 2.920E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1511871155 AFTER 11 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 13.23 , TOTAL = 3985.5 SECONDS ( 66.4 MIN) WALL CLOCK TIME: STEP = 22.64 , TOTAL = 7635.9 SECONDS ( 127.3 MIN) CPU UTILIZATION: STEP = 58.44%, TOTAL = 52.19% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.29 , TOTAL = 3985.8 SECONDS ( 66.4 MIN) WALL CLOCK TIME: STEP = 0.30 , TOTAL = 7636.2 SECONDS ( 127.3 MIN) CPU UTILIZATION: STEP = 97.81%, TOTAL = 52.20% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.29 , TOTAL = 3986.1 SECONDS ( 66.4 MIN) WALL CLOCK TIME: STEP = 0.28 , TOTAL = 7636.4 SECONDS ( 127.3 MIN) CPU UTILIZATION: STEP = 102.08%, TOTAL = 52.20% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.151123772 -265.151123772 0.000069 1.092E-08 1 0.0000 2 -265.151123783 -0.000000011 0.000022 2.544E-09 1 0.0000 3 -265.151123787 -0.000000004 0.000011 5.413E-09 1 0.0000 4 -265.151123789 -0.000000002 0.000005 1.163E-09 1 0.0000 5 -265.151123789 0.000000000 0.000003 6.499E-10 1 0.0000 6 -265.151123789 0.000000000 0.000001 1.605E-10 1 0.0000 7 -265.151123789 0.000000000 0.000000 5.566E-11 1 0.0000 8 -265.151123789 0.000000000 0.000000 1.455E-11 1 0.0000 9 -265.151123789 0.000000000 0.000000 1.872E-12 1 0.0000 10 -265.151123789 0.000000000 0.000000 1.014E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1511237894 AFTER 10 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 9.39 , TOTAL = 3995.4 SECONDS ( 66.6 MIN) WALL CLOCK TIME: STEP = 18.86 , TOTAL = 7655.3 SECONDS ( 127.6 MIN) CPU UTILIZATION: STEP = 49.78%, TOTAL = 52.19% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.09 , TOTAL = 3995.5 SECONDS ( 66.6 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 7655.6 SECONDS ( 127.6 MIN) CPU UTILIZATION: STEP = 31.07%, TOTAL = 52.19% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.11 , TOTAL = 3995.6 SECONDS ( 66.6 MIN) WALL CLOCK TIME: STEP = 0.28 , TOTAL = 7655.9 SECONDS ( 127.6 MIN) CPU UTILIZATION: STEP = 39.13%, TOTAL = 52.19% Norm(a2) = 0.1373203519 Norm(b2) = 0.1139076191 Norm(a1) = 0.1331363527 Norm(b1) = 0.1098109418 Alpha(a2,b2) = 0.8280134706 Alpha(a1,b1) = 0.9038207675 Alpha(a1,a2) = 0.9905087499 Alpha(b1,b2) = 0.9937328054 Alpha(a1,b2) = 0.8778693838 Alpha(a2,b1) = 0.8496976050 Lambda 1 = 2.9024398785 Lambda 2 = 3.2216368082 Lambda sc = 3.1254529859 Lambda = 3.0000000000 DELTA ENERGY IS 0.014366222626 NSERCH= 70 ENERGY= -265.1996472 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 HYDROGEN 1.0 0.0230326 -0.0097871 0.0000000 2 OXYGEN 8.0 0.0065415 -0.0481205 0.0000000 3 CARBON 6.0 0.0696430 0.0620475 0.0000000 4 CARBON 6.0 -0.1230856 -0.0370488 0.0000000 5 CARBON 6.0 -0.1085082 0.0233584 0.0000000 6 OXYGEN 8.0 0.0441166 0.0315970 0.0000000 7 HYDROGEN 1.0 -0.0002017 0.0222147 0.0000000 8 HYDROGEN 1.0 0.0453414 -0.0474762 0.0000000 9 HYDROGEN 1.0 0.0431201 0.0032150 0.0000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 SYM.CRD. 2.5531642 0.0044310 2 SYM.CRD. 0.1286167 -0.0103329 3 SYM.CRD. 0.5742938 0.0507308 4 SYM.CRD. -0.0951677 0.0438145 5 SYM.CRD. -3.2406652 0.0136944 6 SYM.CRD. -1.6873526 -0.0936527 7 SYM.CRD. 0.0000000 0.0000000 8 SYM.CRD. 0.0000000 0.0000000 9 SYM.CRD. -0.8155321 0.0060738 10 SYM.CRD. -0.1571823 0.0199348 11 SYM.CRD. 0.0000000 0.0000000 12 SYM.CRD. -0.4826435 0.0731147 13 SYM.CRD. 0.2442786 -0.0034571 14 SYM.CRD. 0.0609880 0.0355312 15 SYM.CRD. -0.2561126 -0.0142331 16 SYM.CRD. 0.1452001 0.0816137 17 SYM.CRD. 0.3819932 -0.0297548 18 SYM.CRD. 0.0000000 0.0000000 19 SYM.CRD. 0.8922471 -0.0152820 20 SYM.CRD. 0.0000000 0.0000000 21 SYM.CRD. 0.0000000 0.0000000 MAXIMUM GRADIENT = 0.0936527 RMS GRADIENT = 0.0369136 HESSIAN UPDATED USING THE BFGS FORMULA RADIUS OF STEP TAKEN= 0.09252 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00034923 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00125239 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.03205262 TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.06 , TOTAL = 3995.7 SECONDS ( 66.6 MIN) WALL CLOCK TIME: STEP = 0.18 , TOTAL = 7656.1 SECONDS ( 127.6 MIN) CPU UTILIZATION: STEP = 32.68%, TOTAL = 52.19% NSERCH= 71 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -1.0318240137 0.1434508631 0.0000000000 OXYGEN 8.0 0.4621535402 -0.5927964959 0.0000000000 CARBON 6.0 1.1220623033 -1.6462757364 0.0000000000 CARBON 6.0 0.4662701319 -2.8189781856 0.0000000000 CARBON 6.0 -1.9880822611 -1.2720862328 0.0000000000 OXYGEN 8.0 -1.9971829872 0.0506118596 0.0000000000 HYDROGEN 1.0 2.2029991444 -1.6175859332 0.0000000000 HYDROGEN 1.0 -2.8835315676 -1.8905497268 0.0000000000 HYDROGEN 1.0 0.5691992827 -3.8819119674 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -1.0318240137 0.1434508631 0.0000000000 OXYGEN 8.0 0.4621535402 -0.5927964959 0.0000000000 CARBON 6.0 1.1220623033 -1.6462757364 0.0000000000 CARBON 6.0 0.4662701319 -2.8189781856 0.0000000000 CARBON 6.0 -1.9880822611 -1.2720862328 0.0000000000 OXYGEN 8.0 -1.9971829872 0.0506118596 0.0000000000 HYDROGEN 1.0 2.2029991444 -1.6175859332 0.0000000000 HYDROGEN 1.0 -2.8835315676 -1.8905497268 0.0000000000 HYDROGEN 1.0 0.5691992827 -3.8819119674 0.0000000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 1 2 3.1474174 1.6655417 2 STRETCH 1 6 1.8326806 0.9698129 3 STRETCH 2 3 2.3491187 1.2431002 4 STRETCH 3 4 2.5390594 1.3436124 5 STRETCH 3 7 2.0433938 1.0813175 6 STRETCH 4 5 5.4823945 2.9011585 7 STRETCH 4 9 2.0180492 1.0679057 8 STRETCH 5 6 2.4995961 1.3227294 9 STRETCH 5 8 2.0565277 1.0882677 10 BEND 1 2 3 2.5882874 148.2979424 11 BEND 1 6 5 1.6597916 95.0990538 12 BEND 2 1 6 2.5878378 148.2721854 13 BEND 2 3 4 2.0720907 118.7220533 14 BEND 2 3 7 2.1038728 120.5430296 15 BEND 3 4 5 1.5183102 86.9927637 16 BEND 3 4 9 2.5351686 145.2544586 17 BEND 4 3 7 2.1072218 120.7349171 18 BEND 4 5 6 2.1400529 122.6160012 19 BEND 4 5 8 1.9747770 113.1463854 20 BEND 5 4 9 2.2297066 127.7527776 21 BEND 6 5 8 2.1683554 124.2376133 22 TORSION 1 2 3 4 0.0000000 0.0000000 23 TORSION 1 6 5 4 0.0000000 0.0000000 24 TORSION 2 1 6 5 0.0000000 0.0000000 25 TORSION 2 3 4 5 0.0000000 0.0000000 26 TORSION 3 2 1 6 0.0000000 0.0000000 27 TORSION 3 4 5 6 0.0000000 0.0000000 28 TORSION 7 3 4 9 0.0000000 0.0000000 29 TORSION 8 5 4 9 0.0000000 0.0000000 30 PLA.BEND 1 2 3 7 0.0000000 0.0000000 31 PLA.BEND 1 6 5 8 0.0000000 0.0000000 32 PLA.BEND 2 3 4 9 0.0000000 0.0000000 33 PLA.BEND 3 4 5 8 0.0000000 0.0000000 34 PLA.BEND 5 4 3 7 0.0000000 0.0000000 35 PLA.BEND 6 5 4 9 0.0000000 0.0000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ HYDROGEN OXYGEN CARBON CARBON 1 HYDROGEN 0.0000000 1.6655417 * 2.8004192 * 3.3196795 2 OXYGEN 1.6655417 * 0.0000000 1.2431002 * 2.2261855 * 3 CARBON 2.8004192 * 1.2431002 * 0.0000000 1.3436124 * 4 CARBON 3.3196795 2.2261855 * 1.3436124 * 0.0000000 5 CARBON 1.7082667 * 2.5426541 * 3.1325735 2.9011585 * 6 OXYGEN 0.9698129 * 2.5421075 * 3.5509321 3.7819503 7 HYDROGEN 3.6831144 2.0200834 * 1.0813175 * 2.1117696 * 8 HYDROGEN 2.7506325 * 3.5885613 4.0130353 3.4760827 9 HYDROGEN 4.3320690 3.2908569 2.3029822 * 1.0679057 * CARBON OXYGEN HYDROGEN HYDROGEN 1 HYDROGEN 1.7082667 * 0.9698129 * 3.6831144 2.7506325 * 2 OXYGEN 2.5426541 * 2.5421075 * 2.0200834 * 3.5885613 3 CARBON 3.1325735 3.5509321 1.0813175 * 4.0130353 4 CARBON 2.9011585 * 3.7819503 2.1117696 * 3.4760827 5 CARBON 0.0000000 1.3227294 * 4.2052983 1.0882677 * 6 OXYGEN 1.3227294 * 0.0000000 4.5193378 2.1339452 * 7 HYDROGEN 4.2052983 4.5193378 0.0000000 5.0938496 8 HYDROGEN 1.0882677 * 2.1339452 * 5.0938496 0.0000000 9 HYDROGEN 3.6538855 4.6958558 2.7922167 * 3.9858342 HYDROGEN 1 HYDROGEN 4.3320690 2 OXYGEN 3.2908569 3 CARBON 2.3029822 * 4 CARBON 1.0679057 * 5 CARBON 3.6538855 6 OXYGEN 4.6958558 7 HYDROGEN 2.7922167 * 8 HYDROGEN 3.9858342 9 HYDROGEN 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.07 , TOTAL = 3995.8 SECONDS ( 66.6 MIN) WALL CLOCK TIME: STEP = 0.21 , TOTAL = 7656.3 SECONDS ( 127.6 MIN) CPU UTILIZATION: STEP = 33.47%, TOTAL = 52.19% CONDITION NUMBER OF OVERLAP MATRIX IS: 2.99103490E+00 ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.16 , TOTAL = 3995.9 SECONDS ( 66.6 MIN) WALL CLOCK TIME: STEP = 0.49 , TOTAL = 7656.8 SECONDS ( 127.6 MIN) CPU UTILIZATION: STEP = 32.38%, TOTAL = 52.19% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.146841161 -265.146841161 0.009111 2.627E-04 1 0.0000 2 -265.147600519 -0.000759358 0.003229 1.242E-04 1 0.0000 3 -265.147696916 -0.000096397 0.001526 1.859E-05 1 0.0000 4 -265.147711727 -0.000014811 0.000602 5.183E-06 1 0.0000 5 -265.147714552 -0.000002825 0.000296 6.352E-06 1 0.0000 6 -265.147715207 -0.000000655 0.000083 9.053E-07 1 0.0000 7 -265.147715279 -0.000000072 0.000043 4.544E-07 1 0.0000 8 -265.147715302 -0.000000023 0.000039 5.283E-07 1 0.0000 9 -265.147715314 -0.000000012 0.000013 6.121E-08 1 0.0000 10 -265.147715317 -0.000000003 0.000006 1.043E-08 1 0.0000 11 -265.147715317 -0.000000001 0.000002 1.518E-09 1 0.0000 12 -265.147715317 0.000000000 0.000001 4.834E-10 1 0.0000 13 -265.147715317 0.000000000 0.000000 7.068E-11 1 0.0000 14 -265.147715317 0.000000000 0.000000 3.544E-11 1 0.0000 15 -265.147715317 0.000000000 0.000000 1.287E-11 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1477153174 AFTER 15 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 15.86 , TOTAL = 4011.8 SECONDS ( 66.9 MIN) WALL CLOCK TIME: STEP = 28.22 , TOTAL = 7685.0 SECONDS ( 128.1 MIN) CPU UTILIZATION: STEP = 56.20%, TOTAL = 52.20% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.12 , TOTAL = 4011.9 SECONDS ( 66.9 MIN) WALL CLOCK TIME: STEP = 0.35 , TOTAL = 7685.3 SECONDS ( 128.1 MIN) CPU UTILIZATION: STEP = 34.33%, TOTAL = 52.20% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.11 , TOTAL = 4012.0 SECONDS ( 66.9 MIN) WALL CLOCK TIME: STEP = 0.30 , TOTAL = 7685.6 SECONDS ( 128.1 MIN) CPU UTILIZATION: STEP = 36.41%, TOTAL = 52.20% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.147788736 -265.147788736 0.000017 3.665E-09 1 0.0000 2 -265.147788738 -0.000000002 0.000007 1.166E-09 1 0.0000 3 -265.147788739 0.000000000 0.000003 5.413E-10 1 0.0000 4 -265.147788739 0.000000000 0.000002 1.368E-10 1 0.0000 5 -265.147788739 0.000000000 0.000001 2.662E-11 1 0.0000 6 -265.147788739 0.000000000 0.000000 8.845E-12 1 0.0000 7 -265.147788739 0.000000000 0.000000 3.910E-12 1 0.0000 8 -265.147788739 0.000000000 0.000000 2.412E-12 1 0.0000 9 -265.147788739 0.000000000 0.000000 6.295E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1477887388 AFTER 9 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 8.84 , TOTAL = 4020.9 SECONDS ( 67.0 MIN) WALL CLOCK TIME: STEP = 17.39 , TOTAL = 7703.0 SECONDS ( 128.4 MIN) CPU UTILIZATION: STEP = 50.83%, TOTAL = 52.20% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.36 , TOTAL = 4021.2 SECONDS ( 67.0 MIN) WALL CLOCK TIME: STEP = 0.35 , TOTAL = 7703.4 SECONDS ( 128.4 MIN) CPU UTILIZATION: STEP = 103.30%, TOTAL = 52.20% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.34 , TOTAL = 4021.6 SECONDS ( 67.0 MIN) WALL CLOCK TIME: STEP = 0.34 , TOTAL = 7703.7 SECONDS ( 128.4 MIN) CPU UTILIZATION: STEP = 101.16%, TOTAL = 52.20% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.147862053 -265.147862053 0.000017 3.532E-09 1 0.0000 2 -265.147862055 -0.000000002 0.000007 1.094E-09 1 0.0000 3 -265.147862055 0.000000000 0.000003 4.921E-10 1 0.0000 4 -265.147862056 0.000000000 0.000002 1.193E-10 1 0.0000 5 -265.147862056 0.000000000 0.000001 2.402E-11 1 0.0000 6 -265.147862056 0.000000000 0.000000 1.013E-11 1 0.0000 7 -265.147862056 0.000000000 0.000000 4.470E-12 1 0.0000 8 -265.147862056 0.000000000 0.000000 2.519E-12 1 0.0000 9 -265.147862056 0.000000000 0.000000 6.061E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1478620556 AFTER 9 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 9.88 , TOTAL = 4031.4 SECONDS ( 67.2 MIN) WALL CLOCK TIME: STEP = 17.99 , TOTAL = 7721.7 SECONDS ( 128.7 MIN) CPU UTILIZATION: STEP = 54.93%, TOTAL = 52.21% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.11 , TOTAL = 4031.6 SECONDS ( 67.2 MIN) WALL CLOCK TIME: STEP = 0.33 , TOTAL = 7722.0 SECONDS ( 128.7 MIN) CPU UTILIZATION: STEP = 33.50%, TOTAL = 52.21% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.09 , TOTAL = 4031.6 SECONDS ( 67.2 MIN) WALL CLOCK TIME: STEP = 0.26 , TOTAL = 7722.3 SECONDS ( 128.7 MIN) CPU UTILIZATION: STEP = 35.14%, TOTAL = 52.21% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.147651268 -265.147651268 0.000103 2.882E-08 1 0.0000 2 -265.147651299 -0.000000031 0.000029 1.051E-08 1 0.0000 3 -265.147651309 -0.000000010 0.000019 1.352E-08 1 0.0000 4 -265.147651314 -0.000000005 0.000008 1.409E-09 1 0.0000 5 -265.147651315 -0.000000001 0.000006 1.744E-09 1 0.0000 6 -265.147651315 0.000000000 0.000003 5.464E-10 1 0.0000 7 -265.147651315 0.000000000 0.000001 1.673E-10 1 0.0000 8 -265.147651315 0.000000000 0.000000 4.825E-11 1 0.0000 9 -265.147651315 0.000000000 0.000000 9.579E-12 1 0.0000 10 -265.147651315 0.000000000 0.000000 2.150E-12 1 0.0000 11 -265.147651315 0.000000000 0.000000 2.497E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1476513150 AFTER 11 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 12.88 , TOTAL = 4044.5 SECONDS ( 67.4 MIN) WALL CLOCK TIME: STEP = 22.51 , TOTAL = 7744.8 SECONDS ( 129.1 MIN) CPU UTILIZATION: STEP = 57.23%, TOTAL = 52.22% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.32 , TOTAL = 4044.8 SECONDS ( 67.4 MIN) WALL CLOCK TIME: STEP = 0.32 , TOTAL = 7745.1 SECONDS ( 129.1 MIN) CPU UTILIZATION: STEP = 101.14%, TOTAL = 52.22% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.26 , TOTAL = 4045.1 SECONDS ( 67.4 MIN) WALL CLOCK TIME: STEP = 0.26 , TOTAL = 7745.4 SECONDS ( 129.1 MIN) CPU UTILIZATION: STEP = 101.54%, TOTAL = 52.23% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.147587239 -265.147587239 0.000081 1.379E-08 1 0.0000 2 -265.147587253 -0.000000014 0.000025 3.304E-09 1 0.0000 3 -265.147587258 -0.000000005 0.000013 7.224E-09 1 0.0000 4 -265.147587261 -0.000000003 0.000006 1.597E-09 1 0.0000 5 -265.147587262 0.000000000 0.000004 8.868E-10 1 0.0000 6 -265.147587262 0.000000000 0.000001 2.786E-10 1 0.0000 7 -265.147587262 0.000000000 0.000001 8.806E-11 1 0.0000 8 -265.147587262 0.000000000 0.000000 2.125E-11 1 0.0000 9 -265.147587262 0.000000000 0.000000 2.573E-12 1 0.0000 10 -265.147587262 0.000000000 0.000000 1.648E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1475872619 AFTER 10 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 9.87 , TOTAL = 4055.0 SECONDS ( 67.6 MIN) WALL CLOCK TIME: STEP = 19.64 , TOTAL = 7765.0 SECONDS ( 129.4 MIN) CPU UTILIZATION: STEP = 50.26%, TOTAL = 52.22% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.07 , TOTAL = 4055.0 SECONDS ( 67.6 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 7765.3 SECONDS ( 129.4 MIN) CPU UTILIZATION: STEP = 24.33%, TOTAL = 52.22% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.09 , TOTAL = 4055.1 SECONDS ( 67.6 MIN) WALL CLOCK TIME: STEP = 0.30 , TOTAL = 7765.6 SECONDS ( 129.4 MIN) CPU UTILIZATION: STEP = 29.60%, TOTAL = 52.22% Norm(a2) = 0.1460080741 Norm(b2) = 0.1208069692 Norm(a1) = 0.1373203519 Norm(b1) = 0.1139076191 Alpha(a2,b2) = 0.7151343308 Alpha(a1,b1) = 0.8280134706 Alpha(a1,a2) = 0.9858170403 Alpha(b1,b2) = 0.9889349536 Alpha(a1,b2) = 0.7874748409 Alpha(a2,b1) = 0.7456030965 Lambda 1 = 1.4905034490 Lambda 2 = 3.6044659774 Lambda sc = 3.5727162262 Lambda = 3.0000000000 DELTA ENERGY IS 0.012663220620 NSERCH= 71 ENERGY= -265.2013590 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 HYDROGEN 1.0 0.0186192 -0.0087670 0.0000000 2 OXYGEN 8.0 0.0133169 -0.0735340 0.0000000 3 CARBON 6.0 0.0939349 0.0844914 0.0000000 4 CARBON 6.0 -0.1736072 -0.0496822 0.0000000 5 CARBON 6.0 -0.1320231 0.0274327 0.0000000 6 OXYGEN 8.0 0.0589044 0.0492949 0.0000000 7 HYDROGEN 1.0 -0.0011943 0.0303815 0.0000000 8 HYDROGEN 1.0 0.0613579 -0.0648993 0.0000000 9 HYDROGEN 1.0 0.0606913 0.0052820 0.0000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 SYM.CRD. 2.5410210 0.0018188 2 SYM.CRD. 0.1270690 -0.0139141 3 SYM.CRD. 0.5631379 0.0663722 4 SYM.CRD. -0.1216266 0.0469747 5 SYM.CRD. -3.2469099 0.0190297 6 SYM.CRD. -1.6983525 -0.1309776 7 SYM.CRD. 0.0000000 0.0000000 8 SYM.CRD. 0.0000000 0.0000000 9 SYM.CRD. -0.7993015 0.0133980 10 SYM.CRD. -0.1453895 0.0284690 11 SYM.CRD. 0.0000000 0.0000000 12 SYM.CRD. -0.4958505 0.0937985 13 SYM.CRD. 0.2314314 -0.0084622 14 SYM.CRD. 0.0703089 0.0551730 15 SYM.CRD. -0.2503344 -0.0153655 16 SYM.CRD. 0.1380257 0.1056970 17 SYM.CRD. 0.3643769 -0.0459097 18 SYM.CRD. 0.0000000 0.0000000 19 SYM.CRD. 0.8860304 -0.0225104 20 SYM.CRD. 0.0000000 0.0000000 21 SYM.CRD. 0.0000000 0.0000000 MAXIMUM GRADIENT = 0.1309776 RMS GRADIENT = 0.0494023 HESSIAN UPDATED USING THE BFGS FORMULA RADIUS OF STEP TAKEN= 0.10416 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00014720 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 5 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 6 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 7 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 8 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 9 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 10 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 11 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 12 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 13 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 14 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 15 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 16 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 17 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 18 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00492363 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.05674213 TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.17 , TOTAL = 4055.3 SECONDS ( 67.6 MIN) WALL CLOCK TIME: STEP = 0.67 , TOTAL = 7766.3 SECONDS ( 129.4 MIN) CPU UTILIZATION: STEP = 25.21%, TOTAL = 52.22% NSERCH= 72 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -1.0413865476 0.1611359270 0.0000000000 OXYGEN 8.0 0.4561609319 -0.5929563027 0.0000000000 CARBON 6.0 1.1126193805 -1.6455168127 0.0000000000 CARBON 6.0 0.4522134244 -2.8109280033 0.0000000000 CARBON 6.0 -1.9588291469 -1.2809922056 0.0000000000 OXYGEN 8.0 -1.9951778664 0.0508121807 0.0000000000 HYDROGEN 1.0 2.1909078530 -1.6259309772 0.0000000000 HYDROGEN 1.0 -2.8592791592 -1.9073397277 0.0000000000 HYDROGEN 1.0 0.5613792556 -3.8739516003 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -1.0413865476 0.1611359270 0.0000000000 OXYGEN 8.0 0.4561609319 -0.5929563027 0.0000000000 CARBON 6.0 1.1126193805 -1.6455168127 0.0000000000 CARBON 6.0 0.4522134244 -2.8109280033 0.0000000000 CARBON 6.0 -1.9588291469 -1.2809922056 0.0000000000 OXYGEN 8.0 -1.9951778664 0.0508121807 0.0000000000 HYDROGEN 1.0 2.1909078530 -1.6259309772 0.0000000000 HYDROGEN 1.0 -2.8592791592 -1.9073397277 0.0000000000 HYDROGEN 1.0 0.5613792556 -3.8739516003 0.0000000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 1 2 3.1684927 1.6766942 2 STRETCH 1 6 1.8144216 0.9601506 3 STRETCH 2 3 2.3441907 1.2404924 4 STRETCH 3 4 2.5313296 1.3395220 5 STRETCH 3 7 2.0380059 1.0784663 6 STRETCH 4 5 5.3960959 2.8554912 7 STRETCH 4 9 2.0193881 1.0686142 8 STRETCH 5 6 2.5176825 1.3323003 9 STRETCH 5 8 2.0727817 1.0968689 10 BEND 1 2 3 2.5949289 148.6784745 11 BEND 1 6 5 1.6586672 95.0346276 12 BEND 2 1 6 2.5599510 146.6743891 13 BEND 2 3 4 2.0683917 118.5101166 14 BEND 2 3 7 2.1102823 120.9102717 15 BEND 3 4 5 1.5209096 87.1416986 16 BEND 3 4 9 2.5237046 144.5976221 17 BEND 4 3 7 2.1045112 120.5796117 18 BEND 4 5 6 2.1635222 123.9606936 19 BEND 4 5 8 1.9683901 112.7804441 20 BEND 5 4 9 2.2385712 128.2606792 21 BEND 6 5 8 2.1512730 123.2588623 22 TORSION 1 2 3 4 0.0000000 0.0000000 23 TORSION 1 6 5 4 0.0000000 0.0000000 24 TORSION 2 1 6 5 0.0000000 0.0000000 25 TORSION 2 3 4 5 0.0000000 0.0000000 26 TORSION 3 2 1 6 0.0000000 0.0000000 27 TORSION 3 4 5 6 0.0000000 0.0000000 28 TORSION 7 3 4 9 0.0000000 0.0000000 29 TORSION 8 5 4 9 0.0000000 0.0000000 30 PLA.BEND 1 2 3 7 0.0000000 0.0000000 31 PLA.BEND 1 6 5 8 0.0000000 0.0000000 32 PLA.BEND 2 3 4 9 0.0000000 0.0000000 33 PLA.BEND 3 4 5 8 0.0000000 0.0000000 34 PLA.BEND 5 4 3 7 0.0000000 0.0000000 35 PLA.BEND 6 5 4 9 0.0000000 0.0000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ HYDROGEN OXYGEN CARBON CARBON 1 HYDROGEN 0.0000000 1.6766942 * 2.8113583 * 3.3262599 2 OXYGEN 1.6766942 * 0.0000000 1.2404924 * 2.2179752 * 3 CARBON 2.8113583 * 1.2404924 * 0.0000000 1.3395220 * 4 CARBON 3.3262599 2.2179752 * 1.3395220 * 0.0000000 5 CARBON 1.7092204 * 2.5110895 * 3.0930041 2.8554912 * 6 OXYGEN 0.9601506 * 2.5344624 * 3.5406123 3.7655386 7 HYDROGEN 3.6934178 2.0190056 * 1.0784663 * 2.1041094 * 8 HYDROGEN 2.7537838 * 3.5664754 3.9805187 3.4325581 9 HYDROGEN 4.3417496 3.2826820 2.2956017 * 1.0686142 * CARBON OXYGEN HYDROGEN HYDROGEN 1 HYDROGEN 1.7092204 * 0.9601506 * 3.6934178 2.7537838 * 2 OXYGEN 2.5110895 * 2.5344624 * 2.0190056 * 3.5664754 3 CARBON 3.0930041 3.5406123 1.0784663 * 3.9805187 4 CARBON 2.8554912 * 3.7655386 2.1041094 * 3.4325581 5 CARBON 0.0000000 1.3323003 * 4.1640485 1.0968689 * 6 OXYGEN 1.3323003 * 0.0000000 4.5094103 2.1403341 * 7 HYDROGEN 4.1640485 4.5094103 0.0000000 5.0580213 8 HYDROGEN 1.0968689 * 2.1403341 * 5.0580213 0.0000000 9 HYDROGEN 3.6159216 4.6839892 2.7765014 * 3.9456896 HYDROGEN 1 HYDROGEN 4.3417496 2 OXYGEN 3.2826820 3 CARBON 2.2956017 * 4 CARBON 1.0686142 * 5 CARBON 3.6159216 6 OXYGEN 4.6839892 7 HYDROGEN 2.7765014 * 8 HYDROGEN 3.9456896 9 HYDROGEN 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.06 , TOTAL = 4055.4 SECONDS ( 67.6 MIN) WALL CLOCK TIME: STEP = 0.21 , TOTAL = 7766.5 SECONDS ( 129.4 MIN) CPU UTILIZATION: STEP = 28.74%, TOTAL = 52.22% CONDITION NUMBER OF OVERLAP MATRIX IS: 2.99660756E+00 ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.12 , TOTAL = 4055.5 SECONDS ( 67.6 MIN) WALL CLOCK TIME: STEP = 0.49 , TOTAL = 7767.0 SECONDS ( 129.4 MIN) CPU UTILIZATION: STEP = 24.39%, TOTAL = 52.21% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.150382706 -265.150382706 0.006093 1.169E-04 1 0.0000 2 -265.150724224 -0.000341518 0.002507 4.497E-05 1 0.0000 3 -265.150763700 -0.000039476 0.001135 5.423E-06 1 0.0000 4 -265.150771725 -0.000008025 0.000394 1.514E-06 1 0.0000 5 -265.150773018 -0.000001293 0.000351 2.263E-06 1 0.0000 6 -265.150773590 -0.000000572 0.000089 5.029E-07 1 0.0000 7 -265.150773710 -0.000000120 0.000066 4.598E-07 1 0.0000 8 -265.150773762 -0.000000052 0.000038 1.181E-07 1 0.0000 9 -265.150773773 -0.000000011 0.000013 1.635E-08 1 0.0000 10 -265.150773775 -0.000000002 0.000004 2.330E-09 1 0.0000 11 -265.150773776 0.000000000 0.000001 3.691E-10 1 0.0000 12 -265.150773776 0.000000000 0.000000 7.941E-11 1 0.0000 13 -265.150773776 0.000000000 0.000000 1.178E-11 1 0.0000 14 -265.150773776 0.000000000 0.000000 3.492E-12 1 0.0000 15 -265.150773776 0.000000000 0.000000 1.323E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1507737755 AFTER 15 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 15.75 , TOTAL = 4071.2 SECONDS ( 67.9 MIN) WALL CLOCK TIME: STEP = 28.36 , TOTAL = 7795.3 SECONDS ( 129.9 MIN) CPU UTILIZATION: STEP = 55.53%, TOTAL = 52.23% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.28 , TOTAL = 4071.5 SECONDS ( 67.9 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 7795.6 SECONDS ( 129.9 MIN) CPU UTILIZATION: STEP = 97.09%, TOTAL = 52.23% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.27 , TOTAL = 4071.8 SECONDS ( 67.9 MIN) WALL CLOCK TIME: STEP = 0.26 , TOTAL = 7795.9 SECONDS ( 129.9 MIN) CPU UTILIZATION: STEP = 105.43%, TOTAL = 52.23% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.150847623 -265.150847623 0.000017 3.718E-09 1 0.0000 2 -265.150847625 -0.000000002 0.000007 1.157E-09 1 0.0000 3 -265.150847626 0.000000000 0.000003 4.951E-10 1 0.0000 4 -265.150847626 0.000000000 0.000002 1.038E-10 1 0.0000 5 -265.150847626 0.000000000 0.000001 2.035E-11 1 0.0000 6 -265.150847626 0.000000000 0.000000 1.240E-11 1 0.0000 7 -265.150847626 0.000000000 0.000000 5.507E-12 1 0.0000 8 -265.150847626 0.000000000 0.000000 2.666E-12 1 0.0000 9 -265.150847626 0.000000000 0.000000 5.274E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1508476257 AFTER 9 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 8.37 , TOTAL = 4080.2 SECONDS ( 68.0 MIN) WALL CLOCK TIME: STEP = 17.62 , TOTAL = 7813.5 SECONDS ( 130.2 MIN) CPU UTILIZATION: STEP = 47.50%, TOTAL = 52.22% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.29 , TOTAL = 4080.4 SECONDS ( 68.0 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 7813.8 SECONDS ( 130.2 MIN) CPU UTILIZATION: STEP = 100.19%, TOTAL = 52.22% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.27 , TOTAL = 4080.7 SECONDS ( 68.0 MIN) WALL CLOCK TIME: STEP = 0.26 , TOTAL = 7814.0 SECONDS ( 130.2 MIN) CPU UTILIZATION: STEP = 105.43%, TOTAL = 52.22% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.150921368 -265.150921368 0.000017 3.728E-09 1 0.0000 2 -265.150921370 -0.000000002 0.000007 1.178E-09 1 0.0000 3 -265.150921371 0.000000000 0.000003 5.160E-10 1 0.0000 4 -265.150921371 0.000000000 0.000002 1.084E-10 1 0.0000 5 -265.150921371 0.000000000 0.000001 2.163E-11 1 0.0000 6 -265.150921371 0.000000000 0.000000 1.372E-11 1 0.0000 7 -265.150921371 0.000000000 0.000000 6.071E-12 1 0.0000 8 -265.150921371 0.000000000 0.000000 2.877E-12 1 0.0000 9 -265.150921371 0.000000000 0.000000 5.556E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1509213708 AFTER 9 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 11.36 , TOTAL = 4092.1 SECONDS ( 68.2 MIN) WALL CLOCK TIME: STEP = 19.08 , TOTAL = 7833.1 SECONDS ( 130.6 MIN) CPU UTILIZATION: STEP = 59.53%, TOTAL = 52.24% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.29 , TOTAL = 4092.4 SECONDS ( 68.2 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 7833.4 SECONDS ( 130.6 MIN) CPU UTILIZATION: STEP = 100.52%, TOTAL = 52.24% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.26 , TOTAL = 4092.6 SECONDS ( 68.2 MIN) WALL CLOCK TIME: STEP = 0.26 , TOTAL = 7833.7 SECONDS ( 130.6 MIN) CPU UTILIZATION: STEP = 101.51%, TOTAL = 52.24% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.150709683 -265.150709683 0.000102 2.855E-08 1 0.0000 2 -265.150709715 -0.000000031 0.000028 1.039E-08 1 0.0000 3 -265.150709725 -0.000000010 0.000019 1.301E-08 1 0.0000 4 -265.150709729 -0.000000005 0.000008 1.396E-09 1 0.0000 5 -265.150709730 -0.000000001 0.000006 1.887E-09 1 0.0000 6 -265.150709731 0.000000000 0.000003 5.507E-10 1 0.0000 7 -265.150709731 0.000000000 0.000001 1.601E-10 1 0.0000 8 -265.150709731 0.000000000 0.000000 3.806E-11 1 0.0000 9 -265.150709731 0.000000000 0.000000 6.833E-12 1 0.0000 10 -265.150709731 0.000000000 0.000000 1.091E-12 1 0.0000 11 -265.150709731 0.000000000 0.000000 1.214E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1507097307 AFTER 11 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 11.10 , TOTAL = 4103.7 SECONDS ( 68.4 MIN) WALL CLOCK TIME: STEP = 20.90 , TOTAL = 7854.6 SECONDS ( 130.9 MIN) CPU UTILIZATION: STEP = 53.12%, TOTAL = 52.25% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.17 , TOTAL = 4103.9 SECONDS ( 68.4 MIN) WALL CLOCK TIME: STEP = 0.35 , TOTAL = 7854.9 SECONDS ( 130.9 MIN) CPU UTILIZATION: STEP = 48.93%, TOTAL = 52.25% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.15 , TOTAL = 4104.1 SECONDS ( 68.4 MIN) WALL CLOCK TIME: STEP = 0.26 , TOTAL = 7855.2 SECONDS ( 130.9 MIN) CPU UTILIZATION: STEP = 57.89%, TOTAL = 52.25% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.150645611 -265.150645611 0.000079 1.321E-08 1 0.0000 2 -265.150645624 -0.000000013 0.000024 3.120E-09 1 0.0000 3 -265.150645629 -0.000000005 0.000013 6.802E-09 1 0.0000 4 -265.150645632 -0.000000003 0.000006 1.544E-09 1 0.0000 5 -265.150645632 0.000000000 0.000004 8.645E-10 1 0.0000 6 -265.150645632 0.000000000 0.000001 2.489E-10 1 0.0000 7 -265.150645633 0.000000000 0.000000 7.218E-11 1 0.0000 8 -265.150645633 0.000000000 0.000000 1.528E-11 1 0.0000 9 -265.150645633 0.000000000 0.000000 1.513E-12 1 0.0000 10 -265.150645633 0.000000000 0.000000 8.394E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1506456325 AFTER 10 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 11.17 , TOTAL = 4115.2 SECONDS ( 68.6 MIN) WALL CLOCK TIME: STEP = 19.53 , TOTAL = 7874.7 SECONDS ( 131.2 MIN) CPU UTILIZATION: STEP = 57.19%, TOTAL = 52.26% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.10 , TOTAL = 4115.3 SECONDS ( 68.6 MIN) WALL CLOCK TIME: STEP = 0.28 , TOTAL = 7875.0 SECONDS ( 131.2 MIN) CPU UTILIZATION: STEP = 36.29%, TOTAL = 52.26% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.10 , TOTAL = 4115.4 SECONDS ( 68.6 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 7875.3 SECONDS ( 131.3 MIN) CPU UTILIZATION: STEP = 34.71%, TOTAL = 52.26% Norm(a2) = 0.1514645842 Norm(b2) = 0.1207371690 Norm(a1) = 0.1460080741 Norm(b1) = 0.1208069692 Alpha(a2,b2) = 0.7348608606 Alpha(a1,b1) = 0.7151343308 Alpha(a1,a2) = 0.9942385267 Alpha(b1,b2) = 0.9867344645 Alpha(a1,b2) = 0.7288679888 Alpha(a2,b1) = 0.7042450789 Lambda 1 = 1.6221388545 Lambda 2 = 3.3458670870 Lambda sc = 3.3322027193 Lambda = 3.0000000000 DELTA ENERGY IS 0.013180104814 NSERCH= 72 ENERGY= -265.2031803 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 HYDROGEN 1.0 0.0073834 -0.0100478 0.0000000 2 OXYGEN 8.0 0.0180035 -0.0800533 0.0000000 3 CARBON 6.0 0.0894957 0.0881621 0.0000000 4 CARBON 6.0 -0.1718766 -0.0425693 0.0000000 5 CARBON 6.0 -0.1159795 0.0137983 0.0000000 6 OXYGEN 8.0 0.0636846 0.0612049 0.0000000 7 HYDROGEN 1.0 -0.0032959 0.0287650 0.0000000 8 HYDROGEN 1.0 0.0533858 -0.0640190 0.0000000 9 HYDROGEN 1.0 0.0591991 0.0047591 0.0000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 SYM.CRD. 2.5166983 0.0010937 2 SYM.CRD. 0.1209618 -0.0111144 3 SYM.CRD. 0.5516142 0.0644136 4 SYM.CRD. -0.1267596 0.0457992 5 SYM.CRD. -3.2459460 0.0226185 6 SYM.CRD. -1.6928246 -0.1325065 7 SYM.CRD. 0.0000000 0.0000000 8 SYM.CRD. 0.0000000 0.0000000 9 SYM.CRD. -0.7847974 0.0187875 10 SYM.CRD. -0.1397533 0.0207626 11 SYM.CRD. 0.0000000 0.0000000 12 SYM.CRD. -0.5005223 0.0860692 13 SYM.CRD. 0.2196618 -0.0097543 14 SYM.CRD. 0.0858062 0.0590295 15 SYM.CRD. -0.2296141 -0.0033852 16 SYM.CRD. 0.1243316 0.1029547 17 SYM.CRD. 0.3482762 -0.0453343 18 SYM.CRD. 0.0000000 0.0000000 19 SYM.CRD. 0.8595716 -0.0255210 20 SYM.CRD. 0.0000000 0.0000000 21 SYM.CRD. 0.0000000 0.0000000 MAXIMUM GRADIENT = 0.1325065 RMS GRADIENT = 0.0485652 HESSIAN UPDATED USING THE BFGS FORMULA RADIUS OF STEP TAKEN= 0.08883 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00034280 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000004 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 5 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 6 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 7 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 8 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 9 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 10 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 11 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 12 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 13 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 14 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 15 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 16 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 17 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 18 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 19 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 20 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 21 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 22 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 23 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 24 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 25 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 26 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 27 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 28 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 29 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 30 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 31 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 32 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 33 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 34 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 35 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 36 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 37 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 38 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 39 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 40 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 41 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 42 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 43 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 44 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 45 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 46 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 47 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 48 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 49 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 50 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00009384 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00221661 TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.62 , TOTAL = 4116.0 SECONDS ( 68.6 MIN) WALL CLOCK TIME: STEP = 1.84 , TOTAL = 7877.1 SECONDS ( 131.3 MIN) CPU UTILIZATION: STEP = 33.68%, TOTAL = 52.25% NSERCH= 73 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -1.0621147863 0.1865527325 0.0000000000 OXYGEN 8.0 0.4427201895 -0.6023801054 0.0000000000 CARBON 6.0 1.1097540969 -1.6513758446 0.0000000000 CARBON 6.0 0.4599702509 -2.8148358556 0.0000000000 CARBON 6.0 -1.9292609947 -1.2772555030 0.0000000000 OXYGEN 8.0 -2.0094256790 0.0642648820 0.0000000000 HYDROGEN 1.0 2.1881381560 -1.6224527118 0.0000000000 HYDROGEN 1.0 -2.8140459928 -1.9240609132 0.0000000000 HYDROGEN 1.0 0.5687756737 -3.8782666719 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -1.0621147863 0.1865527325 0.0000000000 OXYGEN 8.0 0.4427201895 -0.6023801054 0.0000000000 CARBON 6.0 1.1097540969 -1.6513758446 0.0000000000 CARBON 6.0 0.4599702509 -2.8148358556 0.0000000000 CARBON 6.0 -1.9292609947 -1.2772555030 0.0000000000 OXYGEN 8.0 -2.0094256790 0.0642648820 0.0000000000 HYDROGEN 1.0 2.1881381560 -1.6224527118 0.0000000000 HYDROGEN 1.0 -2.8140459928 -1.9240609132 0.0000000000 HYDROGEN 1.0 0.5687756737 -3.8782666719 0.0000000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 1 2 3.2108348 1.6991007 2 STRETCH 1 6 1.8050121 0.9551713 3 STRETCH 2 3 2.3491402 1.2431115 4 STRETCH 3 4 2.5182740 1.3326133 5 STRETCH 3 7 2.0385832 1.0787719 6 STRETCH 4 5 5.3691433 2.8412285 7 STRETCH 4 9 2.0200841 1.0689826 8 STRETCH 5 6 2.5396281 1.3439134 9 STRETCH 5 8 2.0711274 1.0959935 10 BEND 1 2 3 2.6200511 150.1178718 11 BEND 1 6 5 1.6394902 93.9358692 12 BEND 2 1 6 2.5303422 144.9779315 13 BEND 2 3 4 2.0658687 118.3655570 14 BEND 2 3 7 2.1103658 120.9150554 15 BEND 3 4 5 1.5083116 86.4198896 16 BEND 3 4 9 2.5302919 144.9750474 17 BEND 4 3 7 2.1069508 120.7193876 18 BEND 4 5 6 2.2023067 126.1828810 19 BEND 4 5 8 1.9385177 111.0688853 20 BEND 5 4 9 2.2445818 128.6050630 21 BEND 6 5 8 2.1423608 122.7482337 22 TORSION 1 2 3 4 0.0000000 0.0000000 23 TORSION 1 6 5 4 0.0000000 0.0000000 24 TORSION 2 1 6 5 0.0000000 0.0000000 25 TORSION 2 3 4 5 0.0000000 0.0000000 26 TORSION 3 2 1 6 0.0000000 0.0000000 27 TORSION 3 4 5 6 0.0000000 0.0000000 28 TORSION 7 3 4 9 0.0000000 0.0000000 29 TORSION 8 5 4 9 0.0000000 0.0000000 30 PLA.BEND 1 2 3 7 0.0000000 0.0000000 31 PLA.BEND 1 6 5 8 0.0000000 0.0000000 32 PLA.BEND 2 3 4 9 0.0000000 0.0000000 33 PLA.BEND 3 4 5 8 0.0000000 0.0000000 34 PLA.BEND 5 4 3 7 0.0000000 0.0000000 35 PLA.BEND 6 5 4 9 0.0000000 0.0000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ HYDROGEN OXYGEN CARBON CARBON 1 HYDROGEN 0.0000000 1.6991007 * 2.8451706 * 3.3652751 2 OXYGEN 1.6991007 * 0.0000000 1.2431115 * 2.2125230 * 3 CARBON 2.8451706 * 1.2431115 * 0.0000000 1.3326133 * 4 CARBON 3.3652751 2.2125230 * 1.3326133 * 0.0000000 5 CARBON 1.7013751 * 2.4661207 * 3.0619567 2.8412285 * 6 OXYGEN 0.9551713 * 2.5411483 * 3.5598744 3.7930380 7 HYDROGEN 3.7197641 2.0216409 * 1.0787719 * 2.0996052 * 8 HYDROGEN 2.7429825 * 3.5147356 3.9332638 3.3930314 9 HYDROGEN 4.3797900 3.2783110 2.2916589 * 1.0689826 * CARBON OXYGEN HYDROGEN HYDROGEN 1 HYDROGEN 1.7013751 * 0.9551713 * 3.7197641 2.7429825 * 2 OXYGEN 2.4661207 * 2.5411483 * 2.0216409 * 3.5147356 3 CARBON 3.0619567 3.5598744 1.0787719 * 3.9332638 4 CARBON 2.8412285 * 3.7930380 2.0996052 * 3.3930314 5 CARBON 0.0000000 1.3439134 * 4.1318442 1.0959935 * 6 OXYGEN 1.3439134 * 0.0000000 4.5237770 2.1449600 * 7 HYDROGEN 4.1318442 4.5237770 0.0000000 5.0112687 8 HYDROGEN 1.0959935 * 2.1449600 * 5.0112687 0.0000000 9 HYDROGEN 3.6063065 4.7106982 2.7768744 * 3.9067125 HYDROGEN 1 HYDROGEN 4.3797900 2 OXYGEN 3.2783110 3 CARBON 2.2916589 * 4 CARBON 1.0689826 * 5 CARBON 3.6063065 6 OXYGEN 4.7106982 7 HYDROGEN 2.7768744 * 8 HYDROGEN 3.9067125 9 HYDROGEN 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.06 , TOTAL = 4116.1 SECONDS ( 68.6 MIN) WALL CLOCK TIME: STEP = 0.21 , TOTAL = 7877.3 SECONDS ( 131.3 MIN) CPU UTILIZATION: STEP = 28.77%, TOTAL = 52.25% CONDITION NUMBER OF OVERLAP MATRIX IS: 3.00972026E+00 ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.16 , TOTAL = 4116.3 SECONDS ( 68.6 MIN) WALL CLOCK TIME: STEP = 0.46 , TOTAL = 7877.8 SECONDS ( 131.3 MIN) CPU UTILIZATION: STEP = 34.57%, TOTAL = 52.25% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.146115414 -265.146115414 0.010167 2.472E-04 1 0.0000 2 -265.146806452 -0.000691037 0.002623 1.153E-04 1 0.0000 3 -265.146895702 -0.000089251 0.001130 1.903E-05 1 0.0000 4 -265.146906832 -0.000011130 0.000598 3.952E-06 1 0.0000 5 -265.146909501 -0.000002669 0.000245 4.441E-06 1 0.0000 6 -265.146910013 -0.000000512 0.000056 9.102E-07 1 0.0000 7 -265.146910075 -0.000000062 0.000040 3.940E-07 1 0.0000 8 -265.146910092 -0.000000017 0.000026 3.532E-07 1 0.0000 9 -265.146910100 -0.000000008 0.000014 5.819E-08 1 0.0000 10 -265.146910102 -0.000000002 0.000006 5.542E-09 1 0.0000 11 -265.146910103 0.000000000 0.000002 1.937E-09 1 0.0000 12 -265.146910103 0.000000000 0.000002 6.579E-10 1 0.0000 13 -265.146910103 0.000000000 0.000000 1.845E-10 1 0.0000 14 -265.146910103 0.000000000 0.000000 5.476E-11 1 0.0000 15 -265.146910103 0.000000000 0.000000 2.241E-11 1 0.0000 16 -265.146910103 0.000000000 0.000000 4.647E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1469101028 AFTER 16 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 16.21 , TOTAL = 4132.5 SECONDS ( 68.9 MIN) WALL CLOCK TIME: STEP = 33.71 , TOTAL = 7911.5 SECONDS ( 131.9 MIN) CPU UTILIZATION: STEP = 48.08%, TOTAL = 52.23% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.15 , TOTAL = 4132.6 SECONDS ( 68.9 MIN) WALL CLOCK TIME: STEP = 0.28 , TOTAL = 7911.8 SECONDS ( 131.9 MIN) CPU UTILIZATION: STEP = 52.88%, TOTAL = 52.23% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.16 , TOTAL = 4132.8 SECONDS ( 68.9 MIN) WALL CLOCK TIME: STEP = 0.31 , TOTAL = 7912.1 SECONDS ( 131.9 MIN) CPU UTILIZATION: STEP = 51.27%, TOTAL = 52.23% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.146983330 -265.146983330 0.000016 3.397E-09 1 0.0000 2 -265.146983332 -0.000000002 0.000007 7.369E-10 1 0.0000 3 -265.146983332 0.000000000 0.000002 2.665E-10 1 0.0000 4 -265.146983332 0.000000000 0.000001 4.787E-11 1 0.0000 5 -265.146983332 0.000000000 0.000000 2.395E-11 1 0.0000 6 -265.146983332 0.000000000 0.000000 1.106E-11 1 0.0000 7 -265.146983332 0.000000000 0.000000 2.505E-12 1 0.0000 8 -265.146983332 0.000000000 0.000000 5.658E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1469833322 AFTER 8 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 7.25 , TOTAL = 4140.0 SECONDS ( 69.0 MIN) WALL CLOCK TIME: STEP = 15.08 , TOTAL = 7927.2 SECONDS ( 132.1 MIN) CPU UTILIZATION: STEP = 48.08%, TOTAL = 52.23% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.15 , TOTAL = 4140.2 SECONDS ( 69.0 MIN) WALL CLOCK TIME: STEP = 0.31 , TOTAL = 7927.5 SECONDS ( 132.1 MIN) CPU UTILIZATION: STEP = 47.85%, TOTAL = 52.23% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.15 , TOTAL = 4140.3 SECONDS ( 69.0 MIN) WALL CLOCK TIME: STEP = 0.28 , TOTAL = 7927.8 SECONDS ( 132.1 MIN) CPU UTILIZATION: STEP = 53.75%, TOTAL = 52.23% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.147056454 -265.147056454 0.000016 3.358E-09 1 0.0000 2 -265.147056456 -0.000000002 0.000007 7.182E-10 1 0.0000 3 -265.147056456 0.000000000 0.000002 2.542E-10 1 0.0000 4 -265.147056456 0.000000000 0.000001 4.543E-11 1 0.0000 5 -265.147056456 0.000000000 0.000000 2.266E-11 1 0.0000 6 -265.147056456 0.000000000 0.000000 1.044E-11 1 0.0000 7 -265.147056456 0.000000000 0.000000 2.388E-12 1 0.0000 8 -265.147056456 0.000000000 0.000000 5.162E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1470564564 AFTER 8 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 7.17 , TOTAL = 4147.5 SECONDS ( 69.1 MIN) WALL CLOCK TIME: STEP = 16.70 , TOTAL = 7944.5 SECONDS ( 132.4 MIN) CPU UTILIZATION: STEP = 42.93%, TOTAL = 52.21% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.34 , TOTAL = 4147.8 SECONDS ( 69.1 MIN) WALL CLOCK TIME: STEP = 0.35 , TOTAL = 7944.8 SECONDS ( 132.4 MIN) CPU UTILIZATION: STEP = 97.80%, TOTAL = 52.21% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.28 , TOTAL = 4148.1 SECONDS ( 69.1 MIN) WALL CLOCK TIME: STEP = 0.27 , TOTAL = 7945.1 SECONDS ( 132.4 MIN) CPU UTILIZATION: STEP = 104.44%, TOTAL = 52.21% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.146845251 -265.146845251 0.000090 2.348E-08 1 0.0000 2 -265.146845277 -0.000000026 0.000024 8.639E-09 1 0.0000 3 -265.146845285 -0.000000008 0.000017 1.017E-08 1 0.0000 4 -265.146845289 -0.000000004 0.000007 1.205E-09 1 0.0000 5 -265.146845290 -0.000000001 0.000005 1.694E-09 1 0.0000 6 -265.146845290 0.000000000 0.000003 5.385E-10 1 0.0000 7 -265.146845290 0.000000000 0.000001 1.603E-10 1 0.0000 8 -265.146845290 0.000000000 0.000000 3.320E-11 1 0.0000 9 -265.146845290 0.000000000 0.000000 7.315E-12 1 0.0000 10 -265.146845290 0.000000000 0.000000 1.178E-12 1 0.0000 11 -265.146845290 0.000000000 0.000000 5.925E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1468452901 AFTER 11 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 10.32 , TOTAL = 4158.4 SECONDS ( 69.3 MIN) WALL CLOCK TIME: STEP = 22.90 , TOTAL = 7968.0 SECONDS ( 132.8 MIN) CPU UTILIZATION: STEP = 45.06%, TOTAL = 52.19% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.09 , TOTAL = 4158.5 SECONDS ( 69.3 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 7968.3 SECONDS ( 132.8 MIN) CPU UTILIZATION: STEP = 31.18%, TOTAL = 52.19% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.13 , TOTAL = 4158.7 SECONDS ( 69.3 MIN) WALL CLOCK TIME: STEP = 0.32 , TOTAL = 7968.6 SECONDS ( 132.8 MIN) CPU UTILIZATION: STEP = 41.26%, TOTAL = 52.19% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.146780408 -265.146780408 0.000091 1.643E-08 1 0.0000 2 -265.146780425 -0.000000017 0.000028 4.007E-09 1 0.0000 3 -265.146780431 -0.000000006 0.000014 8.808E-09 1 0.0000 4 -265.146780435 -0.000000004 0.000008 2.141E-09 1 0.0000 5 -265.146780436 -0.000000001 0.000005 1.257E-09 1 0.0000 6 -265.146780436 0.000000000 0.000002 4.466E-10 1 0.0000 7 -265.146780436 0.000000000 0.000001 1.214E-10 1 0.0000 8 -265.146780436 0.000000000 0.000000 2.338E-11 1 0.0000 9 -265.146780436 0.000000000 0.000000 2.318E-12 1 0.0000 10 -265.146780436 0.000000000 0.000000 1.450E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1467804360 AFTER 10 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 11.16 , TOTAL = 4169.8 SECONDS ( 69.5 MIN) WALL CLOCK TIME: STEP = 19.28 , TOTAL = 7987.9 SECONDS ( 133.1 MIN) CPU UTILIZATION: STEP = 57.88%, TOTAL = 52.20% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.27 , TOTAL = 4170.1 SECONDS ( 69.5 MIN) WALL CLOCK TIME: STEP = 0.27 , TOTAL = 7988.1 SECONDS ( 133.1 MIN) CPU UTILIZATION: STEP = 98.35%, TOTAL = 52.20% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.30 , TOTAL = 4170.4 SECONDS ( 69.5 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 7988.4 SECONDS ( 133.1 MIN) CPU UTILIZATION: STEP = 104.15%, TOTAL = 52.21% Norm(a2) = 0.1664354382 Norm(b2) = 0.1318278451 Norm(a1) = 0.1514645842 Norm(b1) = 0.1207371690 Alpha(a2,b2) = 0.6455452337 Alpha(a1,b1) = 0.7348608606 Alpha(a1,a2) = 0.9915407779 Alpha(b1,b2) = 0.9942104241 Alpha(a1,b2) = 0.7124431089 Alpha(a2,b1) = 0.6613233834 Lambda 1 = 0.9779510997 Lambda 2 = 3.6978920767 Lambda sc = 3.6588544244 Lambda = 3.0000000000 DELTA ENERGY IS 0.011321300869 NSERCH= 73 ENERGY= -265.2049949 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 HYDROGEN 1.0 0.0034001 -0.0088827 0.0000000 2 OXYGEN 8.0 0.0193131 -0.1042235 0.0000000 3 CARBON 6.0 0.1150027 0.1065686 0.0000000 4 CARBON 6.0 -0.2218993 -0.0558816 0.0000000 5 CARBON 6.0 -0.1359891 0.0128223 0.0000000 6 OXYGEN 8.0 0.0718714 0.0844174 0.0000000 7 HYDROGEN 1.0 -0.0024761 0.0373919 0.0000000 8 HYDROGEN 1.0 0.0745284 -0.0782439 0.0000000 9 HYDROGEN 1.0 0.0762488 0.0060315 0.0000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 SYM.CRD. 2.5009964 -0.0019713 2 SYM.CRD. 0.1124492 -0.0172541 3 SYM.CRD. 0.5435867 0.0770719 4 SYM.CRD. -0.1532184 0.0380289 5 SYM.CRD. -3.2550768 0.0254559 6 SYM.CRD. -1.7032010 -0.1711595 7 SYM.CRD. 0.0000000 0.0000000 8 SYM.CRD. 0.0000000 0.0000000 9 SYM.CRD. -0.7778521 0.0273055 10 SYM.CRD. -0.1251997 0.0318089 11 SYM.CRD. 0.0000000 0.0000000 12 SYM.CRD. -0.5149642 0.1063695 13 SYM.CRD. 0.2121504 -0.0112111 14 SYM.CRD. 0.0954038 0.0766526 15 SYM.CRD. -0.2194729 -0.0045566 16 SYM.CRD. 0.1138686 0.1249136 17 SYM.CRD. 0.3388132 -0.0619772 18 SYM.CRD. 0.0000000 0.0000000 19 SYM.CRD. 0.8555892 -0.0336736 20 SYM.CRD. 0.0000000 0.0000000 21 SYM.CRD. 0.0000000 0.0000000 MAXIMUM GRADIENT = 0.1711595 RMS GRADIENT = 0.0606724 HESSIAN UPDATED USING THE BFGS FORMULA RADIUS OF STEP TAKEN= 0.10083 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00024110 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 5 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 6 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00485544 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.06721818 TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.19 , TOTAL = 4170.6 SECONDS ( 69.5 MIN) WALL CLOCK TIME: STEP = 0.19 , TOTAL = 7988.6 SECONDS ( 133.1 MIN) CPU UTILIZATION: STEP = 98.72%, TOTAL = 52.21% NSERCH= 74 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -1.0795883417 0.2068741242 0.0000000000 OXYGEN 8.0 0.4432480655 -0.5998761508 0.0000000000 CARBON 6.0 1.1039656202 -1.6555393081 0.0000000000 CARBON 6.0 0.4499684427 -2.8116498595 0.0000000000 CARBON 6.0 -1.9005468711 -1.2836957234 0.0000000000 OXYGEN 8.0 -2.0192209237 0.0679523637 0.0000000000 HYDROGEN 1.0 2.1827542532 -1.6361383453 0.0000000000 HYDROGEN 1.0 -2.7771245862 -1.9427137004 0.0000000000 HYDROGEN 1.0 0.5479096157 -3.8761910641 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -1.0795883417 0.2068741242 0.0000000000 OXYGEN 8.0 0.4432480655 -0.5998761508 0.0000000000 CARBON 6.0 1.1039656202 -1.6555393081 0.0000000000 CARBON 6.0 0.4499684427 -2.8116498595 0.0000000000 CARBON 6.0 -1.9005468711 -1.2836957234 0.0000000000 OXYGEN 8.0 -2.0192209237 0.0679523637 0.0000000000 HYDROGEN 1.0 2.1827542532 -1.6361383453 0.0000000000 HYDROGEN 1.0 -2.7771245862 -1.9427137004 0.0000000000 HYDROGEN 1.0 0.5479096157 -3.8761910641 0.0000000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 1 2 3.2566272 1.7233330 2 STRETCH 1 6 1.7949499 0.9498466 3 STRETCH 2 3 2.3534277 1.2453804 4 STRETCH 3 4 2.5100683 1.3282710 5 STRETCH 3 7 2.0389446 1.0789631 6 STRETCH 4 5 5.2978312 2.8034918 7 STRETCH 4 9 2.0201873 1.0690372 8 STRETCH 5 6 2.5640706 1.3568478 9 STRETCH 5 8 2.0724128 1.0966737 10 BEND 1 2 3 2.6172052 149.9548103 11 BEND 1 6 5 1.6300049 93.3924035 12 BEND 2 1 6 2.5076315 143.6767022 13 BEND 2 3 4 2.0675539 118.4621146 14 BEND 2 3 7 2.1120455 121.0112932 15 BEND 3 4 5 1.5091929 86.4703846 16 BEND 3 4 9 2.5350403 145.2471101 17 BEND 4 3 7 2.1035859 120.5265922 18 BEND 4 5 6 2.2347821 128.0435848 19 BEND 4 5 8 1.9205247 110.0379587 20 BEND 5 4 9 2.2389521 128.2825053 21 BEND 6 5 8 2.1278785 121.9184565 22 TORSION 1 2 3 4 0.0000000 0.0000000 23 TORSION 1 6 5 4 0.0000000 0.0000000 24 TORSION 2 1 6 5 0.0000000 0.0000000 25 TORSION 2 3 4 5 0.0000000 0.0000000 26 TORSION 3 2 1 6 0.0000000 0.0000000 27 TORSION 3 4 5 6 0.0000000 0.0000000 28 TORSION 7 3 4 9 0.0000000 0.0000000 29 TORSION 8 5 4 9 0.0000000 0.0000000 30 PLA.BEND 1 2 3 7 0.0000000 0.0000000 31 PLA.BEND 1 6 5 8 0.0000000 0.0000000 32 PLA.BEND 2 3 4 9 0.0000000 0.0000000 33 PLA.BEND 3 4 5 8 0.0000000 0.0000000 34 PLA.BEND 5 4 3 7 0.0000000 0.0000000 35 PLA.BEND 6 5 4 9 0.0000000 0.0000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ HYDROGEN OXYGEN CARBON CARBON 1 HYDROGEN 0.0000000 1.7233330 * 2.8699289 * 3.3839372 2 OXYGEN 1.7233330 * 0.0000000 1.2453804 * 2.2117839 * 3 CARBON 2.8699289 * 1.2453804 * 0.0000000 1.3282710 * 4 CARBON 3.3839372 2.2117839 * 1.3282710 * 0.0000000 5 CARBON 1.7016966 * 2.4415126 * 3.0274350 2.8034918 * 6 OXYGEN 0.9498466 * 2.5514209 * 3.5671722 3.7932842 7 HYDROGEN 3.7469420 2.0247768 * 1.0789631 * 2.0938897 * 8 HYDROGEN 2.7390431 * 3.4891278 3.8917002 3.3420322 9 HYDROGEN 4.3954716 3.2779862 2.2892122 * 1.0690372 * CARBON OXYGEN HYDROGEN HYDROGEN 1 HYDROGEN 1.7016966 * 0.9498466 * 3.7469420 2.7390431 * 2 OXYGEN 2.4415126 * 2.5514209 * 2.0247768 * 3.4891278 3 CARBON 3.0274350 3.5671722 1.0789631 * 3.8917002 4 CARBON 2.8034918 * 3.7932842 2.0938897 * 3.3420322 5 CARBON 0.0000000 1.3568478 * 4.0984831 1.0966737 * 6 OXYGEN 1.3568478 * 0.0000000 4.5343710 2.1487662 * 7 HYDROGEN 4.0984831 4.5343710 0.0000000 4.9693447 8 HYDROGEN 1.0966737 * 2.1487662 * 4.9693447 0.0000000 9 HYDROGEN 3.5659461 4.7059990 2.7731847 * 3.8463213 HYDROGEN 1 HYDROGEN 4.3954716 2 OXYGEN 3.2779862 3 CARBON 2.2892122 * 4 CARBON 1.0690372 * 5 CARBON 3.5659461 6 OXYGEN 4.7059990 7 HYDROGEN 2.7731847 * 8 HYDROGEN 3.8463213 9 HYDROGEN 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.21 , TOTAL = 4170.8 SECONDS ( 69.5 MIN) WALL CLOCK TIME: STEP = 0.21 , TOTAL = 7988.8 SECONDS ( 133.1 MIN) CPU UTILIZATION: STEP = 100.66%, TOTAL = 52.21% CONDITION NUMBER OF OVERLAP MATRIX IS: 3.01961592E+00 ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.46 , TOTAL = 4171.3 SECONDS ( 69.5 MIN) WALL CLOCK TIME: STEP = 0.46 , TOTAL = 7989.3 SECONDS ( 133.2 MIN) CPU UTILIZATION: STEP = 100.03%, TOTAL = 52.21% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.147726008 -265.147726008 0.008588 1.662E-04 1 0.0000 2 -265.148243826 -0.000517818 0.002349 6.605E-05 1 0.0000 3 -265.148305347 -0.000061521 0.000996 1.106E-05 1 0.0000 4 -265.148313237 -0.000007891 0.000644 1.903E-06 1 0.0000 5 -265.148315541 -0.000002304 0.000418 3.478E-06 1 0.0000 6 -265.148316408 -0.000000867 0.000117 1.404E-06 1 0.0000 7 -265.148316638 -0.000000230 0.000076 1.034E-06 1 0.0000 8 -265.148316736 -0.000000097 0.000041 1.545E-07 1 0.0000 9 -265.148316754 -0.000000019 0.000014 1.517E-08 1 0.0000 10 -265.148316757 -0.000000003 0.000009 1.698E-09 1 0.0000 11 -265.148316757 0.000000000 0.000003 2.303E-10 1 0.0000 12 -265.148316757 0.000000000 0.000001 5.605E-11 1 0.0000 13 -265.148316757 0.000000000 0.000000 6.220E-12 1 0.0000 14 -265.148316758 0.000000000 0.000000 9.124E-13 1 0.0000 15 -265.148316757 0.000000000 0.000000 2.550E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1483167575 AFTER 15 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 15.70 , TOTAL = 4186.9 SECONDS ( 69.8 MIN) WALL CLOCK TIME: STEP = 30.55 , TOTAL = 8019.8 SECONDS ( 133.7 MIN) CPU UTILIZATION: STEP = 51.39%, TOTAL = 52.21% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.28 , TOTAL = 4187.2 SECONDS ( 69.8 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 8020.1 SECONDS ( 133.7 MIN) CPU UTILIZATION: STEP = 97.71%, TOTAL = 52.21% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.27 , TOTAL = 4187.5 SECONDS ( 69.8 MIN) WALL CLOCK TIME: STEP = 0.26 , TOTAL = 8020.4 SECONDS ( 133.7 MIN) CPU UTILIZATION: STEP = 105.42%, TOTAL = 52.21% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.148390125 -265.148390125 0.000016 3.598E-09 1 0.0000 2 -265.148390127 -0.000000002 0.000007 9.319E-10 1 0.0000 3 -265.148390127 0.000000000 0.000002 3.345E-10 1 0.0000 4 -265.148390127 0.000000000 0.000002 6.003E-11 1 0.0000 5 -265.148390127 0.000000000 0.000001 2.067E-11 1 0.0000 6 -265.148390127 0.000000000 0.000000 6.442E-12 1 0.0000 7 -265.148390127 0.000000000 0.000000 1.207E-12 1 0.0000 8 -265.148390127 0.000000000 0.000000 1.193E-12 1 0.0000 9 -265.148390127 0.000000000 0.000000 5.967E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1483901271 AFTER 9 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 11.33 , TOTAL = 4198.8 SECONDS ( 70.0 MIN) WALL CLOCK TIME: STEP = 18.48 , TOTAL = 8038.9 SECONDS ( 134.0 MIN) CPU UTILIZATION: STEP = 61.31%, TOTAL = 52.23% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.15 , TOTAL = 4199.0 SECONDS ( 70.0 MIN) WALL CLOCK TIME: STEP = 0.31 , TOTAL = 8039.2 SECONDS ( 134.0 MIN) CPU UTILIZATION: STEP = 48.13%, TOTAL = 52.23% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.17 , TOTAL = 4199.1 SECONDS ( 70.0 MIN) WALL CLOCK TIME: STEP = 0.30 , TOTAL = 8039.5 SECONDS ( 134.0 MIN) CPU UTILIZATION: STEP = 56.66%, TOTAL = 52.23% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.148463389 -265.148463389 0.000016 3.550E-09 1 0.0000 2 -265.148463391 -0.000000002 0.000007 9.118E-10 1 0.0000 3 -265.148463391 0.000000000 0.000002 3.225E-10 1 0.0000 4 -265.148463391 0.000000000 0.000002 5.761E-11 1 0.0000 5 -265.148463391 0.000000000 0.000001 1.963E-11 1 0.0000 6 -265.148463391 0.000000000 0.000000 5.933E-12 1 0.0000 7 -265.148463391 0.000000000 0.000000 1.349E-12 1 0.0000 8 -265.148463391 0.000000000 0.000000 1.365E-12 1 0.0000 9 -265.148463391 0.000000000 0.000000 6.148E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1484633915 AFTER 9 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 13.61 , TOTAL = 4212.8 SECONDS ( 70.2 MIN) WALL CLOCK TIME: STEP = 22.17 , TOTAL = 8061.7 SECONDS ( 134.4 MIN) CPU UTILIZATION: STEP = 61.39%, TOTAL = 52.26% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.14 , TOTAL = 4212.9 SECONDS ( 70.2 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 8061.9 SECONDS ( 134.4 MIN) CPU UTILIZATION: STEP = 48.67%, TOTAL = 52.26% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.16 , TOTAL = 4213.1 SECONDS ( 70.2 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 8062.2 SECONDS ( 134.4 MIN) CPU UTILIZATION: STEP = 55.16%, TOTAL = 52.26% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.148251506 -265.148251506 0.000094 2.454E-08 1 0.0000 2 -265.148251533 -0.000000027 0.000025 9.178E-09 1 0.0000 3 -265.148251542 -0.000000009 0.000017 1.108E-08 1 0.0000 4 -265.148251546 -0.000000004 0.000008 1.330E-09 1 0.0000 5 -265.148251547 -0.000000001 0.000005 1.985E-09 1 0.0000 6 -265.148251547 0.000000000 0.000002 6.316E-10 1 0.0000 7 -265.148251547 0.000000000 0.000001 1.886E-10 1 0.0000 8 -265.148251547 0.000000000 0.000000 3.223E-11 1 0.0000 9 -265.148251547 0.000000000 0.000000 6.013E-12 1 0.0000 10 -265.148251547 0.000000000 0.000000 1.750E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1482515474 AFTER 10 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 10.61 , TOTAL = 4223.7 SECONDS ( 70.4 MIN) WALL CLOCK TIME: STEP = 19.75 , TOTAL = 8082.0 SECONDS ( 134.7 MIN) CPU UTILIZATION: STEP = 53.73%, TOTAL = 52.26% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.31 , TOTAL = 4224.0 SECONDS ( 70.4 MIN) WALL CLOCK TIME: STEP = 0.30 , TOTAL = 8082.3 SECONDS ( 134.7 MIN) CPU UTILIZATION: STEP = 102.50%, TOTAL = 52.26% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.26 , TOTAL = 4224.2 SECONDS ( 70.4 MIN) WALL CLOCK TIME: STEP = 0.26 , TOTAL = 8082.5 SECONDS ( 134.7 MIN) CPU UTILIZATION: STEP = 101.53%, TOTAL = 52.26% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.148186263 -265.148186263 0.000085 1.450E-08 1 0.0000 2 -265.148186278 -0.000000015 0.000025 3.504E-09 1 0.0000 3 -265.148186284 -0.000000006 0.000013 7.760E-09 1 0.0000 4 -265.148186287 -0.000000003 0.000007 1.984E-09 1 0.0000 5 -265.148186287 -0.000000001 0.000005 1.202E-09 1 0.0000 6 -265.148186288 0.000000000 0.000002 3.915E-10 1 0.0000 7 -265.148186288 0.000000000 0.000001 1.011E-10 1 0.0000 8 -265.148186288 0.000000000 0.000000 1.756E-11 1 0.0000 9 -265.148186288 0.000000000 0.000000 1.650E-12 1 0.0000 10 -265.148186288 0.000000000 0.000000 8.885E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1481862878 AFTER 10 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 10.06 , TOTAL = 4234.3 SECONDS ( 70.6 MIN) WALL CLOCK TIME: STEP = 19.25 , TOTAL = 8101.8 SECONDS ( 135.0 MIN) CPU UTILIZATION: STEP = 52.26%, TOTAL = 52.26% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.15 , TOTAL = 4234.4 SECONDS ( 70.6 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 8102.1 SECONDS ( 135.0 MIN) CPU UTILIZATION: STEP = 52.32%, TOTAL = 52.26% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.16 , TOTAL = 4234.6 SECONDS ( 70.6 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 8102.4 SECONDS ( 135.0 MIN) CPU UTILIZATION: STEP = 55.53%, TOTAL = 52.26% Norm(a2) = 0.1751799591 Norm(b2) = 0.1328996829 Norm(a1) = 0.1664354382 Norm(b1) = 0.1318278451 Alpha(a2,b2) = 0.7256971397 Alpha(a1,b1) = 0.6455452337 Alpha(a1,a2) = 0.9983295958 Alpha(b1,b2) = 0.9900170506 Alpha(a1,b2) = 0.7094099453 Alpha(a2,b1) = 0.6575711744 Lambda 1 = 1.1948059910 Lambda 2 = 3.2437483886 Lambda sc = 3.2208442220 Lambda = 3.0000000000 DELTA ENERGY IS 0.010983421035 NSERCH= 74 ENERGY= -265.2077711 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 HYDROGEN 1.0 -0.0038320 -0.0126538 0.0000000 2 OXYGEN 8.0 0.0227350 -0.0963772 0.0000000 3 CARBON 6.0 0.0998451 0.0997751 0.0000000 4 CARBON 6.0 -0.2006882 -0.0454978 0.0000000 5 CARBON 6.0 -0.1132893 -0.0054176 0.0000000 6 OXYGEN 8.0 0.0645223 0.0922808 0.0000000 7 HYDROGEN 1.0 -0.0022250 0.0327527 0.0000000 8 HYDROGEN 1.0 0.0659561 -0.0690860 0.0000000 9 HYDROGEN 1.0 0.0669761 0.0042238 0.0000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 SYM.CRD. 2.4745375 -0.0036311 2 SYM.CRD. 0.0978029 -0.0163644 3 SYM.CRD. 0.5354487 0.0695597 4 SYM.CRD. -0.1648166 0.0350159 5 SYM.CRD. -3.2612593 0.0244800 6 SYM.CRD. -1.7014766 -0.1583475 7 SYM.CRD. 0.0000000 0.0000000 8 SYM.CRD. 0.0000000 0.0000000 9 SYM.CRD. -0.7749899 0.0254363 10 SYM.CRD. -0.1130576 0.0239621 11 SYM.CRD. 0.0000000 0.0000000 12 SYM.CRD. -0.5253777 0.0934065 13 SYM.CRD. 0.2056534 -0.0068011 14 SYM.CRD. 0.1116108 0.0720398 15 SYM.CRD. -0.1970222 0.0076704 16 SYM.CRD. 0.0968788 0.1114383 17 SYM.CRD. 0.3312273 -0.0538833 18 SYM.CRD. 0.0000000 0.0000000 19 SYM.CRD. 0.8391265 -0.0334377 20 SYM.CRD. 0.0000000 0.0000000 21 SYM.CRD. 0.0000000 0.0000000 MAXIMUM GRADIENT = 0.1583475 RMS GRADIENT = 0.0550755 HESSIAN UPDATED USING THE BFGS FORMULA RADIUS OF STEP TAKEN= 0.11084 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00040783 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000006 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 5 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 6 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 7 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 8 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00328968 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.04277272 TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.15 , TOTAL = 4234.8 SECONDS ( 70.6 MIN) WALL CLOCK TIME: STEP = 0.32 , TOTAL = 8102.7 SECONDS ( 135.0 MIN) CPU UTILIZATION: STEP = 46.85%, TOTAL = 52.26% NSERCH= 75 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -1.1093325732 0.2375890185 0.0000000000 OXYGEN 8.0 0.4390143953 -0.6071635498 0.0000000000 CARBON 6.0 1.1049317514 -1.6647037984 0.0000000000 CARBON 6.0 0.4574140716 -2.8150963443 0.0000000000 CARBON 6.0 -1.8734979105 -1.2787938107 0.0000000000 OXYGEN 8.0 -2.0418266797 0.0806514629 0.0000000000 HYDROGEN 1.0 2.1840499669 -1.6412360211 0.0000000000 HYDROGEN 1.0 -2.7325416753 -1.9578166371 0.0000000000 HYDROGEN 1.0 0.5355115426 -3.8808024457 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -1.1093325732 0.2375890185 0.0000000000 OXYGEN 8.0 0.4390143953 -0.6071635498 0.0000000000 CARBON 6.0 1.1049317514 -1.6647037984 0.0000000000 CARBON 6.0 0.4574140716 -2.8150963443 0.0000000000 CARBON 6.0 -1.8734979105 -1.2787938107 0.0000000000 OXYGEN 8.0 -2.0418266797 0.0806514629 0.0000000000 HYDROGEN 1.0 2.1840499669 -1.6412360211 0.0000000000 HYDROGEN 1.0 -2.7325416753 -1.9578166371 0.0000000000 HYDROGEN 1.0 0.5355115426 -3.8808024457 0.0000000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 1 2 3.3330959 1.7637985 2 STRETCH 1 6 1.7869402 0.9456081 3 STRETCH 2 3 2.3616565 1.2497349 4 STRETCH 3 4 2.4946403 1.3201069 5 STRETCH 3 7 2.0397199 1.0793734 6 STRETCH 4 5 5.2754760 2.7916619 7 STRETCH 4 9 2.0192929 1.0685639 8 STRETCH 5 6 2.5885977 1.3698270 9 STRETCH 5 8 2.0692527 1.0950015 10 BEND 1 2 3 2.6322037 150.8141646 11 BEND 1 6 5 1.6143379 92.4947486 12 BEND 2 1 6 2.4754104 141.8305660 13 BEND 2 3 4 2.0669634 118.4282771 14 BEND 2 3 7 2.1110139 120.9521854 15 BEND 3 4 5 1.5007190 85.9848623 16 BEND 3 4 9 2.5557730 146.4350091 17 BEND 4 3 7 2.1052081 120.6195375 18 BEND 4 5 6 2.2767363 130.4473815 19 BEND 4 5 8 1.8899627 108.2868839 20 BEND 5 4 9 2.2266933 127.5801286 21 BEND 6 5 8 2.1164863 121.2657345 22 TORSION 1 2 3 4 0.0000000 0.0000000 23 TORSION 1 6 5 4 0.0000000 0.0000000 24 TORSION 2 1 6 5 0.0000000 0.0000000 25 TORSION 2 3 4 5 0.0000000 0.0000000 26 TORSION 3 2 1 6 0.0000000 0.0000000 27 TORSION 3 4 5 6 0.0000000 0.0000000 28 TORSION 7 3 4 9 0.0000000 0.0000009 29 TORSION 8 5 4 9 0.0000000 0.0000000 30 PLA.BEND 1 2 3 7 0.0000000 0.0000000 31 PLA.BEND 1 6 5 8 0.0000000 0.0000000 32 PLA.BEND 2 3 4 9 0.0000000 0.0000000 33 PLA.BEND 3 4 5 8 0.0000000 0.0000000 34 PLA.BEND 5 4 3 7 0.0000000 0.0000000 35 PLA.BEND 6 5 4 9 0.0000000 0.0000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ HYDROGEN OXYGEN CARBON CARBON 1 HYDROGEN 0.0000000 1.7637985 * 2.9191924 * 3.4312655 2 OXYGEN 1.7637985 * 0.0000000 1.2497349 * 2.2080095 * 3 CARBON 2.9191924 * 1.2497349 * 0.0000000 1.3201069 * 4 CARBON 3.4312655 2.2080095 * 1.3201069 * 0.0000000 5 CARBON 1.6980476 * 2.4080698 * 3.0033265 2.7916619 * 6 OXYGEN 0.9456081 * 2.5744246 * 3.5983821 3.8251222 7 HYDROGEN 3.7916160 2.0284119 * 1.0793734 * 2.0878744 * 8 HYDROGEN 2.7303139 * 3.4471773 3.8486514 3.3031419 9 HYDROGEN 4.4347109 3.2750608 2.2880849 * 1.0685639 * CARBON OXYGEN HYDROGEN HYDROGEN 1 HYDROGEN 1.6980476 * 0.9456081 * 3.7916160 2.7303139 * 2 OXYGEN 2.4080698 * 2.5744246 * 2.0284119 * 3.4471773 3 CARBON 3.0033265 3.5983821 1.0793734 * 3.8486514 4 CARBON 2.7916619 * 3.8251222 2.0878744 * 3.3031419 5 CARBON 0.0000000 1.3698270 * 4.0737034 1.0950015 * 6 OXYGEN 1.3698270 * 0.0000000 4.5632149 2.1523102 * 7 HYDROGEN 4.0737034 4.5632149 0.0000000 4.9267735 8 HYDROGEN 1.0950015 * 2.1523102 * 4.9267735 0.0000000 9 HYDROGEN 3.5459520 4.7260755 2.7808878 * 3.7918394 HYDROGEN 1 HYDROGEN 4.4347109 2 OXYGEN 3.2750608 3 CARBON 2.2880849 * 4 CARBON 1.0685639 * 5 CARBON 3.5459520 6 OXYGEN 4.7260755 7 HYDROGEN 2.7808878 * 8 HYDROGEN 3.7918394 9 HYDROGEN 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.12 , TOTAL = 4234.9 SECONDS ( 70.6 MIN) WALL CLOCK TIME: STEP = 0.22 , TOTAL = 8102.9 SECONDS ( 135.0 MIN) CPU UTILIZATION: STEP = 53.50%, TOTAL = 52.26% CONDITION NUMBER OF OVERLAP MATRIX IS: 3.04008174E+00 ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.28 , TOTAL = 4235.2 SECONDS ( 70.6 MIN) WALL CLOCK TIME: STEP = 0.55 , TOTAL = 8103.5 SECONDS ( 135.1 MIN) CPU UTILIZATION: STEP = 50.59%, TOTAL = 52.26% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.142733359 -265.142733359 0.011146 2.975E-04 1 0.0000 2 -265.143528523 -0.000795165 0.002695 1.455E-04 1 0.0000 3 -265.143631554 -0.000103031 0.001582 2.410E-05 1 0.0000 4 -265.143648851 -0.000017297 0.000587 5.307E-06 1 0.0000 5 -265.143652166 -0.000003315 0.000431 9.034E-06 1 0.0000 6 -265.143653218 -0.000001052 0.000124 3.461E-06 1 0.0000 7 -265.143653480 -0.000000262 0.000080 2.485E-06 1 0.0000 8 -265.143653610 -0.000000129 0.000066 4.762E-07 1 0.0000 9 -265.143653647 -0.000000037 0.000028 3.092E-08 1 0.0000 10 -265.143653653 -0.000000006 0.000010 1.269E-08 1 0.0000 11 -265.143653654 -0.000000001 0.000005 3.128E-09 1 0.0000 12 -265.143653654 0.000000000 0.000002 1.389E-09 1 0.0000 13 -265.143653654 0.000000000 0.000000 3.420E-10 1 0.0000 14 -265.143653654 0.000000000 0.000000 1.465E-10 1 0.0000 15 -265.143653654 0.000000000 0.000000 4.101E-11 1 0.0000 16 -265.143653654 0.000000000 0.000000 7.588E-12 1 0.0000 17 -265.143653654 0.000000000 0.000000 2.898E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1436536542 AFTER 17 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 19.55 , TOTAL = 4254.7 SECONDS ( 70.9 MIN) WALL CLOCK TIME: STEP = 32.59 , TOTAL = 8136.0 SECONDS ( 135.6 MIN) CPU UTILIZATION: STEP = 59.98%, TOTAL = 52.29% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.10 , TOTAL = 4254.8 SECONDS ( 70.9 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 8136.3 SECONDS ( 135.6 MIN) CPU UTILIZATION: STEP = 34.66%, TOTAL = 52.29% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.10 , TOTAL = 4254.9 SECONDS ( 70.9 MIN) WALL CLOCK TIME: STEP = 0.26 , TOTAL = 8136.6 SECONDS ( 135.6 MIN) CPU UTILIZATION: STEP = 39.04%, TOTAL = 52.29% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.143726403 -265.143726403 0.000016 3.501E-09 1 0.0000 2 -265.143726405 -0.000000002 0.000008 8.723E-10 1 0.0000 3 -265.143726405 0.000000000 0.000002 2.909E-10 1 0.0000 4 -265.143726405 0.000000000 0.000002 5.339E-11 1 0.0000 5 -265.143726405 0.000000000 0.000001 3.281E-11 1 0.0000 6 -265.143726405 0.000000000 0.000000 1.064E-11 1 0.0000 7 -265.143726405 0.000000000 0.000000 2.418E-12 1 0.0000 8 -265.143726405 0.000000000 0.000000 3.969E-13 1 0.0000 9 -265.143726405 0.000000000 0.000000 5.195E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1437264053 AFTER 9 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 7.47 , TOTAL = 4262.4 SECONDS ( 71.0 MIN) WALL CLOCK TIME: STEP = 17.32 , TOTAL = 8153.9 SECONDS ( 135.9 MIN) CPU UTILIZATION: STEP = 43.13%, TOTAL = 52.27% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.17 , TOTAL = 4262.6 SECONDS ( 71.0 MIN) WALL CLOCK TIME: STEP = 0.34 , TOTAL = 8154.3 SECONDS ( 135.9 MIN) CPU UTILIZATION: STEP = 50.21%, TOTAL = 52.27% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.14 , TOTAL = 4262.7 SECONDS ( 71.0 MIN) WALL CLOCK TIME: STEP = 0.25 , TOTAL = 8154.5 SECONDS ( 135.9 MIN) CPU UTILIZATION: STEP = 55.10%, TOTAL = 52.27% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.143799050 -265.143799050 0.000016 3.459E-09 1 0.0000 2 -265.143799052 -0.000000002 0.000008 8.546E-10 1 0.0000 3 -265.143799052 0.000000000 0.000002 2.810E-10 1 0.0000 4 -265.143799052 0.000000000 0.000002 5.154E-11 1 0.0000 5 -265.143799052 0.000000000 0.000001 3.167E-11 1 0.0000 6 -265.143799052 0.000000000 0.000000 9.983E-12 1 0.0000 7 -265.143799052 0.000000000 0.000000 2.172E-12 1 0.0000 8 -265.143799052 0.000000000 0.000000 5.243E-13 1 0.0000 9 -265.143799052 0.000000000 0.000000 6.070E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1437990520 AFTER 9 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 8.70 , TOTAL = 4271.4 SECONDS ( 71.2 MIN) WALL CLOCK TIME: STEP = 16.88 , TOTAL = 8171.4 SECONDS ( 136.2 MIN) CPU UTILIZATION: STEP = 51.54%, TOTAL = 52.27% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.12 , TOTAL = 4271.5 SECONDS ( 71.2 MIN) WALL CLOCK TIME: STEP = 0.35 , TOTAL = 8171.7 SECONDS ( 136.2 MIN) CPU UTILIZATION: STEP = 34.44%, TOTAL = 52.27% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.12 , TOTAL = 4271.6 SECONDS ( 71.2 MIN) WALL CLOCK TIME: STEP = 0.31 , TOTAL = 8172.0 SECONDS ( 136.2 MIN) CPU UTILIZATION: STEP = 38.21%, TOTAL = 52.27% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.143587078 -265.143587078 0.000092 2.306E-08 1 0.0000 2 -265.143587104 -0.000000026 0.000023 8.906E-09 1 0.0000 3 -265.143587112 -0.000000008 0.000017 1.112E-08 1 0.0000 4 -265.143587116 -0.000000004 0.000009 1.386E-09 1 0.0000 5 -265.143587117 -0.000000001 0.000006 2.047E-09 1 0.0000 6 -265.143587118 0.000000000 0.000002 7.625E-10 1 0.0000 7 -265.143587118 0.000000000 0.000001 2.533E-10 1 0.0000 8 -265.143587118 0.000000000 0.000000 4.643E-11 1 0.0000 9 -265.143587118 0.000000000 0.000000 9.232E-12 1 0.0000 10 -265.143587118 0.000000000 0.000000 1.360E-12 1 0.0000 11 -265.143587118 0.000000000 0.000000 1.638E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1435871176 AFTER 11 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 11.21 , TOTAL = 4282.8 SECONDS ( 71.4 MIN) WALL CLOCK TIME: STEP = 21.06 , TOTAL = 8193.1 SECONDS ( 136.6 MIN) CPU UTILIZATION: STEP = 53.22%, TOTAL = 52.27% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.10 , TOTAL = 4282.9 SECONDS ( 71.4 MIN) WALL CLOCK TIME: STEP = 0.31 , TOTAL = 8193.4 SECONDS ( 136.6 MIN) CPU UTILIZATION: STEP = 32.42%, TOTAL = 52.27% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.11 , TOTAL = 4283.1 SECONDS ( 71.4 MIN) WALL CLOCK TIME: STEP = 0.28 , TOTAL = 8193.7 SECONDS ( 136.6 MIN) CPU UTILIZATION: STEP = 38.71%, TOTAL = 52.27% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.143520506 -265.143520506 0.000088 1.481E-08 1 0.0000 2 -265.143520521 -0.000000016 0.000025 3.693E-09 1 0.0000 3 -265.143520527 -0.000000006 0.000014 8.316E-09 1 0.0000 4 -265.143520531 -0.000000003 0.000008 2.245E-09 1 0.0000 5 -265.143520531 -0.000000001 0.000005 1.475E-09 1 0.0000 6 -265.143520532 0.000000000 0.000002 5.492E-10 1 0.0000 7 -265.143520532 0.000000000 0.000001 1.460E-10 1 0.0000 8 -265.143520532 0.000000000 0.000001 2.522E-11 1 0.0000 9 -265.143520532 0.000000000 0.000000 3.402E-12 1 0.0000 10 -265.143520532 0.000000000 0.000000 2.032E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1435205318 AFTER 10 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 9.92 , TOTAL = 4293.0 SECONDS ( 71.5 MIN) WALL CLOCK TIME: STEP = 19.60 , TOTAL = 8213.3 SECONDS ( 136.9 MIN) CPU UTILIZATION: STEP = 50.61%, TOTAL = 52.27% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.29 , TOTAL = 4293.3 SECONDS ( 71.6 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 8213.6 SECONDS ( 136.9 MIN) CPU UTILIZATION: STEP = 100.85%, TOTAL = 52.27% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.28 , TOTAL = 4293.5 SECONDS ( 71.6 MIN) WALL CLOCK TIME: STEP = 0.28 , TOTAL = 8213.9 SECONDS ( 136.9 MIN) CPU UTILIZATION: STEP = 101.43%, TOTAL = 52.27% Norm(a2) = 0.1899775618 Norm(b2) = 0.1401248169 Norm(a1) = 0.1751799591 Norm(b1) = 0.1328996829 Alpha(a2,b2) = 0.7485525476 Alpha(a1,b1) = 0.7256971397 Alpha(a1,a2) = 0.9976054757 Alpha(b1,b2) = 0.9940965118 Alpha(a1,b2) = 0.7645211776 Alpha(a2,b1) = 0.7029781552 Lambda 1 = 1.0406798687 Lambda 2 = 2.8211923095 Lambda sc = 2.8287513281 Lambda = 2.8287513281 DELTA ENERGY IS 0.008390088030 NSERCH= 75 ENERGY= -265.2127963 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 HYDROGEN 1.0 -0.0078141 -0.0157662 0.0000000 2 OXYGEN 8.0 0.0184823 -0.0958694 0.0000000 3 CARBON 6.0 0.0965942 0.0901261 0.0000000 4 CARBON 6.0 -0.1923105 -0.0404797 0.0000000 5 CARBON 6.0 -0.1021795 -0.0089673 0.0000000 6 OXYGEN 8.0 0.0553244 0.1020640 0.0000000 7 HYDROGEN 1.0 -0.0017221 0.0324992 0.0000000 8 HYDROGEN 1.0 0.0689070 -0.0665815 0.0000000 9 HYDROGEN 1.0 0.0647184 0.0029747 0.0000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 SYM.CRD. 2.4562159 -0.0077157 2 SYM.CRD. 0.0823844 -0.0166386 3 SYM.CRD. 0.5311850 0.0670264 4 SYM.CRD. -0.1909292 0.0177410 5 SYM.CRD. -3.2778687 0.0242709 6 SYM.CRD. -1.7093688 -0.1611340 7 SYM.CRD. 0.0000000 0.0000000 8 SYM.CRD. 0.0000000 0.0000000 9 SYM.CRD. -0.7750274 0.0284811 10 SYM.CRD. -0.0933649 0.0222762 11 SYM.CRD. 0.0000000 0.0000000 12 SYM.CRD. -0.5518366 0.0866074 13 SYM.CRD. 0.1961707 -0.0043228 14 SYM.CRD. 0.1271151 0.0695208 15 SYM.CRD. -0.1814158 0.0075882 16 SYM.CRD. 0.0842085 0.1037465 17 SYM.CRD. 0.3297770 -0.0520865 18 SYM.CRD. 0.0000000 0.0000000 19 SYM.CRD. 0.8412370 -0.0326507 20 SYM.CRD. 0.0000000 0.0000000 21 SYM.CRD. 0.0000000 0.0000000 MAXIMUM GRADIENT = 0.1611340 RMS GRADIENT = 0.0534331 HESSIAN UPDATED USING THE BFGS FORMULA RADIUS OF STEP TAKEN= 0.10459 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00028923 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 5 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 6 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 7 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 8 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 9 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00621257 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.07667909 TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.32 , TOTAL = 4293.9 SECONDS ( 71.6 MIN) WALL CLOCK TIME: STEP = 0.32 , TOTAL = 8214.2 SECONDS ( 136.9 MIN) CPU UTILIZATION: STEP = 98.89%, TOTAL = 52.27% NSERCH= 76 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -1.1365236495 0.2672266759 0.0000000000 OXYGEN 8.0 0.4422106826 -0.6102239364 0.0000000000 CARBON 6.0 1.1080103677 -1.6728830908 0.0000000000 CARBON 6.0 0.4593607840 -2.8161077406 0.0000000000 CARBON 6.0 -1.8537557898 -1.2758840565 0.0000000000 OXYGEN 8.0 -2.0626344778 0.0878537692 0.0000000000 HYDROGEN 1.0 2.1876753577 -1.6521210837 0.0000000000 HYDROGEN 1.0 -2.7017759196 -1.9655213861 0.0000000000 HYDROGEN 1.0 0.5129170723 -3.8827995316 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -1.1365236495 0.2672266759 0.0000000000 OXYGEN 8.0 0.4422106826 -0.6102239364 0.0000000000 CARBON 6.0 1.1080103677 -1.6728830908 0.0000000000 CARBON 6.0 0.4593607840 -2.8161077406 0.0000000000 CARBON 6.0 -1.8537557898 -1.2758840565 0.0000000000 OXYGEN 8.0 -2.0626344778 0.0878537692 0.0000000000 HYDROGEN 1.0 2.1876753577 -1.6521210837 0.0000000000 HYDROGEN 1.0 -2.7017759196 -1.9655213861 0.0000000000 HYDROGEN 1.0 0.5129170723 -3.8827995316 0.0000000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 1 2 3.4132038 1.8061898 2 STRETCH 1 6 1.7826196 0.9433217 3 STRETCH 2 3 2.3697297 1.2540071 4 STRETCH 3 4 2.4839001 1.3144234 5 STRETCH 3 7 2.0406482 1.0798646 6 STRETCH 4 5 5.2515337 2.7789921 7 STRETCH 4 9 2.0182943 1.0680354 8 STRETCH 5 6 2.6071447 1.3796417 9 STRETCH 5 8 2.0655473 1.0930406 10 BEND 1 2 3 2.6377836 151.1338668 11 BEND 1 6 5 1.6101264 92.2534486 12 BEND 2 1 6 2.4429969 139.9734146 13 BEND 2 3 4 2.0657926 118.3611965 14 BEND 2 3 7 2.1112754 120.9671720 15 BEND 3 4 5 1.4994421 85.9117047 16 BEND 3 4 9 2.5753337 147.5557496 17 BEND 4 3 7 2.1061173 120.6716314 18 BEND 4 5 6 2.3102290 132.3663688 19 BEND 4 5 8 1.8713877 107.2226161 20 BEND 5 4 9 2.2084095 126.5325457 21 BEND 6 5 8 2.1015687 120.4110152 22 TORSION 1 2 3 4 0.0000000 0.0000000 23 TORSION 1 6 5 4 0.0000000 0.0000000 24 TORSION 2 1 6 5 0.0000000 0.0000000 25 TORSION 2 3 4 5 0.0000000 0.0000000 26 TORSION 3 2 1 6 0.0000000 0.0000000 27 TORSION 3 4 5 6 0.0000000 0.0000009 28 TORSION 7 3 4 9 0.0000000 0.0000009 29 TORSION 8 5 4 9 0.0000000 0.0000000 30 PLA.BEND 1 2 3 7 0.0000000 0.0000000 31 PLA.BEND 1 6 5 8 0.0000000 0.0000000 32 PLA.BEND 2 3 4 9 0.0000000 0.0000000 33 PLA.BEND 3 4 5 8 0.0000000 0.0000000 34 PLA.BEND 5 4 3 7 0.0000000 0.0000000 35 PLA.BEND 6 5 4 9 0.0000000 0.0000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ HYDROGEN OXYGEN CARBON CARBON 1 HYDROGEN 0.0000000 1.8061898 * 2.9668095 * 3.4718580 2 OXYGEN 1.8061898 * 0.0000000 1.2540071 * 2.2059505 * 3 CARBON 2.9668095 * 1.2540071 * 0.0000000 1.3144234 * 4 CARBON 3.4718580 2.2059505 * 1.3144234 * 0.0000000 5 CARBON 1.7016500 * 2.3905157 * 2.9882548 * 2.7789921 * 6 OXYGEN 0.9433217 * 2.6003003 * 3.6267317 3.8462258 7 HYDROGEN 3.8385147 2.0327805 * 1.0798646 * 2.0837313 * 8 HYDROGEN 2.7267524 * 3.4236651 3.8210089 3.2735733 9 HYDROGEN 4.4658003 3.2733393 2.2886386 * 1.0680354 * CARBON OXYGEN HYDROGEN HYDROGEN 1 HYDROGEN 1.7016500 * 0.9433217 * 3.8385147 2.7267524 * 2 OXYGEN 2.3905157 * 2.6003003 * 2.0327805 * 3.4236651 3 CARBON 2.9882548 * 3.6267317 1.0798646 * 3.8210089 4 CARBON 2.7789921 * 3.8462258 2.0837313 * 3.2735733 5 CARBON 0.0000000 1.3796417 * 4.0589063 1.0930406 * 6 OXYGEN 1.3796417 * 0.0000000 4.5926731 2.1505467 * 7 HYDROGEN 4.0589063 4.5926731 0.0000000 4.8994850 8 HYDROGEN 1.0930406 * 2.1505467 * 4.8994850 0.0000000 9 HYDROGEN 3.5209585 4.7328166 2.7893981 * 3.7430210 HYDROGEN 1 HYDROGEN 4.4658003 2 OXYGEN 3.2733393 3 CARBON 2.2886386 * 4 CARBON 1.0680354 * 5 CARBON 3.5209585 6 OXYGEN 4.7328166 7 HYDROGEN 2.7893981 * 8 HYDROGEN 3.7430210 9 HYDROGEN 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.21 , TOTAL = 4294.1 SECONDS ( 71.6 MIN) WALL CLOCK TIME: STEP = 0.21 , TOTAL = 8214.4 SECONDS ( 136.9 MIN) CPU UTILIZATION: STEP = 100.73%, TOTAL = 52.27% CONDITION NUMBER OF OVERLAP MATRIX IS: 3.05656946E+00 ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.50 , TOTAL = 4294.6 SECONDS ( 71.6 MIN) WALL CLOCK TIME: STEP = 0.49 , TOTAL = 8214.9 SECONDS ( 136.9 MIN) CPU UTILIZATION: STEP = 101.03%, TOTAL = 52.28% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.140679751 -265.140679751 0.008747 1.934E-04 1 0.0000 2 -265.141219405 -0.000539654 0.002475 9.233E-05 1 0.0000 3 -265.141289086 -0.000069681 0.001466 1.694E-05 1 0.0000 4 -265.141302671 -0.000013585 0.000657 4.668E-06 1 0.0000 5 -265.141305790 -0.000003119 0.000531 1.367E-05 1 0.0000 6 -265.141307510 -0.000001720 0.000143 4.538E-06 1 0.0000 7 -265.141307953 -0.000000443 0.000093 2.653E-06 1 0.0000 8 -265.141308141 -0.000000188 0.000053 1.380E-07 1 0.0000 9 -265.141308170 -0.000000029 0.000018 1.024E-08 1 0.0000 10 -265.141308174 -0.000000004 0.000009 2.979E-09 1 0.0000 11 -265.141308175 -0.000000001 0.000002 5.082E-10 1 0.0000 12 -265.141308175 0.000000000 0.000001 1.628E-10 1 0.0000 13 -265.141308175 0.000000000 0.000000 5.468E-11 1 0.0000 14 -265.141308175 0.000000000 0.000000 3.074E-11 1 0.0000 15 -265.141308175 0.000000000 0.000000 1.076E-11 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1413081748 AFTER 15 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 14.74 , TOTAL = 4309.3 SECONDS ( 71.8 MIN) WALL CLOCK TIME: STEP = 28.97 , TOTAL = 8243.9 SECONDS ( 137.4 MIN) CPU UTILIZATION: STEP = 50.87%, TOTAL = 52.27% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.29 , TOTAL = 4309.6 SECONDS ( 71.8 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 8244.2 SECONDS ( 137.4 MIN) CPU UTILIZATION: STEP = 100.16%, TOTAL = 52.27% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.27 , TOTAL = 4309.9 SECONDS ( 71.8 MIN) WALL CLOCK TIME: STEP = 0.26 , TOTAL = 8244.4 SECONDS ( 137.4 MIN) CPU UTILIZATION: STEP = 105.44%, TOTAL = 52.28% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.141380582 -265.141380582 0.000022 4.641E-09 1 0.0000 2 -265.141380585 -0.000000003 0.000009 1.883E-09 1 0.0000 3 -265.141380585 -0.000000001 0.000004 1.104E-09 1 0.0000 4 -265.141380586 0.000000000 0.000003 2.081E-10 1 0.0000 5 -265.141380586 0.000000000 0.000002 7.745E-11 1 0.0000 6 -265.141380586 0.000000000 0.000001 6.013E-11 1 0.0000 7 -265.141380586 0.000000000 0.000000 2.802E-11 1 0.0000 8 -265.141380586 0.000000000 0.000000 1.004E-11 1 0.0000 9 -265.141380586 0.000000000 0.000000 1.614E-12 1 0.0000 10 -265.141380586 0.000000000 0.000000 4.450E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1413805857 AFTER 10 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 11.63 , TOTAL = 4321.5 SECONDS ( 72.0 MIN) WALL CLOCK TIME: STEP = 19.08 , TOTAL = 8263.5 SECONDS ( 137.7 MIN) CPU UTILIZATION: STEP = 60.95%, TOTAL = 52.30% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.19 , TOTAL = 4321.7 SECONDS ( 72.0 MIN) WALL CLOCK TIME: STEP = 0.38 , TOTAL = 8263.9 SECONDS ( 137.7 MIN) CPU UTILIZATION: STEP = 50.31%, TOTAL = 52.30% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.16 , TOTAL = 4321.8 SECONDS ( 72.0 MIN) WALL CLOCK TIME: STEP = 0.27 , TOTAL = 8264.1 SECONDS ( 137.7 MIN) CPU UTILIZATION: STEP = 59.23%, TOTAL = 52.30% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.141452892 -265.141452892 0.000023 4.549E-09 1 0.0000 2 -265.141452895 -0.000000003 0.000009 1.850E-09 1 0.0000 3 -265.141452896 -0.000000001 0.000004 1.129E-09 1 0.0000 4 -265.141452896 0.000000000 0.000004 1.954E-10 1 0.0000 5 -265.141452896 0.000000000 0.000002 8.903E-11 1 0.0000 6 -265.141452896 0.000000000 0.000001 7.495E-11 1 0.0000 7 -265.141452896 0.000000000 0.000000 3.142E-11 1 0.0000 8 -265.141452896 0.000000000 0.000000 1.070E-11 1 0.0000 9 -265.141452896 0.000000000 0.000000 1.509E-12 1 0.0000 10 -265.141452896 0.000000000 0.000000 4.542E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1414528960 AFTER 10 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 11.22 , TOTAL = 4333.1 SECONDS ( 72.2 MIN) WALL CLOCK TIME: STEP = 19.82 , TOTAL = 8284.0 SECONDS ( 138.1 MIN) CPU UTILIZATION: STEP = 56.62%, TOTAL = 52.31% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.29 , TOTAL = 4333.4 SECONDS ( 72.2 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 8284.2 SECONDS ( 138.1 MIN) CPU UTILIZATION: STEP = 101.59%, TOTAL = 52.31% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.29 , TOTAL = 4333.6 SECONDS ( 72.2 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 8284.5 SECONDS ( 138.1 MIN) CPU UTILIZATION: STEP = 100.67%, TOTAL = 52.31% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.141240447 -265.141240447 0.000112 2.938E-08 1 0.0000 2 -265.141240480 -0.000000033 0.000027 1.169E-08 1 0.0000 3 -265.141240491 -0.000000011 0.000019 1.686E-08 1 0.0000 4 -265.141240497 -0.000000006 0.000011 2.067E-09 1 0.0000 5 -265.141240498 -0.000000001 0.000007 3.095E-09 1 0.0000 6 -265.141240499 -0.000000001 0.000002 1.218E-09 1 0.0000 7 -265.141240499 0.000000000 0.000001 4.102E-10 1 0.0000 8 -265.141240499 0.000000000 0.000000 7.799E-11 1 0.0000 9 -265.141240499 0.000000000 0.000000 1.848E-11 1 0.0000 10 -265.141240499 0.000000000 0.000000 4.003E-12 1 0.0000 11 -265.141240499 0.000000000 0.000000 2.531E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1412404989 AFTER 11 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 10.20 , TOTAL = 4343.8 SECONDS ( 72.4 MIN) WALL CLOCK TIME: STEP = 22.28 , TOTAL = 8306.8 SECONDS ( 138.4 MIN) CPU UTILIZATION: STEP = 45.79%, TOTAL = 52.29% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.30 , TOTAL = 4344.1 SECONDS ( 72.4 MIN) WALL CLOCK TIME: STEP = 0.31 , TOTAL = 8307.1 SECONDS ( 138.5 MIN) CPU UTILIZATION: STEP = 98.17%, TOTAL = 52.29% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.27 , TOTAL = 4344.4 SECONDS ( 72.4 MIN) WALL CLOCK TIME: STEP = 0.26 , TOTAL = 8307.4 SECONDS ( 138.5 MIN) CPU UTILIZATION: STEP = 105.85%, TOTAL = 52.30% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.141172737 -265.141172737 0.000069 1.009E-08 1 0.0000 2 -265.141172747 -0.000000010 0.000018 2.566E-09 1 0.0000 3 -265.141172751 -0.000000004 0.000011 5.843E-09 1 0.0000 4 -265.141172753 -0.000000002 0.000007 1.679E-09 1 0.0000 5 -265.141172754 -0.000000001 0.000004 1.176E-09 1 0.0000 6 -265.141172754 0.000000000 0.000002 3.488E-10 1 0.0000 7 -265.141172754 0.000000000 0.000001 1.013E-10 1 0.0000 8 -265.141172754 0.000000000 0.000000 1.852E-11 1 0.0000 9 -265.141172754 0.000000000 0.000000 3.346E-12 1 0.0000 10 -265.141172754 0.000000000 0.000000 1.788E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1411727539 AFTER 10 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 11.46 , TOTAL = 4355.9 SECONDS ( 72.6 MIN) WALL CLOCK TIME: STEP = 19.89 , TOTAL = 8327.3 SECONDS ( 138.8 MIN) CPU UTILIZATION: STEP = 57.62%, TOTAL = 52.31% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.17 , TOTAL = 4356.1 SECONDS ( 72.6 MIN) WALL CLOCK TIME: STEP = 0.32 , TOTAL = 8327.6 SECONDS ( 138.8 MIN) CPU UTILIZATION: STEP = 53.01%, TOTAL = 52.31% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.15 , TOTAL = 4356.2 SECONDS ( 72.6 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 8327.9 SECONDS ( 138.8 MIN) CPU UTILIZATION: STEP = 52.43%, TOTAL = 52.31% Norm(a2) = 0.1956323108 Norm(b2) = 0.1389792101 Norm(a1) = 0.1899775618 Norm(b1) = 0.1401248169 Alpha(a2,b2) = 0.8889629796 Alpha(a1,b1) = 0.7485525476 Alpha(a1,a2) = 0.9963098873 Alpha(b1,b2) = 0.9801748766 Alpha(a1,b2) = 0.8541011306 Alpha(a2,b1) = 0.7933382836 Lambda 1 = 1.7092478272 Lambda 2 = 2.4010609946 Lambda sc = 2.4374527101 Lambda = 2.4374527101 DELTA ENERGY IS 0.006427889160 NSERCH= 76 ENERGY= -265.2190417 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 HYDROGEN 1.0 -0.0095692 -0.0243554 0.0000000 2 OXYGEN 8.0 0.0147179 -0.0567388 0.0000000 3 CARBON 6.0 0.0500618 0.0449064 0.0000000 4 CARBON 6.0 -0.0968358 -0.0126367 0.0000000 5 CARBON 6.0 -0.0591473 -0.0156691 0.0000000 6 OXYGEN 8.0 0.0280667 0.0877140 0.0000000 7 HYDROGEN 1.0 -0.0019710 0.0175520 0.0000000 8 HYDROGEN 1.0 0.0396577 -0.0412261 0.0000000 9 HYDROGEN 1.0 0.0350191 0.0004536 0.0000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 SYM.CRD. 2.4402195 -0.0093233 2 SYM.CRD. 0.0672541 -0.0031764 3 SYM.CRD. 0.5289746 0.0472389 4 SYM.CRD. -0.2088565 0.0047582 5 SYM.CRD. -3.2957225 0.0167605 6 SYM.CRD. -1.7095404 -0.1082734 7 SYM.CRD. 0.0000000 0.0000000 8 SYM.CRD. 0.0000000 0.0000000 9 SYM.CRD. -0.7776361 0.0166685 10 SYM.CRD. -0.0725439 0.0017366 11 SYM.CRD. 0.0000000 0.0000000 12 SYM.CRD. -0.5782955 0.0430970 13 SYM.CRD. 0.1853160 0.0039154 14 SYM.CRD. 0.1434420 0.0382232 15 SYM.CRD. -0.1641628 0.0114218 16 SYM.CRD. 0.0738277 0.0579106 17 SYM.CRD. 0.3314687 -0.0184472 18 SYM.CRD. 0.0000000 0.0000000 19 SYM.CRD. 0.8419713 -0.0186858 20 SYM.CRD. 0.0000000 0.0000000 21 SYM.CRD. 0.0000000 0.0000000 MAXIMUM GRADIENT = 0.1082734 RMS GRADIENT = 0.0324722 HESSIAN UPDATED USING THE BFGS FORMULA RADIUS OF STEP TAKEN= 0.11602 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00038047 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 5 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 6 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 7 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 8 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 9 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 10 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 11 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 12 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 13 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 14 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 15 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 16 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 17 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 18 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 19 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 20 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.01010482 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.13177858 TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.38 , TOTAL = 4356.6 SECONDS ( 72.6 MIN) WALL CLOCK TIME: STEP = 0.79 , TOTAL = 8328.7 SECONDS ( 138.8 MIN) CPU UTILIZATION: STEP = 48.25%, TOTAL = 52.31% NSERCH= 77 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -1.1615882902 0.3044571114 0.0000000000 OXYGEN 8.0 0.4394638191 -0.6147474581 0.0000000000 CARBON 6.0 1.1100008013 -1.6780785464 0.0000000000 CARBON 6.0 0.4555332420 -2.8141855338 0.0000000000 CARBON 6.0 -1.8268620334 -1.2729247709 0.0000000000 OXYGEN 8.0 -2.0777485179 0.0906476653 0.0000000000 HYDROGEN 1.0 2.1893253678 -1.6572791962 0.0000000000 HYDROGEN 1.0 -2.6682678829 -1.9679508202 0.0000000000 HYDROGEN 1.0 0.4879438710 -3.8812537088 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -1.1615882902 0.3044571114 0.0000000000 OXYGEN 8.0 0.4394638191 -0.6147474581 0.0000000000 CARBON 6.0 1.1100008013 -1.6780785464 0.0000000000 CARBON 6.0 0.4555332420 -2.8141855338 0.0000000000 CARBON 6.0 -1.8268620334 -1.2729247709 0.0000000000 OXYGEN 8.0 -2.0777485179 0.0906476653 0.0000000000 HYDROGEN 1.0 2.1893253678 -1.6572791962 0.0000000000 HYDROGEN 1.0 -2.6682678829 -1.9679508202 0.0000000000 HYDROGEN 1.0 0.4879438710 -3.8812537088 0.0000000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 1 2 3.4887356 1.8461595 2 STRETCH 1 6 1.7778134 0.9407784 3 STRETCH 2 3 2.3755689 1.2570970 4 STRETCH 3 4 2.4776800 1.3111319 5 STRETCH 3 7 2.0400064 1.0795250 6 STRETCH 4 5 5.2044072 2.7540539 7 STRETCH 4 9 2.0173964 1.0675603 8 STRETCH 5 6 2.6200312 1.3864609 9 STRETCH 5 8 2.0623353 1.0913409 10 BEND 1 2 3 2.6545894 152.0967711 11 BEND 1 6 5 1.6181114 92.7109513 12 BEND 2 1 6 2.3911439 137.0024560 13 BEND 2 3 4 2.0563445 117.8198630 14 BEND 2 3 7 2.1141444 121.1315526 15 BEND 3 4 5 1.4994846 85.9141368 16 BEND 3 4 9 2.5885968 148.3156690 17 BEND 4 3 7 2.1126964 121.0485844 18 BEND 4 5 6 2.3466968 134.4558218 19 BEND 4 5 8 1.8572369 106.4118350 20 BEND 5 4 9 2.1951040 125.7701943 21 BEND 6 5 8 2.0792516 119.1323432 22 TORSION 1 2 3 4 0.0000000 0.0000000 23 TORSION 1 6 5 4 0.0000000 0.0000000 24 TORSION 2 1 6 5 0.0000000 0.0000000 25 TORSION 2 3 4 5 0.0000000 0.0000000 26 TORSION 3 2 1 6 0.0000000 0.0000000 27 TORSION 3 4 5 6 0.0000000 0.0000000 28 TORSION 7 3 4 9 0.0000000 0.0000009 29 TORSION 8 5 4 9 0.0000000 0.0000000 30 PLA.BEND 1 2 3 7 0.0000000 0.0000000 31 PLA.BEND 1 6 5 8 0.0000000 0.0000000 32 PLA.BEND 2 3 4 9 0.0000000 0.0000000 33 PLA.BEND 3 4 5 8 0.0000000 0.0000000 34 PLA.BEND 5 4 3 7 0.0000000 0.0000000 35 PLA.BEND 6 5 4 9 0.0000000 0.0000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ HYDROGEN OXYGEN CARBON CARBON 1 HYDROGEN 0.0000000 1.8461595 * 3.0150563 3.5129779 2 OXYGEN 1.8461595 * 0.0000000 1.2570970 * 2.1994968 * 3 CARBON 3.0150563 1.2570970 * 0.0000000 1.3111319 * 4 CARBON 3.5129779 2.1994968 * 1.3111319 * 0.0000000 5 CARBON 1.7119354 * 2.3599640 * 2.9646775 * 2.7540539 * 6 OXYGEN 0.9407784 * 2.6141806 * 3.6455642 3.8542927 7 HYDROGEN 3.8829154 2.0368819 * 1.0795250 * 2.0843386 * 8 HYDROGEN 2.7265218 * 3.3895657 3.7893720 3.2363941 9 HYDROGEN 4.4990145 3.2668660 2.2893090 * 1.0675603 * CARBON OXYGEN HYDROGEN HYDROGEN 1 HYDROGEN 1.7119354 * 0.9407784 * 3.8829154 2.7265218 * 2 OXYGEN 2.3599640 * 2.6141806 * 2.0368819 * 3.3895657 3 CARBON 2.9646775 * 3.6455642 1.0795250 * 3.7893720 4 CARBON 2.7540539 * 3.8542927 2.0843386 * 3.2363941 5 CARBON 0.0000000 1.3864609 * 4.0345371 1.0913409 * 6 OXYGEN 1.3864609 * 0.0000000 4.6112003 2.1416211 * 7 HYDROGEN 4.0345371 4.6112003 0.0000000 4.8675178 8 HYDROGEN 1.0913409 * 2.1416211 * 4.8675178 0.0000000 9 HYDROGEN 3.4873638 4.7285069 2.8001360 * 3.6908536 HYDROGEN 1 HYDROGEN 4.4990145 2 OXYGEN 3.2668660 3 CARBON 2.2893090 * 4 CARBON 1.0675603 * 5 CARBON 3.4873638 6 OXYGEN 4.7285069 7 HYDROGEN 2.8001360 * 8 HYDROGEN 3.6908536 9 HYDROGEN 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.11 , TOTAL = 4356.7 SECONDS ( 72.6 MIN) WALL CLOCK TIME: STEP = 0.21 , TOTAL = 8328.9 SECONDS ( 138.8 MIN) CPU UTILIZATION: STEP = 52.77%, TOTAL = 52.31% CONDITION NUMBER OF OVERLAP MATRIX IS: 3.06960080E+00 ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.25 , TOTAL = 4356.9 SECONDS ( 72.6 MIN) WALL CLOCK TIME: STEP = 0.49 , TOTAL = 8329.4 SECONDS ( 138.8 MIN) CPU UTILIZATION: STEP = 51.35%, TOTAL = 52.31% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.140343101 -265.140343101 0.008576 1.925E-04 1 0.0000 2 -265.140928977 -0.000585876 0.002394 7.732E-05 1 0.0000 3 -265.140994628 -0.000065652 0.001139 1.141E-05 1 0.0000 4 -265.141005413 -0.000010784 0.000416 1.519E-06 1 0.0000 5 -265.141007000 -0.000001587 0.000257 1.652E-06 1 0.0000 6 -265.141007313 -0.000000312 0.000069 1.134E-06 1 0.0000 7 -265.141007397 -0.000000085 0.000045 6.113E-07 1 0.0000 8 -265.141007428 -0.000000030 0.000031 5.230E-07 1 0.0000 9 -265.141007444 -0.000000016 0.000021 4.453E-08 1 0.0000 10 -265.141007448 -0.000000004 0.000008 2.495E-09 1 0.0000 11 -265.141007448 -0.000000001 0.000003 2.402E-09 1 0.0000 12 -265.141007448 0.000000000 0.000001 8.050E-10 1 0.0000 13 -265.141007448 0.000000000 0.000000 2.523E-10 1 0.0000 14 -265.141007448 0.000000000 0.000000 1.203E-10 1 0.0000 15 -265.141007448 0.000000000 0.000000 4.592E-11 1 0.0000 16 -265.141007448 0.000000000 0.000000 8.198E-12 1 0.0000 17 -265.141007448 0.000000000 0.000000 5.507E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1410074485 AFTER 17 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 17.55 , TOTAL = 4374.5 SECONDS ( 72.9 MIN) WALL CLOCK TIME: STEP = 32.51 , TOTAL = 8361.9 SECONDS ( 139.4 MIN) CPU UTILIZATION: STEP = 53.99%, TOTAL = 52.31% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.29 , TOTAL = 4374.8 SECONDS ( 72.9 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 8362.1 SECONDS ( 139.4 MIN) CPU UTILIZATION: STEP = 101.23%, TOTAL = 52.32% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.26 , TOTAL = 4375.0 SECONDS ( 72.9 MIN) WALL CLOCK TIME: STEP = 0.26 , TOTAL = 8362.4 SECONDS ( 139.4 MIN) CPU UTILIZATION: STEP = 101.53%, TOTAL = 52.32% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.141079142 -265.141079142 0.000016 4.173E-09 1 0.0000 2 -265.141079144 -0.000000002 0.000009 1.529E-09 1 0.0000 3 -265.141079145 -0.000000001 0.000003 7.219E-10 1 0.0000 4 -265.141079145 0.000000000 0.000003 1.589E-10 1 0.0000 5 -265.141079145 0.000000000 0.000001 5.432E-11 1 0.0000 6 -265.141079145 0.000000000 0.000001 3.056E-11 1 0.0000 7 -265.141079145 0.000000000 0.000000 1.813E-11 1 0.0000 8 -265.141079145 0.000000000 0.000000 8.873E-12 1 0.0000 9 -265.141079145 0.000000000 0.000000 1.826E-12 1 0.0000 10 -265.141079145 0.000000000 0.000000 4.079E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1410791449 AFTER 10 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 10.28 , TOTAL = 4385.3 SECONDS ( 73.1 MIN) WALL CLOCK TIME: STEP = 20.29 , TOTAL = 8382.7 SECONDS ( 139.7 MIN) CPU UTILIZATION: STEP = 50.65%, TOTAL = 52.31% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.14 , TOTAL = 4385.5 SECONDS ( 73.1 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 8383.0 SECONDS ( 139.7 MIN) CPU UTILIZATION: STEP = 48.34%, TOTAL = 52.31% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.21 , TOTAL = 4385.7 SECONDS ( 73.1 MIN) WALL CLOCK TIME: STEP = 0.28 , TOTAL = 8383.3 SECONDS ( 139.7 MIN) CPU UTILIZATION: STEP = 76.35%, TOTAL = 52.31% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.141150737 -265.141150737 0.000017 4.159E-09 1 0.0000 2 -265.141150740 -0.000000002 0.000009 1.559E-09 1 0.0000 3 -265.141150740 -0.000000001 0.000003 7.867E-10 1 0.0000 4 -265.141150740 0.000000000 0.000004 1.642E-10 1 0.0000 5 -265.141150740 0.000000000 0.000001 6.025E-11 1 0.0000 6 -265.141150740 0.000000000 0.000001 3.974E-11 1 0.0000 7 -265.141150740 0.000000000 0.000000 2.222E-11 1 0.0000 8 -265.141150740 0.000000000 0.000000 1.024E-11 1 0.0000 9 -265.141150740 0.000000000 0.000000 1.839E-12 1 0.0000 10 -265.141150740 0.000000000 0.000000 4.428E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1411507403 AFTER 10 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 9.69 , TOTAL = 4395.4 SECONDS ( 73.3 MIN) WALL CLOCK TIME: STEP = 18.94 , TOTAL = 8402.2 SECONDS ( 140.0 MIN) CPU UTILIZATION: STEP = 51.17%, TOTAL = 52.31% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.11 , TOTAL = 4395.5 SECONDS ( 73.3 MIN) WALL CLOCK TIME: STEP = 0.31 , TOTAL = 8402.5 SECONDS ( 140.0 MIN) CPU UTILIZATION: STEP = 35.09%, TOTAL = 52.31% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.11 , TOTAL = 4395.6 SECONDS ( 73.3 MIN) WALL CLOCK TIME: STEP = 0.30 , TOTAL = 8402.8 SECONDS ( 140.0 MIN) CPU UTILIZATION: STEP = 37.15%, TOTAL = 52.31% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.140939434 -265.140939434 0.000105 2.669E-08 1 0.0000 2 -265.140939464 -0.000000030 0.000027 1.088E-08 1 0.0000 3 -265.140939474 -0.000000010 0.000018 1.553E-08 1 0.0000 4 -265.140939479 -0.000000005 0.000012 1.970E-09 1 0.0000 5 -265.140939481 -0.000000001 0.000008 3.028E-09 1 0.0000 6 -265.140939481 -0.000000001 0.000002 1.331E-09 1 0.0000 7 -265.140939481 0.000000000 0.000002 4.686E-10 1 0.0000 8 -265.140939481 0.000000000 0.000001 8.773E-11 1 0.0000 9 -265.140939481 0.000000000 0.000000 1.112E-11 1 0.0000 10 -265.140939481 0.000000000 0.000000 6.399E-12 1 0.0000 11 -265.140939481 0.000000000 0.000000 7.034E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1409394813 AFTER 11 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 11.78 , TOTAL = 4407.4 SECONDS ( 73.5 MIN) WALL CLOCK TIME: STEP = 21.26 , TOTAL = 8424.1 SECONDS ( 140.4 MIN) CPU UTILIZATION: STEP = 55.41%, TOTAL = 52.32% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.35 , TOTAL = 4407.7 SECONDS ( 73.5 MIN) WALL CLOCK TIME: STEP = 0.35 , TOTAL = 8424.4 SECONDS ( 140.4 MIN) CPU UTILIZATION: STEP = 100.13%, TOTAL = 52.32% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.30 , TOTAL = 4408.0 SECONDS ( 73.5 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 8424.7 SECONDS ( 140.4 MIN) CPU UTILIZATION: STEP = 102.01%, TOTAL = 52.32% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.140871430 -265.140871430 0.000075 1.136E-08 1 0.0000 2 -265.140871442 -0.000000012 0.000019 2.961E-09 1 0.0000 3 -265.140871446 -0.000000004 0.000012 7.074E-09 1 0.0000 4 -265.140871449 -0.000000003 0.000007 2.007E-09 1 0.0000 5 -265.140871450 -0.000000001 0.000005 1.551E-09 1 0.0000 6 -265.140871450 0.000000000 0.000002 5.070E-10 1 0.0000 7 -265.140871450 0.000000000 0.000001 1.464E-10 1 0.0000 8 -265.140871450 0.000000000 0.000000 2.525E-11 1 0.0000 9 -265.140871450 0.000000000 0.000000 4.803E-12 1 0.0000 10 -265.140871450 0.000000000 0.000000 2.865E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1408714501 AFTER 10 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 8.55 , TOTAL = 4416.6 SECONDS ( 73.6 MIN) WALL CLOCK TIME: STEP = 18.72 , TOTAL = 8443.4 SECONDS ( 140.7 MIN) CPU UTILIZATION: STEP = 45.66%, TOTAL = 52.31% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.10 , TOTAL = 4416.7 SECONDS ( 73.6 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 8443.7 SECONDS ( 140.7 MIN) CPU UTILIZATION: STEP = 34.52%, TOTAL = 52.31% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.10 , TOTAL = 4416.8 SECONDS ( 73.6 MIN) WALL CLOCK TIME: STEP = 0.25 , TOTAL = 8444.0 SECONDS ( 140.7 MIN) CPU UTILIZATION: STEP = 39.98%, TOTAL = 52.31% Norm(a2) = 0.2050844315 Norm(b2) = 0.1439490278 Norm(a1) = 0.1956323108 Norm(b1) = 0.1389792101 Alpha(a2,b2) = 0.8653946674 Alpha(a1,b1) = 0.8889629796 Alpha(a1,a2) = 0.9987323719 Alpha(b1,b2) = 0.9987337376 Alpha(a1,b2) = 0.8850374199 Alpha(a2,b1) = 0.8683551245 Lambda 1 = 1.3396051700 Lambda 2 = 2.5024244257 Lambda sc = 2.4937035202 Lambda = 2.4937035202 DELTA ENERGY IS 0.005084263356 NSERCH= 77 ENERGY= -265.2214494 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 HYDROGEN 1.0 -0.0117252 -0.0225301 0.0000000 2 OXYGEN 8.0 0.0166497 -0.0688074 0.0000000 3 CARBON 6.0 0.0599798 0.0556031 0.0000000 4 CARBON 6.0 -0.1200874 -0.0168714 0.0000000 5 CARBON 6.0 -0.0613035 -0.0204572 0.0000000 6 OXYGEN 8.0 0.0282203 0.0969283 0.0000000 7 HYDROGEN 1.0 -0.0014569 0.0209126 0.0000000 8 HYDROGEN 1.0 0.0486548 -0.0448230 0.0000000 9 HYDROGEN 1.0 0.0410684 0.0000451 0.0000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 SYM.CRD. 2.4227883 -0.0107604 2 SYM.CRD. 0.0499870 -0.0082406 3 SYM.CRD. 0.5221222 0.0508719 4 SYM.CRD. -0.2266018 0.0012617 5 SYM.CRD. -3.3127441 0.0186106 6 SYM.CRD. -1.7022984 -0.1217087 7 SYM.CRD. 0.0000000 0.0000000 8 SYM.CRD. 0.0000000 0.0000000 9 SYM.CRD. -0.7711149 0.0202088 10 SYM.CRD. -0.0460850 0.0077279 11 SYM.CRD. 0.0000000 0.0000000 12 SYM.CRD. -0.6031670 0.0510854 13 SYM.CRD. 0.1673697 0.0029989 14 SYM.CRD. 0.1599243 0.0461647 15 SYM.CRD. -0.1458407 0.0147494 16 SYM.CRD. 0.0664153 0.0672056 17 SYM.CRD. 0.3254254 -0.0273587 18 SYM.CRD. 0.0000000 0.0000000 19 SYM.CRD. 0.8329592 -0.0230111 20 SYM.CRD. 0.0000000 0.0000000 21 SYM.CRD. 0.0000000 0.0000000 MAXIMUM GRADIENT = 0.1217087 RMS GRADIENT = 0.0372653 HESSIAN UPDATED USING THE BFGS FORMULA RADIUS OF STEP TAKEN= 0.11193 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00037581 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 5 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 6 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 7 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 8 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 9 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 10 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 11 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.01168480 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.15775520 TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.14 , TOTAL = 4416.9 SECONDS ( 73.6 MIN) WALL CLOCK TIME: STEP = 0.41 , TOTAL = 8444.4 SECONDS ( 140.7 MIN) CPU UTILIZATION: STEP = 34.02%, TOTAL = 52.31% NSERCH= 78 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -1.1842258683 0.3403403563 0.0000000000 OXYGEN 8.0 0.4395966353 -0.6160958062 0.0000000000 CARBON 6.0 1.1124535883 -1.6818339245 0.0000000000 CARBON 6.0 0.4478796938 -2.8115291433 0.0000000000 CARBON 6.0 -1.8041334123 -1.2709600005 0.0000000000 OXYGEN 8.0 -2.0893831355 0.0891985275 0.0000000000 HYDROGEN 1.0 2.1916056288 -1.6630267032 0.0000000000 HYDROGEN 1.0 -2.6437931967 -1.9665048679 0.0000000000 HYDROGEN 1.0 0.4576671560 -3.8787460055 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -1.1842258683 0.3403403563 0.0000000000 OXYGEN 8.0 0.4395966353 -0.6160958062 0.0000000000 CARBON 6.0 1.1124535883 -1.6818339245 0.0000000000 CARBON 6.0 0.4478796938 -2.8115291433 0.0000000000 CARBON 6.0 -1.8041334123 -1.2709600005 0.0000000000 OXYGEN 8.0 -2.0893831355 0.0891985275 0.0000000000 HYDROGEN 1.0 2.1916056288 -1.6630267032 0.0000000000 HYDROGEN 1.0 -2.6437931967 -1.9665048679 0.0000000000 HYDROGEN 1.0 0.4576671560 -3.8787460055 0.0000000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 1 2 3.5613036 1.8845609 2 STRETCH 1 6 1.7751176 0.9393518 3 STRETCH 2 3 2.3817552 1.2603707 4 STRETCH 3 4 2.4768172 1.3106753 5 STRETCH 3 7 2.0396113 1.0793159 6 STRETCH 4 5 5.1561880 2.7285374 7 STRETCH 4 9 2.0168322 1.0672617 8 STRETCH 5 6 2.6262423 1.3897477 9 STRETCH 5 8 2.0604177 1.0903262 10 BEND 1 2 3 2.6662452 152.7645973 11 BEND 1 6 5 1.6347229 93.6627208 12 BEND 2 1 6 2.3386499 133.9947676 13 BEND 2 3 4 2.0466828 117.2662842 14 BEND 2 3 7 2.1165250 121.2679518 15 BEND 3 4 5 1.5025866 86.0918682 16 BEND 3 4 9 2.6006667 149.0072273 17 BEND 4 3 7 2.1199775 121.4657640 18 BEND 4 5 6 2.3774834 136.2197619 19 BEND 4 5 8 1.8498287 105.9873762 20 BEND 5 4 9 2.1799320 124.9009045 21 BEND 6 5 8 2.0558733 117.7928618 22 TORSION 1 2 3 4 0.0000000 0.0000000 23 TORSION 1 6 5 4 0.0000000 0.0000000 24 TORSION 2 1 6 5 0.0000000 0.0000000 25 TORSION 2 3 4 5 0.0000000 0.0000009 26 TORSION 3 2 1 6 0.0000000 0.0000000 27 TORSION 3 4 5 6 0.0000000 0.0000000 28 TORSION 7 3 4 9 0.0000000 0.0000000 29 TORSION 8 5 4 9 0.0000000 0.0000000 30 PLA.BEND 1 2 3 7 0.0000000 0.0000000 31 PLA.BEND 1 6 5 8 0.0000000 0.0000000 32 PLA.BEND 2 3 4 9 0.0000000 0.0000000 33 PLA.BEND 3 4 5 8 0.0000000 0.0000000 34 PLA.BEND 5 4 3 7 0.0000000 0.0000000 35 PLA.BEND 6 5 4 9 0.0000000 0.0000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ HYDROGEN OXYGEN CARBON CARBON 1 HYDROGEN 0.0000000 1.8845609 * 3.0600532 3.5493732 2 OXYGEN 1.8845609 * 0.0000000 1.2603707 * 2.1954490 * 3 CARBON 3.0600532 1.2603707 * 0.0000000 1.3106753 * 4 CARBON 3.5493732 2.1954490 * 1.3106753 * 0.0000000 5 CARBON 1.7264340 * 2.3373429 * 2.9453857 * 2.7285374 * 6 OXYGEN 0.9393518 * 2.6254864 * 3.6590046 3.8538194 7 HYDROGEN 3.9255214 2.0409801 * 1.0793159 * 2.0879746 * 8 HYDROGEN 2.7298117 * 3.3661399 3.7670184 3.2050752 9 HYDROGEN 4.5273063 3.2627002 2.2924153 * 1.0672617 * CARBON OXYGEN HYDROGEN HYDROGEN 1 HYDROGEN 1.7264340 * 0.9393518 * 3.9255214 2.7298117 * 2 OXYGEN 2.3373429 * 2.6254864 * 2.0409801 * 3.3661399 3 CARBON 2.9453857 * 3.6590046 1.0793159 * 3.7670184 4 CARBON 2.7285374 * 3.8538194 2.0879746 * 3.2050752 5 CARBON 0.0000000 1.3897477 * 4.0149280 1.0903262 * 6 OXYGEN 1.3897477 * 0.0000000 4.6257062 2.1291517 * 7 HYDROGEN 4.0149280 4.6257062 0.0000000 4.8449129 8 HYDROGEN 1.0903262 * 2.1291517 * 4.8449129 0.0000000 9 HYDROGEN 3.4519979 4.7150874 2.8135306 * 3.6435865 HYDROGEN 1 HYDROGEN 4.5273063 2 OXYGEN 3.2627002 3 CARBON 2.2924153 * 4 CARBON 1.0672617 * 5 CARBON 3.4519979 6 OXYGEN 4.7150874 7 HYDROGEN 2.8135306 * 8 HYDROGEN 3.6435865 9 HYDROGEN 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.07 , TOTAL = 4417.0 SECONDS ( 73.6 MIN) WALL CLOCK TIME: STEP = 0.21 , TOTAL = 8444.6 SECONDS ( 140.7 MIN) CPU UTILIZATION: STEP = 33.57%, TOTAL = 52.31% CONDITION NUMBER OF OVERLAP MATRIX IS: 3.07778164E+00 ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.15 , TOTAL = 4417.1 SECONDS ( 73.6 MIN) WALL CLOCK TIME: STEP = 0.46 , TOTAL = 8445.1 SECONDS ( 140.8 MIN) CPU UTILIZATION: STEP = 32.62%, TOTAL = 52.30% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.142224549 -265.142224549 0.007524 1.466E-04 1 0.0000 2 -265.142703310 -0.000478761 0.001984 5.565E-05 1 0.0000 3 -265.142754916 -0.000051606 0.001030 7.810E-06 1 0.0000 4 -265.142762381 -0.000007464 0.000411 8.040E-07 1 0.0000 5 -265.142763607 -0.000001227 0.000227 6.347E-07 1 0.0000 6 -265.142763821 -0.000000214 0.000074 6.557E-07 1 0.0000 7 -265.142763903 -0.000000082 0.000051 3.715E-07 1 0.0000 8 -265.142763935 -0.000000032 0.000034 2.931E-07 1 0.0000 9 -265.142763951 -0.000000016 0.000016 2.333E-08 1 0.0000 10 -265.142763954 -0.000000003 0.000007 9.468E-10 1 0.0000 11 -265.142763954 0.000000000 0.000002 6.033E-10 1 0.0000 12 -265.142763954 0.000000000 0.000001 1.555E-10 1 0.0000 13 -265.142763955 0.000000000 0.000000 4.697E-11 1 0.0000 14 -265.142763955 0.000000000 0.000000 2.458E-11 1 0.0000 15 -265.142763955 0.000000000 0.000000 1.183E-11 1 0.0000 16 -265.142763955 0.000000000 0.000000 3.748E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1427639545 AFTER 16 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 16.59 , TOTAL = 4433.7 SECONDS ( 73.9 MIN) WALL CLOCK TIME: STEP = 30.61 , TOTAL = 8475.7 SECONDS ( 141.3 MIN) CPU UTILIZATION: STEP = 54.20%, TOTAL = 52.31% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.14 , TOTAL = 4433.8 SECONDS ( 73.9 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 8475.9 SECONDS ( 141.3 MIN) CPU UTILIZATION: STEP = 49.02%, TOTAL = 52.31% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.17 , TOTAL = 4434.0 SECONDS ( 73.9 MIN) WALL CLOCK TIME: STEP = 0.30 , TOTAL = 8476.2 SECONDS ( 141.3 MIN) CPU UTILIZATION: STEP = 56.44%, TOTAL = 52.31% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.142835044 -265.142835044 0.000020 4.603E-09 1 0.0000 2 -265.142835047 -0.000000003 0.000009 1.818E-09 1 0.0000 3 -265.142835047 -0.000000001 0.000004 9.890E-10 1 0.0000 4 -265.142835047 0.000000000 0.000004 1.931E-10 1 0.0000 5 -265.142835048 0.000000000 0.000002 7.274E-11 1 0.0000 6 -265.142835048 0.000000000 0.000001 5.954E-11 1 0.0000 7 -265.142835048 0.000000000 0.000000 3.013E-11 1 0.0000 8 -265.142835048 0.000000000 0.000000 1.289E-11 1 0.0000 9 -265.142835048 0.000000000 0.000000 2.018E-12 1 0.0000 10 -265.142835048 0.000000000 0.000000 5.497E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1428350476 AFTER 10 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 10.23 , TOTAL = 4444.3 SECONDS ( 74.1 MIN) WALL CLOCK TIME: STEP = 19.24 , TOTAL = 8495.5 SECONDS ( 141.6 MIN) CPU UTILIZATION: STEP = 53.17%, TOTAL = 52.31% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.15 , TOTAL = 4444.4 SECONDS ( 74.1 MIN) WALL CLOCK TIME: STEP = 0.30 , TOTAL = 8495.8 SECONDS ( 141.6 MIN) CPU UTILIZATION: STEP = 50.64%, TOTAL = 52.31% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.17 , TOTAL = 4444.6 SECONDS ( 74.1 MIN) WALL CLOCK TIME: STEP = 0.30 , TOTAL = 8496.1 SECONDS ( 141.6 MIN) CPU UTILIZATION: STEP = 57.41%, TOTAL = 52.31% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.142906038 -265.142906038 0.000021 4.578E-09 1 0.0000 2 -265.142906041 -0.000000003 0.000010 1.856E-09 1 0.0000 3 -265.142906041 -0.000000001 0.000004 1.098E-09 1 0.0000 4 -265.142906042 0.000000000 0.000004 1.939E-10 1 0.0000 5 -265.142906042 0.000000000 0.000002 8.804E-11 1 0.0000 6 -265.142906042 0.000000000 0.000001 8.055E-11 1 0.0000 7 -265.142906042 0.000000000 0.000000 3.665E-11 1 0.0000 8 -265.142906042 0.000000000 0.000000 1.477E-11 1 0.0000 9 -265.142906042 0.000000000 0.000000 1.951E-12 1 0.0000 10 -265.142906042 0.000000000 0.000000 6.052E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1429060417 AFTER 10 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 9.51 , TOTAL = 4454.1 SECONDS ( 74.2 MIN) WALL CLOCK TIME: STEP = 19.21 , TOTAL = 8515.3 SECONDS ( 141.9 MIN) CPU UTILIZATION: STEP = 49.51%, TOTAL = 52.31% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.29 , TOTAL = 4454.4 SECONDS ( 74.2 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 8515.6 SECONDS ( 141.9 MIN) CPU UTILIZATION: STEP = 100.46%, TOTAL = 52.31% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.28 , TOTAL = 4454.6 SECONDS ( 74.2 MIN) WALL CLOCK TIME: STEP = 0.28 , TOTAL = 8515.9 SECONDS ( 141.9 MIN) CPU UTILIZATION: STEP = 98.55%, TOTAL = 52.31% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.142696000 -265.142696000 0.000109 2.804E-08 1 0.0000 2 -265.142696032 -0.000000032 0.000029 1.157E-08 1 0.0000 3 -265.142696043 -0.000000011 0.000018 1.696E-08 1 0.0000 4 -265.142696048 -0.000000006 0.000012 2.175E-09 1 0.0000 5 -265.142696050 -0.000000001 0.000009 3.505E-09 1 0.0000 6 -265.142696050 -0.000000001 0.000003 1.641E-09 1 0.0000 7 -265.142696050 0.000000000 0.000002 5.626E-10 1 0.0000 8 -265.142696050 0.000000000 0.000001 9.474E-11 1 0.0000 9 -265.142696050 0.000000000 0.000000 1.158E-11 1 0.0000 10 -265.142696050 0.000000000 0.000000 8.476E-12 1 0.0000 11 -265.142696050 0.000000000 0.000000 7.468E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1426960505 AFTER 11 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 10.74 , TOTAL = 4465.4 SECONDS ( 74.4 MIN) WALL CLOCK TIME: STEP = 21.56 , TOTAL = 8537.4 SECONDS ( 142.3 MIN) CPU UTILIZATION: STEP = 49.81%, TOTAL = 52.30% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.28 , TOTAL = 4465.7 SECONDS ( 74.4 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 8537.7 SECONDS ( 142.3 MIN) CPU UTILIZATION: STEP = 96.58%, TOTAL = 52.31% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.32 , TOTAL = 4466.0 SECONDS ( 74.4 MIN) WALL CLOCK TIME: STEP = 0.30 , TOTAL = 8538.0 SECONDS ( 142.3 MIN) CPU UTILIZATION: STEP = 105.33%, TOTAL = 52.31% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.142628061 -265.142628061 0.000070 1.041E-08 1 0.0000 2 -265.142628071 -0.000000011 0.000017 2.750E-09 1 0.0000 3 -265.142628075 -0.000000004 0.000012 6.715E-09 1 0.0000 4 -265.142628078 -0.000000002 0.000007 1.942E-09 1 0.0000 5 -265.142628078 -0.000000001 0.000005 1.612E-09 1 0.0000 6 -265.142628079 0.000000000 0.000002 4.704E-10 1 0.0000 7 -265.142628079 0.000000000 0.000001 1.395E-10 1 0.0000 8 -265.142628079 0.000000000 0.000000 2.333E-11 1 0.0000 9 -265.142628079 0.000000000 0.000000 4.012E-12 1 0.0000 10 -265.142628079 0.000000000 0.000000 2.479E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1426280787 AFTER 10 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 10.64 , TOTAL = 4476.6 SECONDS ( 74.6 MIN) WALL CLOCK TIME: STEP = 19.25 , TOTAL = 8557.3 SECONDS ( 142.6 MIN) CPU UTILIZATION: STEP = 55.27%, TOTAL = 52.31% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.28 , TOTAL = 4476.9 SECONDS ( 74.6 MIN) WALL CLOCK TIME: STEP = 0.28 , TOTAL = 8557.5 SECONDS ( 142.6 MIN) CPU UTILIZATION: STEP = 98.78%, TOTAL = 52.32% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.26 , TOTAL = 4477.2 SECONDS ( 74.6 MIN) WALL CLOCK TIME: STEP = 0.26 , TOTAL = 8557.8 SECONDS ( 142.6 MIN) CPU UTILIZATION: STEP = 101.90%, TOTAL = 52.32% Norm(a2) = 0.2086895257 Norm(b2) = 0.1438857467 Norm(a1) = 0.2050844315 Norm(b1) = 0.1439490278 Alpha(a2,b2) = 0.8881703980 Alpha(a1,b1) = 0.8653946674 Alpha(a1,a2) = 0.9995012500 Alpha(b1,b2) = 0.9982023891 Alpha(a1,b2) = 0.8871442819 Alpha(a2,b1) = 0.8658218992 Lambda 1 = 1.4373403994 Lambda 2 = 2.3362366058 Lambda sc = 2.3635531443 Lambda = 2.3635531443 DELTA ENERGY IS 0.004365104980 NSERCH= 78 ENERGY= -265.2251212 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 HYDROGEN 1.0 -0.0126088 -0.0231412 0.0000000 2 OXYGEN 8.0 0.0154387 -0.0611038 0.0000000 3 CARBON 6.0 0.0512664 0.0469891 0.0000000 4 CARBON 6.0 -0.0992851 -0.0122158 0.0000000 5 CARBON 6.0 -0.0487469 -0.0234174 0.0000000 6 OXYGEN 8.0 0.0194400 0.0943588 0.0000000 7 HYDROGEN 1.0 -0.0012798 0.0173587 0.0000000 8 HYDROGEN 1.0 0.0417866 -0.0381156 0.0000000 9 HYDROGEN 1.0 0.0339888 -0.0007129 0.0000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 SYM.CRD. 2.4080889 -0.0097591 2 SYM.CRD. 0.0323856 -0.0063943 3 SYM.CRD. 0.5154571 0.0458710 4 SYM.CRD. -0.2383706 -0.0034918 5 SYM.CRD. -3.3296609 0.0151289 6 SYM.CRD. -1.6900926 -0.1090409 7 SYM.CRD. 0.0000000 0.0000000 8 SYM.CRD. 0.0000000 0.0000000 9 SYM.CRD. -0.7651217 0.0176722 10 SYM.CRD. -0.0196261 0.0040571 11 SYM.CRD. 0.0000000 0.0000000 12 SYM.CRD. -0.6261730 0.0402760 13 SYM.CRD. 0.1483095 0.0055534 14 SYM.CRD. 0.1765087 0.0397126 15 SYM.CRD. -0.1285693 0.0169568 16 SYM.CRD. 0.0604853 0.0573835 17 SYM.CRD. 0.3198951 -0.0211019 18 SYM.CRD. 0.0000000 0.0000000 19 SYM.CRD. 0.8231281 -0.0204913 20 SYM.CRD. 0.0000000 0.0000000 21 SYM.CRD. 0.0000000 0.0000000 MAXIMUM GRADIENT = 0.1090409 RMS GRADIENT = 0.0326421 HESSIAN UPDATED USING THE BFGS FORMULA RADIUS OF STEP TAKEN= 0.10936 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00039001 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000004 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.01245305 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.17935006 TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.16 , TOTAL = 4477.3 SECONDS ( 74.6 MIN) WALL CLOCK TIME: STEP = 0.16 , TOTAL = 8558.0 SECONDS ( 142.6 MIN) CPU UTILIZATION: STEP = 101.67%, TOTAL = 52.32% NSERCH= 79 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -1.2055427971 0.3761602726 0.0000000000 OXYGEN 8.0 0.4378174576 -0.6177669950 0.0000000000 CARBON 6.0 1.1146163546 -1.6845158533 0.0000000000 CARBON 6.0 0.4400250124 -2.8084272273 0.0000000000 CARBON 6.0 -1.7825579302 -1.2685728315 0.0000000000 OXYGEN 8.0 -2.0977767701 0.0862363690 0.0000000000 HYDROGEN 1.0 2.1933222704 -1.6656330582 0.0000000000 HYDROGEN 1.0 -2.6226055611 -1.9629493580 0.0000000000 HYDROGEN 1.0 0.4284067634 -3.8754048413 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -1.2055427971 0.3761602726 0.0000000000 OXYGEN 8.0 0.4378174576 -0.6177669950 0.0000000000 CARBON 6.0 1.1146163546 -1.6845158533 0.0000000000 CARBON 6.0 0.4400250124 -2.8084272273 0.0000000000 CARBON 6.0 -1.7825579302 -1.2685728315 0.0000000000 OXYGEN 8.0 -2.0977767701 0.0862363690 0.0000000000 HYDROGEN 1.0 2.1933222704 -1.6656330582 0.0000000000 HYDROGEN 1.0 -2.6226055611 -1.9629493580 0.0000000000 HYDROGEN 1.0 0.4284067634 -3.8754048413 0.0000000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 1 2 3.6293192 1.9205531 2 STRETCH 1 6 1.7728584 0.9381563 3 STRETCH 2 3 2.3873529 1.2633328 4 STRETCH 3 4 2.4770915 1.3108205 5 STRETCH 3 7 2.0387709 1.0788712 6 STRETCH 4 5 5.1096131 2.7038910 7 STRETCH 4 9 2.0164149 1.0670409 8 STRETCH 5 6 2.6286020 1.3909964 9 STRETCH 5 8 2.0595749 1.0898802 10 BEND 1 2 3 2.6801140 153.5592232 11 BEND 1 6 5 1.6563758 94.9033454 12 BEND 2 1 6 2.2834619 130.8327311 13 BEND 2 3 4 2.0356472 116.6339911 14 BEND 2 3 7 2.1186591 121.3902249 15 BEND 3 4 5 1.5054835 86.2578518 16 BEND 3 4 9 2.6119017 149.6509440 17 BEND 4 3 7 2.1288790 121.9757840 18 BEND 4 5 6 2.4052881 137.8128575 19 BEND 4 5 8 1.8449539 105.7080723 20 BEND 5 4 9 2.1658001 124.0912042 21 BEND 6 5 8 2.0329433 116.4790702 22 TORSION 1 2 3 4 0.0000000 0.0000000 23 TORSION 1 6 5 4 0.0000000 0.0000000 24 TORSION 2 1 6 5 0.0000000 0.0000000 25 TORSION 2 3 4 5 0.0000000 0.0000000 26 TORSION 3 2 1 6 0.0000000 0.0000000 27 TORSION 3 4 5 6 0.0000000 0.0000000 28 TORSION 7 3 4 9 0.0000000 0.0000000 29 TORSION 8 5 4 9 0.0000000 0.0000000 30 PLA.BEND 1 2 3 7 0.0000000 0.0000000 31 PLA.BEND 1 6 5 8 0.0000000 0.0000000 32 PLA.BEND 2 3 4 9 0.0000000 0.0000000 33 PLA.BEND 3 4 5 8 0.0000000 0.0000000 34 PLA.BEND 5 4 3 7 0.0000000 0.0000000 35 PLA.BEND 6 5 4 9 0.0000000 0.0000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ HYDROGEN OXYGEN CARBON CARBON 1 HYDROGEN 0.0000000 1.9205531 * 3.1031475 3.5846187 2 OXYGEN 1.9205531 * 0.0000000 1.2633328 * 2.1906613 * 3 CARBON 3.1031475 1.2633328 * 0.0000000 1.3108205 * 4 CARBON 3.5846187 2.1906613 * 1.3108205 * 0.0000000 5 CARBON 1.7430128 * 2.3137880 * 2.9268802 * 2.7038910 * 6 OXYGEN 0.9381563 * 2.6315126 * 3.6681103 3.8496123 7 HYDROGEN 3.9649973 2.0444609 * 1.0788712 * 2.0928521 * 8 HYDROGEN 2.7348676 * 3.3430083 3.7475796 3.1771904 9 HYDROGEN 4.5547335 3.2576514 2.2958393 * 1.0670409 * CARBON OXYGEN HYDROGEN HYDROGEN 1 HYDROGEN 1.7430128 * 0.9381563 * 3.9649973 2.7348676 * 2 OXYGEN 2.3137880 * 2.6315126 * 2.0444609 * 3.3430083 3 CARBON 2.9268802 * 3.6681103 1.0788712 * 3.7475796 4 CARBON 2.7038910 * 3.8496123 2.0928521 * 3.1771904 5 CARBON 0.0000000 1.3909964 * 3.9956577 1.0898802 * 6 OXYGEN 1.3909964 * 0.0000000 4.6349301 2.1153268 * 7 HYDROGEN 3.9956577 4.6349301 0.0000000 4.8250967 8 HYDROGEN 1.0898802 * 2.1153268 * 4.8250967 0.0000000 9 HYDROGEN 3.4181776 4.6985321 2.8280767 * 3.6008558 HYDROGEN 1 HYDROGEN 4.5547335 2 OXYGEN 3.2576514 3 CARBON 2.2958393 * 4 CARBON 1.0670409 * 5 CARBON 3.4181776 6 OXYGEN 4.6985321 7 HYDROGEN 2.8280767 * 8 HYDROGEN 3.6008558 9 HYDROGEN 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.19 , TOTAL = 4477.5 SECONDS ( 74.6 MIN) WALL CLOCK TIME: STEP = 0.20 , TOTAL = 8558.2 SECONDS ( 142.6 MIN) CPU UTILIZATION: STEP = 95.18%, TOTAL = 52.32% CONDITION NUMBER OF OVERLAP MATRIX IS: 3.08507512E+00 ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.64 , TOTAL = 4478.2 SECONDS ( 74.6 MIN) WALL CLOCK TIME: STEP = 0.62 , TOTAL = 8558.8 SECONDS ( 142.6 MIN) CPU UTILIZATION: STEP = 102.41%, TOTAL = 52.32% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.144276432 -265.144276432 0.007138 1.324E-04 1 0.0000 2 -265.144713881 -0.000437450 0.001880 4.980E-05 1 0.0000 3 -265.144759728 -0.000045846 0.001026 6.374E-06 1 0.0000 4 -265.144766547 -0.000006820 0.000322 5.937E-07 1 0.0000 5 -265.144767470 -0.000000923 0.000111 2.215E-07 1 0.0000 6 -265.144767567 -0.000000097 0.000045 9.300E-08 1 0.0000 7 -265.144767586 -0.000000018 0.000016 2.246E-08 1 0.0000 8 -265.144767588 -0.000000002 0.000008 1.936E-08 1 0.0000 9 -265.144767589 -0.000000001 0.000004 1.555E-08 1 0.0000 10 -265.144767589 0.000000000 0.000002 7.318E-09 1 0.0000 11 -265.144767589 0.000000000 0.000001 1.833E-09 1 0.0000 12 -265.144767589 0.000000000 0.000001 6.747E-11 1 0.0000 13 -265.144767589 0.000000000 0.000000 3.340E-11 1 0.0000 14 -265.144767589 0.000000000 0.000000 3.390E-11 1 0.0000 15 -265.144767589 0.000000000 0.000000 1.510E-11 1 0.0000 16 -265.144767589 0.000000000 0.000000 3.240E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1447675889 AFTER 16 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 15.28 , TOTAL = 4493.4 SECONDS ( 74.9 MIN) WALL CLOCK TIME: STEP = 31.54 , TOTAL = 8590.3 SECONDS ( 143.2 MIN) CPU UTILIZATION: STEP = 48.45%, TOTAL = 52.31% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.14 , TOTAL = 4493.6 SECONDS ( 74.9 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 8590.6 SECONDS ( 143.2 MIN) CPU UTILIZATION: STEP = 48.51%, TOTAL = 52.31% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.14 , TOTAL = 4493.7 SECONDS ( 74.9 MIN) WALL CLOCK TIME: STEP = 0.26 , TOTAL = 8590.9 SECONDS ( 143.2 MIN) CPU UTILIZATION: STEP = 54.67%, TOTAL = 52.31% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.144837981 -265.144837981 0.000016 4.327E-09 1 0.0000 2 -265.144837983 -0.000000002 0.000009 1.557E-09 1 0.0000 3 -265.144837983 -0.000000001 0.000003 6.836E-10 1 0.0000 4 -265.144837984 0.000000000 0.000003 1.409E-10 1 0.0000 5 -265.144837984 0.000000000 0.000001 5.819E-11 1 0.0000 6 -265.144837984 0.000000000 0.000001 2.480E-11 1 0.0000 7 -265.144837984 0.000000000 0.000000 2.183E-11 1 0.0000 8 -265.144837984 0.000000000 0.000000 9.986E-12 1 0.0000 9 -265.144837984 0.000000000 0.000000 2.369E-12 1 0.0000 10 -265.144837984 0.000000000 0.000000 4.421E-13 1 0.0000 11 -265.144837984 0.000000000 0.000000 3.114E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1448379836 AFTER 11 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 10.12 , TOTAL = 4503.8 SECONDS ( 75.1 MIN) WALL CLOCK TIME: STEP = 20.82 , TOTAL = 8611.7 SECONDS ( 143.5 MIN) CPU UTILIZATION: STEP = 48.61%, TOTAL = 52.30% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.19 , TOTAL = 4504.0 SECONDS ( 75.1 MIN) WALL CLOCK TIME: STEP = 0.37 , TOTAL = 8612.1 SECONDS ( 143.5 MIN) CPU UTILIZATION: STEP = 51.70%, TOTAL = 52.30% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.15 , TOTAL = 4504.2 SECONDS ( 75.1 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 8612.3 SECONDS ( 143.5 MIN) CPU UTILIZATION: STEP = 51.01%, TOTAL = 52.30% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.144908276 -265.144908276 0.000016 4.298E-09 1 0.0000 2 -265.144908278 -0.000000002 0.000009 1.583E-09 1 0.0000 3 -265.144908279 -0.000000001 0.000003 7.498E-10 1 0.0000 4 -265.144908279 0.000000000 0.000004 1.469E-10 1 0.0000 5 -265.144908279 0.000000000 0.000001 6.471E-11 1 0.0000 6 -265.144908279 0.000000000 0.000001 3.460E-11 1 0.0000 7 -265.144908279 0.000000000 0.000000 2.911E-11 1 0.0000 8 -265.144908279 0.000000000 0.000000 1.179E-11 1 0.0000 9 -265.144908279 0.000000000 0.000000 2.352E-12 1 0.0000 10 -265.144908279 0.000000000 0.000000 4.591E-13 1 0.0000 11 -265.144908279 0.000000000 0.000000 3.635E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1449082791 AFTER 11 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 11.81 , TOTAL = 4516.0 SECONDS ( 75.3 MIN) WALL CLOCK TIME: STEP = 20.79 , TOTAL = 8633.1 SECONDS ( 143.9 MIN) CPU UTILIZATION: STEP = 56.81%, TOTAL = 52.31% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.29 , TOTAL = 4516.3 SECONDS ( 75.3 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 8633.4 SECONDS ( 143.9 MIN) CPU UTILIZATION: STEP = 101.26%, TOTAL = 52.31% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.27 , TOTAL = 4516.6 SECONDS ( 75.3 MIN) WALL CLOCK TIME: STEP = 0.26 , TOTAL = 8633.7 SECONDS ( 143.9 MIN) CPU UTILIZATION: STEP = 102.61%, TOTAL = 52.31% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.144699883 -265.144699883 0.000103 2.575E-08 1 0.0000 2 -265.144699912 -0.000000029 0.000029 1.078E-08 1 0.0000 3 -265.144699922 -0.000000010 0.000017 1.537E-08 1 0.0000 4 -265.144699927 -0.000000005 0.000013 2.046E-09 1 0.0000 5 -265.144699928 -0.000000001 0.000010 3.278E-09 1 0.0000 6 -265.144699929 -0.000000001 0.000003 1.789E-09 1 0.0000 7 -265.144699929 0.000000000 0.000002 5.608E-10 1 0.0000 8 -265.144699929 0.000000000 0.000001 8.833E-11 1 0.0000 9 -265.144699929 0.000000000 0.000000 1.307E-11 1 0.0000 10 -265.144699929 0.000000000 0.000000 8.358E-12 1 0.0000 11 -265.144699929 0.000000000 0.000000 6.105E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1446999292 AFTER 11 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 10.97 , TOTAL = 4527.5 SECONDS ( 75.5 MIN) WALL CLOCK TIME: STEP = 20.83 , TOTAL = 8654.5 SECONDS ( 144.2 MIN) CPU UTILIZATION: STEP = 52.65%, TOTAL = 52.31% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.15 , TOTAL = 4527.7 SECONDS ( 75.5 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 8654.8 SECONDS ( 144.2 MIN) CPU UTILIZATION: STEP = 52.00%, TOTAL = 52.31% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.14 , TOTAL = 4527.8 SECONDS ( 75.5 MIN) WALL CLOCK TIME: STEP = 0.26 , TOTAL = 8655.1 SECONDS ( 144.3 MIN) CPU UTILIZATION: STEP = 54.45%, TOTAL = 52.31% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.144632187 -265.144632187 0.000076 1.164E-08 1 0.0000 2 -265.144632199 -0.000000012 0.000018 3.120E-09 1 0.0000 3 -265.144632203 -0.000000004 0.000012 7.882E-09 1 0.0000 4 -265.144632206 -0.000000003 0.000008 2.228E-09 1 0.0000 5 -265.144632207 -0.000000001 0.000005 2.020E-09 1 0.0000 6 -265.144632207 0.000000000 0.000002 6.237E-10 1 0.0000 7 -265.144632207 0.000000000 0.000001 1.808E-10 1 0.0000 8 -265.144632207 0.000000000 0.000001 2.747E-11 1 0.0000 9 -265.144632207 0.000000000 0.000000 4.321E-12 1 0.0000 10 -265.144632207 0.000000000 0.000000 2.884E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1446322075 AFTER 10 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 9.19 , TOTAL = 4537.0 SECONDS ( 75.6 MIN) WALL CLOCK TIME: STEP = 19.37 , TOTAL = 8674.4 SECONDS ( 144.6 MIN) CPU UTILIZATION: STEP = 47.45%, TOTAL = 52.30% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.33 , TOTAL = 4537.3 SECONDS ( 75.6 MIN) WALL CLOCK TIME: STEP = 0.33 , TOTAL = 8674.8 SECONDS ( 144.6 MIN) CPU UTILIZATION: STEP = 98.91%, TOTAL = 52.30% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.27 , TOTAL = 4537.6 SECONDS ( 75.6 MIN) WALL CLOCK TIME: STEP = 0.25 , TOTAL = 8675.0 SECONDS ( 144.6 MIN) CPU UTILIZATION: STEP = 106.26%, TOTAL = 52.31% Norm(a2) = 0.2132521579 Norm(b2) = 0.1452576057 Norm(a1) = 0.2086895257 Norm(b1) = 0.1438857467 Alpha(a2,b2) = 0.8629084510 Alpha(a1,b1) = 0.8881703980 Alpha(a1,a2) = 0.9991107784 Alpha(b1,b2) = 0.9987911792 Alpha(a1,b2) = 0.8804003159 Alpha(a2,b1) = 0.8702684255 Lambda 1 = 1.2080289058 Lambda 2 = 2.5137465357 Lambda sc = 2.4946086956 Lambda = 2.4946086956 DELTA ENERGY IS 0.003756745189 NSERCH= 79 ENERGY= -265.2274436 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 HYDROGEN 1.0 -0.0141438 -0.0196209 0.0000000 2 OXYGEN 8.0 0.0188344 -0.0732254 0.0000000 3 CARBON 6.0 0.0618731 0.0630370 0.0000000 4 CARBON 6.0 -0.1263445 -0.0197065 0.0000000 5 CARBON 6.0 -0.0510883 -0.0285537 0.0000000 6 OXYGEN 8.0 0.0217633 0.1008594 0.0000000 7 HYDROGEN 1.0 -0.0008488 0.0207595 0.0000000 8 HYDROGEN 1.0 0.0495661 -0.0421340 0.0000000 9 HYDROGEN 1.0 0.0403885 -0.0014155 0.0000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 SYM.CRD. 2.3955004 -0.0088611 2 SYM.CRD. 0.0153159 -0.0131646 3 SYM.CRD. 0.5080396 0.0480449 4 SYM.CRD. -0.2483331 -0.0018894 5 SYM.CRD. -3.3460177 0.0165757 6 SYM.CRD. -1.6763699 -0.1208933 7 SYM.CRD. 0.0000000 0.0000000 8 SYM.CRD. 0.0000000 0.0000000 9 SYM.CRD. -0.7570873 0.0205250 10 SYM.CRD. 0.0068327 0.0107714 11 SYM.CRD. 0.0000000 0.0000000 12 SYM.CRD. -0.6482348 0.0504621 13 SYM.CRD. 0.1278518 0.0043225 14 SYM.CRD. 0.1919969 0.0492751 15 SYM.CRD. -0.1133495 0.0216018 16 SYM.CRD. 0.0565644 0.0685643 17 SYM.CRD. 0.3139363 -0.0328274 18 SYM.CRD. 0.0000000 0.0000000 19 SYM.CRD. 0.8132979 -0.0248214 20 SYM.CRD. 0.0000000 0.0000000 21 SYM.CRD. 0.0000000 0.0000000 MAXIMUM GRADIENT = 0.1208933 RMS GRADIENT = 0.0376990 HESSIAN UPDATED USING THE BFGS FORMULA RADIUS OF STEP TAKEN= 0.10604 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00039221 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000004 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 5 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 6 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 7 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.01293198 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.18879207 TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.29 , TOTAL = 4537.9 SECONDS ( 75.6 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 8675.3 SECONDS ( 144.6 MIN) CPU UTILIZATION: STEP = 100.58%, TOTAL = 52.31% NSERCH= 80 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -1.2260984268 0.4102367435 0.0000000000 OXYGEN 8.0 0.4378045590 -0.6180814588 0.0000000000 CARBON 6.0 1.1180114069 -1.6867899731 0.0000000000 CARBON 6.0 0.4311649563 -2.8050902690 0.0000000000 CARBON 6.0 -1.7650666890 -1.2662090829 0.0000000000 OXYGEN 8.0 -2.1046097698 0.0813005304 0.0000000000 HYDROGEN 1.0 2.1965751303 -1.6680927256 0.0000000000 HYDROGEN 1.0 -2.6079745794 -1.9560275444 0.0000000000 HYDROGEN 1.0 0.3965335465 -3.8714171572 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -1.2260984268 0.4102367435 0.0000000000 OXYGEN 8.0 0.4378045590 -0.6180814588 0.0000000000 CARBON 6.0 1.1180114069 -1.6867899731 0.0000000000 CARBON 6.0 0.4311649563 -2.8050902690 0.0000000000 CARBON 6.0 -1.7650666890 -1.2662090829 0.0000000000 OXYGEN 8.0 -2.1046097698 0.0813005304 0.0000000000 HYDROGEN 1.0 2.1965751303 -1.6680927256 0.0000000000 HYDROGEN 1.0 -2.6079745794 -1.9560275444 0.0000000000 HYDROGEN 1.0 0.3965335465 -3.8714171572 0.0000000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 1 2 3.6963405 1.9560193 2 STRETCH 1 6 1.7727012 0.9380731 3 STRETCH 2 3 2.3939325 1.2668146 4 STRETCH 3 4 2.4800475 1.3123847 5 STRETCH 3 7 2.0384961 1.0787258 6 STRETCH 4 5 5.0677042 2.6817138 7 STRETCH 4 9 2.0161281 1.0668891 8 STRETCH 5 6 2.6260200 1.3896300 9 STRETCH 5 8 2.0582779 1.0891938 10 BEND 1 2 3 2.6911663 154.1924733 11 BEND 1 6 5 1.6822227 96.3842634 12 BEND 2 1 6 2.2297654 127.7561493 13 BEND 2 3 4 2.0239973 115.9665032 14 BEND 2 3 7 2.1202716 121.4826151 15 BEND 3 4 5 1.5103928 86.5391324 16 BEND 3 4 9 2.6232721 150.3024174 17 BEND 4 3 7 2.1389164 122.5508817 18 BEND 4 5 6 2.4288260 139.1614785 19 BEND 4 5 8 1.8445548 105.6852042 20 BEND 5 4 9 2.1495205 123.1584502 21 BEND 6 5 8 2.0098045 115.1533173 22 TORSION 1 2 3 4 0.0000000 0.0000000 23 TORSION 1 6 5 4 0.0000000 0.0000000 24 TORSION 2 1 6 5 0.0000000 0.0000009 25 TORSION 2 3 4 5 0.0000000 0.0000000 26 TORSION 3 2 1 6 0.0000000 0.0000000 27 TORSION 3 4 5 6 0.0000000 0.0000000 28 TORSION 7 3 4 9 0.0000000 0.0000000 29 TORSION 8 5 4 9 0.0000000 0.0000000 30 PLA.BEND 1 2 3 7 0.0000000 0.0000000 31 PLA.BEND 1 6 5 8 0.0000000 0.0000000 32 PLA.BEND 2 3 4 9 0.0000000 0.0000000 33 PLA.BEND 3 4 5 8 0.0000000 0.0000000 34 PLA.BEND 5 4 3 7 0.0000000 0.0000000 35 PLA.BEND 6 5 4 9 0.0000000 0.0000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ HYDROGEN OXYGEN CARBON CARBON 1 HYDROGEN 0.0000000 1.9560193 * 3.1452141 3.6172987 2 OXYGEN 1.9560193 * 0.0000000 1.2668146 * 2.1870189 * 3 CARBON 3.1452141 1.2668146 * 0.0000000 1.3123847 * 4 CARBON 3.6172987 2.1870189 * 1.3123847 * 0.0000000 5 CARBON 1.7609535 * 2.2962385 * 2.9135936 * 2.6817138 * 6 OXYGEN 0.9380731 * 2.6368553 * 3.6757899 3.8420574 7 HYDROGEN 4.0042662 2.0483646 * 1.0787258 * 2.0998658 * 8 HYDROGEN 2.7402168 * 3.3266906 3.7357008 3.1555153 9 HYDROGEN 4.5788093 3.2535975 2.3006795 * 1.0668891 * CARBON OXYGEN HYDROGEN HYDROGEN 1 HYDROGEN 1.7609535 * 0.9380731 * 4.0042662 2.7402168 * 2 OXYGEN 2.2962385 * 2.6368553 * 2.0483646 * 3.3266906 3 CARBON 2.9135936 * 3.6757899 1.0787258 * 3.7357008 4 CARBON 2.6817138 * 3.8420574 2.0998658 * 3.1555153 5 CARBON 0.0000000 1.3896300 * 3.9819739 1.0891938 * 6 OXYGEN 1.3896300 * 0.0000000 4.6433359 2.0985904 * 7 HYDROGEN 3.9819739 4.6433359 0.0000000 4.8131699 8 HYDROGEN 1.0891938 * 2.0985904 * 4.8131699 0.0000000 9 HYDROGEN 3.3852067 4.6775736 2.8451341 * 3.5631147 HYDROGEN 1 HYDROGEN 4.5788093 2 OXYGEN 3.2535975 3 CARBON 2.3006795 * 4 CARBON 1.0668891 * 5 CARBON 3.3852067 6 OXYGEN 4.6775736 7 HYDROGEN 2.8451341 * 8 HYDROGEN 3.5631147 9 HYDROGEN 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.21 , TOTAL = 4538.1 SECONDS ( 75.6 MIN) WALL CLOCK TIME: STEP = 0.21 , TOTAL = 8675.5 SECONDS ( 144.6 MIN) CPU UTILIZATION: STEP = 100.62%, TOTAL = 52.31% CONDITION NUMBER OF OVERLAP MATRIX IS: 3.08986412E+00 ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.48 , TOTAL = 4538.6 SECONDS ( 75.6 MIN) WALL CLOCK TIME: STEP = 0.49 , TOTAL = 8676.0 SECONDS ( 144.6 MIN) CPU UTILIZATION: STEP = 98.59%, TOTAL = 52.31% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.147053422 -265.147053422 0.006799 1.179E-04 1 0.0000 2 -265.147453061 -0.000399639 0.001721 4.516E-05 1 0.0000 3 -265.147495565 -0.000042503 0.000939 5.919E-06 1 0.0000 4 -265.147501002 -0.000005438 0.000355 5.446E-07 1 0.0000 5 -265.147501947 -0.000000945 0.000144 2.364E-07 1 0.0000 6 -265.147502059 -0.000000112 0.000054 1.460E-07 1 0.0000 7 -265.147502094 -0.000000035 0.000032 6.402E-08 1 0.0000 8 -265.147502107 -0.000000013 0.000019 1.051E-07 1 0.0000 9 -265.147502115 -0.000000008 0.000013 1.963E-08 1 0.0000 10 -265.147502117 -0.000000002 0.000005 2.539E-09 1 0.0000 11 -265.147502117 0.000000000 0.000002 2.261E-10 1 0.0000 12 -265.147502117 0.000000000 0.000001 3.891E-11 1 0.0000 13 -265.147502117 0.000000000 0.000000 4.452E-12 1 0.0000 14 -265.147502117 0.000000000 0.000000 1.615E-12 1 0.0000 15 -265.147502117 0.000000000 0.000000 6.825E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1475021171 AFTER 15 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 15.99 , TOTAL = 4554.6 SECONDS ( 75.9 MIN) WALL CLOCK TIME: STEP = 29.53 , TOTAL = 8705.5 SECONDS ( 145.1 MIN) CPU UTILIZATION: STEP = 54.15%, TOTAL = 52.32% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.15 , TOTAL = 4554.7 SECONDS ( 75.9 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 8705.8 SECONDS ( 145.1 MIN) CPU UTILIZATION: STEP = 51.81%, TOTAL = 52.32% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.15 , TOTAL = 4554.9 SECONDS ( 75.9 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 8706.1 SECONDS ( 145.1 MIN) CPU UTILIZATION: STEP = 52.25%, TOTAL = 52.32% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.147571870 -265.147571870 0.000027 5.497E-09 1 0.0000 2 -265.147571873 -0.000000003 0.000010 2.327E-09 1 0.0000 3 -265.147571874 -0.000000001 0.000005 1.577E-09 1 0.0000 4 -265.147571874 0.000000000 0.000005 2.263E-10 1 0.0000 5 -265.147571875 0.000000000 0.000002 1.396E-10 1 0.0000 6 -265.147571875 0.000000000 0.000001 1.591E-10 1 0.0000 7 -265.147571875 0.000000000 0.000000 6.134E-11 1 0.0000 8 -265.147571875 0.000000000 0.000000 2.031E-11 1 0.0000 9 -265.147571875 0.000000000 0.000000 2.048E-12 1 0.0000 10 -265.147571875 0.000000000 0.000000 7.347E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1475718746 AFTER 10 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 12.29 , TOTAL = 4567.2 SECONDS ( 76.1 MIN) WALL CLOCK TIME: STEP = 20.37 , TOTAL = 8726.5 SECONDS ( 145.4 MIN) CPU UTILIZATION: STEP = 60.32%, TOTAL = 52.34% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.09 , TOTAL = 4567.3 SECONDS ( 76.1 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 8726.8 SECONDS ( 145.4 MIN) CPU UTILIZATION: STEP = 31.18%, TOTAL = 52.34% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.11 , TOTAL = 4567.4 SECONDS ( 76.1 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 8727.1 SECONDS ( 145.5 MIN) CPU UTILIZATION: STEP = 38.02%, TOTAL = 52.34% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.147641533 -265.147641533 0.000029 5.578E-09 1 0.0000 2 -265.147641536 -0.000000004 0.000010 2.503E-09 1 0.0000 3 -265.147641537 -0.000000001 0.000005 1.937E-09 1 0.0000 4 -265.147641538 0.000000000 0.000005 2.396E-10 1 0.0000 5 -265.147641538 0.000000000 0.000003 1.946E-10 1 0.0000 6 -265.147641538 0.000000000 0.000001 2.227E-10 1 0.0000 7 -265.147641538 0.000000000 0.000001 7.355E-11 1 0.0000 8 -265.147641538 0.000000000 0.000000 2.385E-11 1 0.0000 9 -265.147641538 0.000000000 0.000000 1.986E-12 1 0.0000 10 -265.147641538 0.000000000 0.000000 8.791E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1476415381 AFTER 10 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 10.88 , TOTAL = 4578.2 SECONDS ( 76.3 MIN) WALL CLOCK TIME: STEP = 19.58 , TOTAL = 8746.6 SECONDS ( 145.8 MIN) CPU UTILIZATION: STEP = 55.56%, TOTAL = 52.34% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.35 , TOTAL = 4578.6 SECONDS ( 76.3 MIN) WALL CLOCK TIME: STEP = 0.34 , TOTAL = 8747.0 SECONDS ( 145.8 MIN) CPU UTILIZATION: STEP = 102.47%, TOTAL = 52.34% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.26 , TOTAL = 4578.8 SECONDS ( 76.3 MIN) WALL CLOCK TIME: STEP = 0.25 , TOTAL = 8747.2 SECONDS ( 145.8 MIN) CPU UTILIZATION: STEP = 102.32%, TOTAL = 52.35% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.147434741 -265.147434741 0.000117 3.102E-08 1 0.0000 2 -265.147434776 -0.000000035 0.000033 1.307E-08 1 0.0000 3 -265.147434788 -0.000000012 0.000019 1.986E-08 1 0.0000 4 -265.147434795 -0.000000006 0.000014 2.603E-09 1 0.0000 5 -265.147434796 -0.000000001 0.000011 4.608E-09 1 0.0000 6 -265.147434797 -0.000000001 0.000003 2.408E-09 1 0.0000 7 -265.147434797 0.000000000 0.000002 7.369E-10 1 0.0000 8 -265.147434797 0.000000000 0.000001 1.012E-10 1 0.0000 9 -265.147434797 0.000000000 0.000000 1.326E-11 1 0.0000 10 -265.147434797 0.000000000 0.000000 9.570E-12 1 0.0000 11 -265.147434797 0.000000000 0.000000 6.357E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1474347974 AFTER 11 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 12.42 , TOTAL = 4591.3 SECONDS ( 76.5 MIN) WALL CLOCK TIME: STEP = 21.68 , TOTAL = 8768.9 SECONDS ( 146.1 MIN) CPU UTILIZATION: STEP = 57.28%, TOTAL = 52.36% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.16 , TOTAL = 4591.4 SECONDS ( 76.5 MIN) WALL CLOCK TIME: STEP = 0.31 , TOTAL = 8769.2 SECONDS ( 146.2 MIN) CPU UTILIZATION: STEP = 51.21%, TOTAL = 52.36% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.14 , TOTAL = 4591.6 SECONDS ( 76.5 MIN) WALL CLOCK TIME: STEP = 0.26 , TOTAL = 8769.5 SECONDS ( 146.2 MIN) CPU UTILIZATION: STEP = 54.66%, TOTAL = 52.36% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.147367390 -265.147367390 0.000062 8.903E-09 1 0.0000 2 -265.147367399 -0.000000009 0.000015 2.423E-09 1 0.0000 3 -265.147367402 -0.000000003 0.000010 6.087E-09 1 0.0000 4 -265.147367404 -0.000000002 0.000006 1.820E-09 1 0.0000 5 -265.147367404 -0.000000001 0.000004 1.678E-09 1 0.0000 6 -265.147367405 0.000000000 0.000002 3.755E-10 1 0.0000 7 -265.147367405 0.000000000 0.000001 1.146E-10 1 0.0000 8 -265.147367405 0.000000000 0.000000 2.231E-11 1 0.0000 9 -265.147367405 0.000000000 0.000000 1.690E-12 1 0.0000 10 -265.147367405 0.000000000 0.000000 1.312E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1473674047 AFTER 10 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 9.95 , TOTAL = 4601.5 SECONDS ( 76.7 MIN) WALL CLOCK TIME: STEP = 18.94 , TOTAL = 8788.4 SECONDS ( 146.5 MIN) CPU UTILIZATION: STEP = 52.54%, TOTAL = 52.36% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.29 , TOTAL = 4601.8 SECONDS ( 76.7 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 8788.7 SECONDS ( 146.5 MIN) CPU UTILIZATION: STEP = 100.46%, TOTAL = 52.36% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.28 , TOTAL = 4602.1 SECONDS ( 76.7 MIN) WALL CLOCK TIME: STEP = 0.28 , TOTAL = 8789.0 SECONDS ( 146.5 MIN) CPU UTILIZATION: STEP = 100.68%, TOTAL = 52.36% Norm(a2) = 0.2124072863 Norm(b2) = 0.1410483200 Norm(a1) = 0.2132521579 Norm(b1) = 0.1452576057 Alpha(a2,b2) = 0.9202223666 Alpha(a1,b1) = 0.8629084510 Alpha(a1,a2) = 0.9977021263 Alpha(b1,b2) = 0.9948333398 Alpha(a1,b2) = 0.9062650620 Alpha(a2,b1) = 0.8795513744 Lambda 1 = 1.6080751309 Lambda 2 = 1.9376964479 Lambda sc = 2.0506600706 Lambda = 2.0506600706 DELTA ENERGY IS 0.003364332665 NSERCH= 80 ENERGY= -265.2319942 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 HYDROGEN 1.0 -0.0125898 -0.0221653 0.0000000 2 OXYGEN 8.0 0.0082158 -0.0464109 0.0000000 3 CARBON 6.0 0.0404072 0.0283947 0.0000000 4 CARBON 6.0 -0.0606259 -0.0055470 0.0000000 5 CARBON 6.0 -0.0300258 -0.0225281 0.0000000 6 OXYGEN 8.0 0.0052059 0.0849582 0.0000000 7 HYDROGEN 1.0 -0.0010211 0.0116520 0.0000000 8 HYDROGEN 1.0 0.0290250 -0.0268352 0.0000000 9 HYDROGEN 1.0 0.0214087 -0.0015185 0.0000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 SYM.CRD. 2.3858499 -0.0060398 2 SYM.CRD. -0.0016120 -0.0030116 3 SYM.CRD. 0.5020291 0.0374204 4 SYM.CRD. -0.2552663 -0.0141485 5 SYM.CRD. -3.3626831 0.0067523 6 SYM.CRD. -1.6599874 -0.0852625 7 SYM.CRD. 0.0000000 0.0000000 8 SYM.CRD. 0.0000000 0.0000000 9 SYM.CRD. -0.7503536 0.0150327 10 SYM.CRD. 0.0332916 -0.0020396 11 SYM.CRD. 0.0000000 0.0000000 12 SYM.CRD. -0.6696839 0.0202027 13 SYM.CRD. 0.1072444 0.0091520 14 SYM.CRD. 0.2068985 0.0271198 15 SYM.CRD. -0.0998461 0.0155781 16 SYM.CRD. 0.0540933 0.0409151 17 SYM.CRD. 0.3096871 -0.0095209 18 SYM.CRD. 0.0000000 0.0000000 19 SYM.CRD. 0.8043495 -0.0159227 20 SYM.CRD. 0.0000000 0.0000000 21 SYM.CRD. 0.0000000 0.0000000 MAXIMUM GRADIENT = 0.0852625 RMS GRADIENT = 0.0245723 HESSIAN UPDATED USING THE BFGS FORMULA RADIUS OF STEP TAKEN= 0.10639 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00041599 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000004 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 5 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 6 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 7 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 8 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.01370347 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.21340638 TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.32 , TOTAL = 4602.4 SECONDS ( 76.7 MIN) WALL CLOCK TIME: STEP = 0.32 , TOTAL = 8789.3 SECONDS ( 146.5 MIN) CPU UTILIZATION: STEP = 99.92%, TOTAL = 52.36% NSERCH= 81 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -1.2464669417 0.4451071119 0.0000000000 OXYGEN 8.0 0.4343032194 -0.6190295989 0.0000000000 CARBON 6.0 1.1186466905 -1.6880846997 0.0000000000 CARBON 6.0 0.4225018977 -2.8015589639 0.0000000000 CARBON 6.0 -1.7448211875 -1.2640622582 0.0000000000 OXYGEN 8.0 -2.1083542217 0.0761422654 0.0000000000 HYDROGEN 1.0 2.1964748058 -1.6686172259 0.0000000000 HYDROGEN 1.0 -2.5909265312 -1.9501475468 0.0000000000 HYDROGEN 1.0 0.3694758950 -3.8669224017 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -1.2464669417 0.4451071119 0.0000000000 OXYGEN 8.0 0.4343032194 -0.6190295989 0.0000000000 CARBON 6.0 1.1186466905 -1.6880846997 0.0000000000 CARBON 6.0 0.4225018977 -2.8015589639 0.0000000000 CARBON 6.0 -1.7448211875 -1.2640622582 0.0000000000 OXYGEN 8.0 -2.1083542217 0.0761422654 0.0000000000 HYDROGEN 1.0 2.1964748058 -1.6686172259 0.0000000000 HYDROGEN 1.0 -2.5909265312 -1.9501475468 0.0000000000 HYDROGEN 1.0 0.3694758950 -3.8669224017 0.0000000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 1 2 3.7592608 1.9893153 2 STRETCH 1 6 1.7716972 0.9375419 3 STRETCH 2 3 2.3986905 1.2693324 4 STRETCH 3 4 2.4815509 1.3131803 5 STRETCH 3 7 2.0371320 1.0780039 6 STRETCH 4 5 5.0215483 2.6572891 7 STRETCH 4 9 2.0157372 1.0666822 8 STRETCH 5 6 2.6241378 1.3886340 9 STRETCH 5 8 2.0585070 1.0893150 10 BEND 1 2 3 2.7046282 154.9637792 11 BEND 1 6 5 1.7104025 97.9988466 12 BEND 2 1 6 2.1726878 124.4858426 13 BEND 2 3 4 2.0134376 115.3614743 14 BEND 2 3 7 2.1221481 121.5901276 15 BEND 3 4 5 1.5125337 86.6617988 16 BEND 3 4 9 2.6325807 150.8357656 17 BEND 4 3 7 2.1475997 123.0483982 18 BEND 4 5 6 2.4526808 140.5282586 19 BEND 4 5 8 1.8432498 105.6104346 20 BEND 5 4 9 2.1380708 122.5024357 21 BEND 6 5 8 1.9872547 113.8613069 22 TORSION 1 2 3 4 0.0000000 0.0000000 23 TORSION 1 6 5 4 0.0000000 0.0000000 24 TORSION 2 1 6 5 0.0000000 0.0000000 25 TORSION 2 3 4 5 0.0000000 0.0000000 26 TORSION 3 2 1 6 0.0000000 0.0000000 27 TORSION 3 4 5 6 0.0000000 0.0000000 28 TORSION 7 3 4 9 0.0000000 0.0000000 29 TORSION 8 5 4 9 0.0000000 0.0000000 30 PLA.BEND 1 2 3 7 0.0000000 0.0000000 31 PLA.BEND 1 6 5 8 0.0000000 0.0000000 32 PLA.BEND 2 3 4 9 0.0000000 0.0000000 33 PLA.BEND 3 4 5 8 0.0000000 0.0000000 34 PLA.BEND 5 4 3 7 0.0000000 0.0000000 35 PLA.BEND 6 5 4 9 0.0000000 0.0000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ HYDROGEN OXYGEN CARBON CARBON 1 HYDROGEN 0.0000000 1.9893153 * 3.1850070 3.6505202 2 OXYGEN 1.9893153 * 0.0000000 1.2693324 * 2.1825613 * 3 CARBON 3.1850070 1.2693324 * 0.0000000 1.3131803 * 4 CARBON 3.6505202 2.1825613 * 1.3131803 * 0.0000000 5 CARBON 1.7803418 * 2.2725867 * 2.8946923 * 2.6572891 * 6 OXYGEN 0.9375419 * 2.6359762 * 3.6777754 3.8322835 7 HYDROGEN 4.0400097 2.0510687 * 1.0780039 * 2.1048840 * 8 HYDROGEN 2.7467829 * 3.3051309 3.7188184 3.1313978 9 HYDROGEN 4.6048746 3.2485397 2.3040379 * 1.0666822 * CARBON OXYGEN HYDROGEN HYDROGEN 1 HYDROGEN 1.7803418 * 0.9375419 * 4.0400097 2.7467829 * 2 OXYGEN 2.2725867 * 2.6359762 * 2.0510687 * 3.3051309 3 CARBON 2.8946923 * 3.6777754 1.0780039 * 3.7188184 4 CARBON 2.6572891 * 3.8322835 2.1048840 * 3.1313978 5 CARBON 0.0000000 1.3886340 * 3.9620044 1.0893150 * 6 OXYGEN 1.3886340 * 0.0000000 4.6449692 2.0829610 * 7 HYDROGEN 3.9620044 4.6449692 0.0000000 4.7956721 8 HYDROGEN 1.0893150 * 2.0829610 * 4.7956721 0.0000000 9 HYDROGEN 3.3533764 4.6569734 2.8584035 * 3.5267561 HYDROGEN 1 HYDROGEN 4.6048746 2 OXYGEN 3.2485397 3 CARBON 2.3040379 * 4 CARBON 1.0666822 * 5 CARBON 3.3533764 6 OXYGEN 4.6569734 7 HYDROGEN 2.8584035 * 8 HYDROGEN 3.5267561 9 HYDROGEN 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.22 , TOTAL = 4602.6 SECONDS ( 76.7 MIN) WALL CLOCK TIME: STEP = 0.21 , TOTAL = 8789.5 SECONDS ( 146.5 MIN) CPU UTILIZATION: STEP = 105.38%, TOTAL = 52.36% CONDITION NUMBER OF OVERLAP MATRIX IS: 3.09560987E+00 ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.48 , TOTAL = 4603.1 SECONDS ( 76.7 MIN) WALL CLOCK TIME: STEP = 0.49 , TOTAL = 8790.0 SECONDS ( 146.5 MIN) CPU UTILIZATION: STEP = 98.59%, TOTAL = 52.37% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.149398543 -265.149398543 0.006779 1.150E-04 1 0.0000 2 -265.149790430 -0.000391887 0.001889 4.322E-05 1 0.0000 3 -265.149830468 -0.000040038 0.001129 5.234E-06 1 0.0000 4 -265.149836316 -0.000005848 0.000368 6.623E-07 1 0.0000 5 -265.149837215 -0.000000899 0.000116 3.713E-07 1 0.0000 6 -265.149837417 -0.000000202 0.000131 4.749E-07 1 0.0000 7 -265.149837533 -0.000000115 0.000089 1.803E-07 1 0.0000 8 -265.149837581 -0.000000048 0.000034 9.861E-08 1 0.0000 9 -265.149837598 -0.000000017 0.000017 1.208E-08 1 0.0000 10 -265.149837601 -0.000000003 0.000006 2.520E-09 1 0.0000 11 -265.149837601 0.000000000 0.000002 1.399E-09 1 0.0000 12 -265.149837601 0.000000000 0.000001 7.306E-10 1 0.0000 13 -265.149837601 0.000000000 0.000000 2.978E-10 1 0.0000 14 -265.149837601 0.000000000 0.000000 1.048E-10 1 0.0000 15 -265.149837601 0.000000000 0.000000 1.954E-11 1 0.0000 16 -265.149837601 0.000000000 0.000000 2.072E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1498376011 AFTER 16 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 16.64 , TOTAL = 4619.8 SECONDS ( 77.0 MIN) WALL CLOCK TIME: STEP = 32.20 , TOTAL = 8822.2 SECONDS ( 147.0 MIN) CPU UTILIZATION: STEP = 51.68%, TOTAL = 52.36% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.06 , TOTAL = 4619.8 SECONDS ( 77.0 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 8822.5 SECONDS ( 147.0 MIN) CPU UTILIZATION: STEP = 20.86%, TOTAL = 52.36% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.08 , TOTAL = 4619.9 SECONDS ( 77.0 MIN) WALL CLOCK TIME: STEP = 0.26 , TOTAL = 8822.8 SECONDS ( 147.0 MIN) CPU UTILIZATION: STEP = 30.99%, TOTAL = 52.36% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.149906645 -265.149906645 0.000016 4.428E-09 1 0.0000 2 -265.149906647 -0.000000002 0.000010 1.488E-09 1 0.0000 3 -265.149906647 0.000000000 0.000002 5.557E-10 1 0.0000 4 -265.149906648 0.000000000 0.000003 1.071E-10 1 0.0000 5 -265.149906648 0.000000000 0.000001 5.430E-11 1 0.0000 6 -265.149906648 0.000000000 0.000001 1.468E-11 1 0.0000 7 -265.149906648 0.000000000 0.000000 2.032E-11 1 0.0000 8 -265.149906648 0.000000000 0.000000 9.142E-12 1 0.0000 9 -265.149906648 0.000000000 0.000000 2.586E-12 1 0.0000 10 -265.149906648 0.000000000 0.000000 3.482E-13 1 0.0000 11 -265.149906648 0.000000000 0.000000 1.626E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1499066476 AFTER 11 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 11.70 , TOTAL = 4631.6 SECONDS ( 77.2 MIN) WALL CLOCK TIME: STEP = 21.45 , TOTAL = 8844.2 SECONDS ( 147.4 MIN) CPU UTILIZATION: STEP = 54.55%, TOTAL = 52.37% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.12 , TOTAL = 4631.7 SECONDS ( 77.2 MIN) WALL CLOCK TIME: STEP = 0.35 , TOTAL = 8844.6 SECONDS ( 147.4 MIN) CPU UTILIZATION: STEP = 34.32%, TOTAL = 52.37% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.11 , TOTAL = 4631.8 SECONDS ( 77.2 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 8844.9 SECONDS ( 147.4 MIN) CPU UTILIZATION: STEP = 37.40%, TOTAL = 52.37% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.149975594 -265.149975594 0.000016 4.409E-09 1 0.0000 2 -265.149975596 -0.000000002 0.000010 1.524E-09 1 0.0000 3 -265.149975596 0.000000000 0.000002 6.181E-10 1 0.0000 4 -265.149975596 0.000000000 0.000003 1.174E-10 1 0.0000 5 -265.149975597 0.000000000 0.000001 6.030E-11 1 0.0000 6 -265.149975597 0.000000000 0.000001 2.158E-11 1 0.0000 7 -265.149975597 0.000000000 0.000000 3.029E-11 1 0.0000 8 -265.149975597 0.000000000 0.000000 1.118E-11 1 0.0000 9 -265.149975597 0.000000000 0.000000 2.669E-12 1 0.0000 10 -265.149975597 0.000000000 0.000000 3.300E-13 1 0.0000 11 -265.149975597 0.000000000 0.000000 1.996E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1499755965 AFTER 11 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 11.78 , TOTAL = 4643.6 SECONDS ( 77.4 MIN) WALL CLOCK TIME: STEP = 22.76 , TOTAL = 8867.6 SECONDS ( 147.8 MIN) CPU UTILIZATION: STEP = 51.76%, TOTAL = 52.37% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.16 , TOTAL = 4643.8 SECONDS ( 77.4 MIN) WALL CLOCK TIME: STEP = 0.31 , TOTAL = 8867.9 SECONDS ( 147.8 MIN) CPU UTILIZATION: STEP = 51.49%, TOTAL = 52.37% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.13 , TOTAL = 4643.9 SECONDS ( 77.4 MIN) WALL CLOCK TIME: STEP = 0.26 , TOTAL = 8868.2 SECONDS ( 147.8 MIN) CPU UTILIZATION: STEP = 50.37%, TOTAL = 52.37% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.149770666 -265.149770666 0.000098 2.463E-08 1 0.0000 2 -265.149770695 -0.000000028 0.000031 1.052E-08 1 0.0000 3 -265.149770704 -0.000000009 0.000016 1.465E-08 1 0.0000 4 -265.149770708 -0.000000005 0.000014 2.041E-09 1 0.0000 5 -265.149770710 -0.000000001 0.000010 3.299E-09 1 0.0000 6 -265.149770710 -0.000000001 0.000003 2.305E-09 1 0.0000 7 -265.149770711 0.000000000 0.000002 5.647E-10 1 0.0000 8 -265.149770711 0.000000000 0.000001 9.534E-11 1 0.0000 9 -265.149770711 0.000000000 0.000000 1.119E-11 1 0.0000 10 -265.149770711 0.000000000 0.000000 5.742E-12 1 0.0000 11 -265.149770711 0.000000000 0.000000 3.716E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1497707107 AFTER 11 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 10.76 , TOTAL = 4654.6 SECONDS ( 77.6 MIN) WALL CLOCK TIME: STEP = 21.29 , TOTAL = 8889.5 SECONDS ( 148.2 MIN) CPU UTILIZATION: STEP = 50.54%, TOTAL = 52.36% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.12 , TOTAL = 4654.8 SECONDS ( 77.6 MIN) WALL CLOCK TIME: STEP = 0.35 , TOTAL = 8889.8 SECONDS ( 148.2 MIN) CPU UTILIZATION: STEP = 34.42%, TOTAL = 52.36% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.10 , TOTAL = 4654.9 SECONDS ( 77.6 MIN) WALL CLOCK TIME: STEP = 0.28 , TOTAL = 8890.1 SECONDS ( 148.2 MIN) CPU UTILIZATION: STEP = 36.08%, TOTAL = 52.36% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.149703740 -265.149703740 0.000079 1.227E-08 1 0.0000 2 -265.149703753 -0.000000013 0.000018 3.360E-09 1 0.0000 3 -265.149703758 -0.000000005 0.000013 8.841E-09 1 0.0000 4 -265.149703761 -0.000000003 0.000008 2.470E-09 1 0.0000 5 -265.149703762 -0.000000001 0.000006 2.590E-09 1 0.0000 6 -265.149703762 0.000000000 0.000002 7.478E-10 1 0.0000 7 -265.149703762 0.000000000 0.000001 2.117E-10 1 0.0000 8 -265.149703762 0.000000000 0.000001 2.859E-11 1 0.0000 9 -265.149703762 0.000000000 0.000000 2.825E-12 1 0.0000 10 -265.149703762 0.000000000 0.000000 2.185E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1497037621 AFTER 10 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 12.85 , TOTAL = 4667.7 SECONDS ( 77.8 MIN) WALL CLOCK TIME: STEP = 21.84 , TOTAL = 8911.9 SECONDS ( 148.5 MIN) CPU UTILIZATION: STEP = 58.85%, TOTAL = 52.38% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.28 , TOTAL = 4668.0 SECONDS ( 77.8 MIN) WALL CLOCK TIME: STEP = 0.28 , TOTAL = 8912.2 SECONDS ( 148.5 MIN) CPU UTILIZATION: STEP = 100.93%, TOTAL = 52.38% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.29 , TOTAL = 4668.3 SECONDS ( 77.8 MIN) WALL CLOCK TIME: STEP = 0.28 , TOTAL = 8912.5 SECONDS ( 148.5 MIN) CPU UTILIZATION: STEP = 102.06%, TOTAL = 52.38% Norm(a2) = 0.2173902853 Norm(b2) = 0.1436614537 Norm(a1) = 0.2124072863 Norm(b1) = 0.1410483200 Alpha(a2,b2) = 0.8500701370 Alpha(a1,b1) = 0.9202223666 Alpha(a1,a2) = 0.9968494684 Alpha(b1,b2) = 0.9941637952 Alpha(a1,b2) = 0.8873473639 Alpha(a2,b1) = 0.8880098485 Lambda 1 = 1.0939786211 Lambda 2 = 2.5729552026 Lambda sc = 2.5459922755 Lambda = 2.5459922755 DELTA ENERGY IS 0.002981732898 NSERCH= 81 ENERGY= -265.2328825 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 HYDROGEN 1.0 -0.0156512 -0.0143857 0.0000000 2 OXYGEN 8.0 0.0208228 -0.0800068 0.0000000 3 CARBON 6.0 0.0676076 0.0756422 0.0000000 4 CARBON 6.0 -0.1399944 -0.0262517 0.0000000 5 CARBON 6.0 -0.0445945 -0.0347407 0.0000000 6 OXYGEN 8.0 0.0191037 0.1021219 0.0000000 7 HYDROGEN 1.0 -0.0003100 0.0217729 0.0000000 8 HYDROGEN 1.0 0.0514879 -0.0412237 0.0000000 9 HYDROGEN 1.0 0.0415281 -0.0029285 0.0000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 SYM.CRD. 2.3750631 -0.0048939 2 SYM.CRD. -0.0170584 -0.0200318 3 SYM.CRD. 0.4929992 0.0450681 4 SYM.CRD. -0.2619505 -0.0019300 5 SYM.CRD. -3.3781755 0.0147513 6 SYM.CRD. -1.6441207 -0.1216080 7 SYM.CRD. 0.0000000 0.0000000 8 SYM.CRD. 0.0000000 0.0000000 9 SYM.CRD. -0.7410262 0.0217674 10 SYM.CRD. 0.0597505 0.0159472 11 SYM.CRD. 0.0000000 0.0000000 12 SYM.CRD. -0.6898165 0.0535798 13 SYM.CRD. 0.0857635 0.0042863 14 SYM.CRD. 0.2215800 0.0544092 15 SYM.CRD. -0.0862398 0.0276951 16 SYM.CRD. 0.0516701 0.0740912 17 SYM.CRD. 0.3031154 -0.0421115 18 SYM.CRD. 0.0000000 0.0000000 19 SYM.CRD. 0.7946967 -0.0270116 20 SYM.CRD. 0.0000000 0.0000000 21 SYM.CRD. 0.0000000 0.0000000 MAXIMUM GRADIENT = 0.1216080 RMS GRADIENT = 0.0395230 HESSIAN UPDATED USING THE BFGS FORMULA RADIUS OF STEP TAKEN= 0.10365 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00041397 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000005 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 5 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 6 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 7 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 8 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 9 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 10 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 11 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 12 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 13 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 14 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 15 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 16 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 17 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 18 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 19 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 20 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 21 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.01386308 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.21611805 TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.91 , TOTAL = 4669.2 SECONDS ( 77.8 MIN) WALL CLOCK TIME: STEP = 0.91 , TOTAL = 8913.4 SECONDS ( 148.6 MIN) CPU UTILIZATION: STEP = 100.28%, TOTAL = 52.38% NSERCH= 82 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -1.2669739630 0.4782557789 0.0000000000 OXYGEN 8.0 0.4320635786 -0.6190457683 0.0000000000 CARBON 6.0 1.1205603005 -1.6893561767 0.0000000000 CARBON 6.0 0.4135088585 -2.7980583046 0.0000000000 CARBON 6.0 -1.7279099108 -1.2616190620 0.0000000000 OXYGEN 8.0 -2.1112487718 0.0697414384 0.0000000000 HYDROGEN 1.0 2.1979276900 -1.6691303119 0.0000000000 HYDROGEN 1.0 -2.5789847115 -1.9414121946 0.0000000000 HYDROGEN 1.0 0.3410053989 -3.8620841846 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -1.2669739630 0.4782557789 0.0000000000 OXYGEN 8.0 0.4320635786 -0.6190457683 0.0000000000 CARBON 6.0 1.1205603005 -1.6893561767 0.0000000000 CARBON 6.0 0.4135088585 -2.7980583046 0.0000000000 CARBON 6.0 -1.7279099108 -1.2616190620 0.0000000000 OXYGEN 8.0 -2.1112487718 0.0697414384 0.0000000000 HYDROGEN 1.0 2.1979276900 -1.6691303119 0.0000000000 HYDROGEN 1.0 -2.5789847115 -1.9414121946 0.0000000000 HYDROGEN 1.0 0.3410053989 -3.8620841846 0.0000000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 1 2 3.8221077 2.0225724 2 STRETCH 1 6 1.7724017 0.9379147 3 STRETCH 2 3 2.4049257 1.2726320 4 STRETCH 3 4 2.4849301 1.3149685 5 STRETCH 3 7 2.0362879 1.0775572 6 STRETCH 4 5 4.9805376 2.6355872 7 STRETCH 4 9 2.0153800 1.0664932 8 STRETCH 5 6 2.6181193 1.3854492 9 STRETCH 5 8 2.0583679 1.0892415 10 BEND 1 2 3 2.7158679 155.6077666 11 BEND 1 6 5 1.7411050 99.7579708 12 BEND 2 1 6 2.1174936 121.3234471 13 BEND 2 3 4 2.0022639 114.7212725 14 BEND 2 3 7 2.1236534 121.6763796 15 BEND 3 4 5 1.5161309 86.8679046 16 BEND 3 4 9 2.6419278 151.3713115 17 BEND 4 3 7 2.1572679 123.6023479 18 BEND 4 5 6 2.4735092 141.7216384 19 BEND 4 5 8 1.8452507 105.7250744 20 BEND 5 4 9 2.1251266 121.7607840 21 BEND 6 5 8 1.9644254 112.5532872 22 TORSION 1 2 3 4 0.0000000 0.0000000 23 TORSION 1 6 5 4 0.0000000 0.0000000 24 TORSION 2 1 6 5 0.0000000 0.0000000 25 TORSION 2 3 4 5 0.0000000 0.0000000 26 TORSION 3 2 1 6 0.0000000 0.0000000 27 TORSION 3 4 5 6 0.0000000 0.0000000 28 TORSION 7 3 4 9 0.0000000 0.0000000 29 TORSION 8 5 4 9 0.0000000 0.0000000 30 PLA.BEND 1 2 3 7 0.0000000 0.0000000 31 PLA.BEND 1 6 5 8 0.0000000 0.0000000 32 PLA.BEND 2 3 4 9 0.0000000 0.0000000 33 PLA.BEND 3 4 5 8 0.0000000 0.0000000 34 PLA.BEND 5 4 3 7 0.0000000 0.0000000 35 PLA.BEND 6 5 4 9 0.0000000 0.0000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ HYDROGEN OXYGEN CARBON CARBON 1 HYDROGEN 0.0000000 2.0225724 * 3.2247266 3.6821538 2 OXYGEN 2.0225724 * 0.0000000 1.2726320 * 2.1790915 * 3 CARBON 3.2247266 1.2726320 * 0.0000000 1.3149685 * 4 CARBON 3.6821538 2.1790915 * 1.3149685 * 0.0000000 5 CARBON 1.7998962 * 2.2535274 * 2.8804065 * 2.6355872 * 6 OXYGEN 0.9379147 * 2.6349318 * 3.6795400 3.8208214 7 HYDROGEN 4.0763722 2.0544960 * 1.0775572 * 2.1115466 * 8 HYDROGEN 2.7524835 * 3.2886266 3.7081216 3.1126934 9 HYDROGEN 4.6286228 3.2443165 2.3083442 * 1.0664932 * CARBON OXYGEN HYDROGEN HYDROGEN 1 HYDROGEN 1.7998962 * 0.9379147 * 4.0763722 2.7524835 * 2 OXYGEN 2.2535274 * 2.6349318 * 2.0544960 * 3.2886266 3 CARBON 2.8804065 * 3.6795400 1.0775572 * 3.7081216 4 CARBON 2.6355872 * 3.8208214 2.1115466 * 3.1126934 5 CARBON 0.0000000 1.3854492 * 3.9469312 1.0892415 * 6 OXYGEN 1.3854492 * 0.0000000 4.6467921 2.0648283 * 7 HYDROGEN 3.9469312 4.6467921 0.0000000 4.7846661 8 HYDROGEN 1.0892415 * 2.0648283 * 4.7846661 0.0000000 9 HYDROGEN 3.3230753 4.6338756 2.8735356 * 3.4950427 HYDROGEN 1 HYDROGEN 4.6286228 2 OXYGEN 3.2443165 3 CARBON 2.3083442 * 4 CARBON 1.0664932 * 5 CARBON 3.3230753 6 OXYGEN 4.6338756 7 HYDROGEN 2.8735356 * 8 HYDROGEN 3.4950427 9 HYDROGEN 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.21 , TOTAL = 4669.4 SECONDS ( 77.8 MIN) WALL CLOCK TIME: STEP = 0.21 , TOTAL = 8913.6 SECONDS ( 148.6 MIN) CPU UTILIZATION: STEP = 100.69%, TOTAL = 52.39% CONDITION NUMBER OF OVERLAP MATRIX IS: 3.09938751E+00 ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.53 , TOTAL = 4669.9 SECONDS ( 77.8 MIN) WALL CLOCK TIME: STEP = 0.53 , TOTAL = 8914.1 SECONDS ( 148.6 MIN) CPU UTILIZATION: STEP = 100.58%, TOTAL = 52.39% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.151999477 -265.151999477 0.007433 1.079E-04 1 0.0000 2 -265.152371860 -0.000372382 0.001999 4.119E-05 1 0.0000 3 -265.152410233 -0.000038373 0.000922 5.017E-06 1 0.0000 4 -265.152415083 -0.000004850 0.000399 5.700E-07 1 0.0000 5 -265.152415921 -0.000000838 0.000097 2.464E-07 1 0.0000 6 -265.152416034 -0.000000113 0.000086 2.113E-07 1 0.0000 7 -265.152416083 -0.000000049 0.000059 7.408E-08 1 0.0000 8 -265.152416105 -0.000000022 0.000025 7.267E-08 1 0.0000 9 -265.152416116 -0.000000011 0.000014 1.087E-08 1 0.0000 10 -265.152416118 -0.000000002 0.000006 1.630E-09 1 0.0000 11 -265.152416119 0.000000000 0.000002 4.660E-10 1 0.0000 12 -265.152416119 0.000000000 0.000001 1.715E-10 1 0.0000 13 -265.152416119 0.000000000 0.000000 6.158E-11 1 0.0000 14 -265.152416119 0.000000000 0.000000 2.715E-11 1 0.0000 15 -265.152416119 0.000000000 0.000000 9.249E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1524161189 AFTER 15 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 17.19 , TOTAL = 4687.1 SECONDS ( 78.1 MIN) WALL CLOCK TIME: STEP = 28.63 , TOTAL = 8942.8 SECONDS ( 149.0 MIN) CPU UTILIZATION: STEP = 60.04%, TOTAL = 52.41% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.17 , TOTAL = 4687.3 SECONDS ( 78.1 MIN) WALL CLOCK TIME: STEP = 0.33 , TOTAL = 8943.1 SECONDS ( 149.1 MIN) CPU UTILIZATION: STEP = 51.56%, TOTAL = 52.41% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.16 , TOTAL = 4687.5 SECONDS ( 78.1 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 8943.4 SECONDS ( 149.1 MIN) CPU UTILIZATION: STEP = 55.73%, TOTAL = 52.41% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.152484467 -265.152484467 0.000018 4.877E-09 1 0.0000 2 -265.152484470 -0.000000002 0.000010 1.786E-09 1 0.0000 3 -265.152484470 -0.000000001 0.000003 7.795E-10 1 0.0000 4 -265.152484470 0.000000000 0.000004 1.322E-10 1 0.0000 5 -265.152484470 0.000000000 0.000001 6.049E-11 1 0.0000 6 -265.152484471 0.000000000 0.000001 3.376E-11 1 0.0000 7 -265.152484471 0.000000000 0.000000 3.919E-11 1 0.0000 8 -265.152484471 0.000000000 0.000000 1.333E-11 1 0.0000 9 -265.152484471 0.000000000 0.000000 2.501E-12 1 0.0000 10 -265.152484471 0.000000000 0.000000 3.158E-13 1 0.0000 11 -265.152484471 0.000000000 0.000000 2.020E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1524844705 AFTER 11 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 10.80 , TOTAL = 4698.3 SECONDS ( 78.3 MIN) WALL CLOCK TIME: STEP = 21.23 , TOTAL = 8964.6 SECONDS ( 149.4 MIN) CPU UTILIZATION: STEP = 50.86%, TOTAL = 52.41% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.32 , TOTAL = 4698.6 SECONDS ( 78.3 MIN) WALL CLOCK TIME: STEP = 0.32 , TOTAL = 8964.9 SECONDS ( 149.4 MIN) CPU UTILIZATION: STEP = 100.07%, TOTAL = 52.41% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.33 , TOTAL = 4698.9 SECONDS ( 78.3 MIN) WALL CLOCK TIME: STEP = 0.32 , TOTAL = 8965.3 SECONDS ( 149.4 MIN) CPU UTILIZATION: STEP = 103.45%, TOTAL = 52.41% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.152552723 -265.152552723 0.000018 4.830E-09 1 0.0000 2 -265.152552726 -0.000000003 0.000010 1.837E-09 1 0.0000 3 -265.152552726 -0.000000001 0.000003 8.908E-10 1 0.0000 4 -265.152552726 0.000000000 0.000004 1.386E-10 1 0.0000 5 -265.152552726 0.000000000 0.000001 7.797E-11 1 0.0000 6 -265.152552727 0.000000000 0.000001 5.519E-11 1 0.0000 7 -265.152552727 0.000000000 0.000001 5.598E-11 1 0.0000 8 -265.152552727 0.000000000 0.000000 1.563E-11 1 0.0000 9 -265.152552727 0.000000000 0.000000 2.305E-12 1 0.0000 10 -265.152552727 0.000000000 0.000000 2.867E-13 1 0.0000 11 -265.152552727 0.000000000 0.000000 2.359E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1525527265 AFTER 11 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 12.03 , TOTAL = 4710.9 SECONDS ( 78.5 MIN) WALL CLOCK TIME: STEP = 22.60 , TOTAL = 8987.9 SECONDS ( 149.8 MIN) CPU UTILIZATION: STEP = 53.23%, TOTAL = 52.41% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.12 , TOTAL = 4711.1 SECONDS ( 78.5 MIN) WALL CLOCK TIME: STEP = 0.38 , TOTAL = 8988.2 SECONDS ( 149.8 MIN) CPU UTILIZATION: STEP = 31.69%, TOTAL = 52.41% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.13 , TOTAL = 4711.2 SECONDS ( 78.5 MIN) WALL CLOCK TIME: STEP = 0.34 , TOTAL = 8988.6 SECONDS ( 149.8 MIN) CPU UTILIZATION: STEP = 38.68%, TOTAL = 52.41% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.152349633 -265.152349633 0.000102 2.613E-08 1 0.0000 2 -265.152349663 -0.000000030 0.000032 1.129E-08 1 0.0000 3 -265.152349673 -0.000000010 0.000017 1.600E-08 1 0.0000 4 -265.152349678 -0.000000005 0.000015 2.234E-09 1 0.0000 5 -265.152349679 -0.000000001 0.000011 3.775E-09 1 0.0000 6 -265.152349680 -0.000000001 0.000004 2.797E-09 1 0.0000 7 -265.152349680 0.000000000 0.000002 6.093E-10 1 0.0000 8 -265.152349680 0.000000000 0.000001 1.003E-10 1 0.0000 9 -265.152349680 0.000000000 0.000000 9.520E-12 1 0.0000 10 -265.152349680 0.000000000 0.000000 4.705E-12 1 0.0000 11 -265.152349680 0.000000000 0.000000 2.826E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1523496799 AFTER 11 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 12.62 , TOTAL = 4723.8 SECONDS ( 78.7 MIN) WALL CLOCK TIME: STEP = 21.33 , TOTAL = 9009.9 SECONDS ( 150.2 MIN) CPU UTILIZATION: STEP = 59.16%, TOTAL = 52.43% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.30 , TOTAL = 4724.1 SECONDS ( 78.7 MIN) WALL CLOCK TIME: STEP = 0.30 , TOTAL = 9010.2 SECONDS ( 150.2 MIN) CPU UTILIZATION: STEP = 98.78%, TOTAL = 52.43% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.34 , TOTAL = 4724.4 SECONDS ( 78.7 MIN) WALL CLOCK TIME: STEP = 0.32 , TOTAL = 9010.5 SECONDS ( 150.2 MIN) CPU UTILIZATION: STEP = 106.23%, TOTAL = 52.43% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.152283159 -265.152283159 0.000074 1.144E-08 1 0.0000 2 -265.152283172 -0.000000012 0.000018 3.177E-09 1 0.0000 3 -265.152283176 -0.000000004 0.000013 8.539E-09 1 0.0000 4 -265.152283179 -0.000000003 0.000007 2.380E-09 1 0.0000 5 -265.152283179 -0.000000001 0.000005 2.636E-09 1 0.0000 6 -265.152283180 0.000000000 0.000002 6.699E-10 1 0.0000 7 -265.152283180 0.000000000 0.000001 1.899E-10 1 0.0000 8 -265.152283180 0.000000000 0.000001 2.744E-11 1 0.0000 9 -265.152283180 0.000000000 0.000000 1.553E-12 1 0.0000 10 -265.152283180 0.000000000 0.000000 1.320E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1522831800 AFTER 10 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 10.68 , TOTAL = 4735.1 SECONDS ( 78.9 MIN) WALL CLOCK TIME: STEP = 19.33 , TOTAL = 9029.9 SECONDS ( 150.5 MIN) CPU UTILIZATION: STEP = 55.26%, TOTAL = 52.44% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.27 , TOTAL = 4735.4 SECONDS ( 78.9 MIN) WALL CLOCK TIME: STEP = 0.28 , TOTAL = 9030.1 SECONDS ( 150.5 MIN) CPU UTILIZATION: STEP = 98.00%, TOTAL = 52.44% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.31 , TOTAL = 4735.7 SECONDS ( 78.9 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 9030.4 SECONDS ( 150.5 MIN) CPU UTILIZATION: STEP = 106.87%, TOTAL = 52.44% Norm(a2) = 0.2179593665 Norm(b2) = 0.1406817697 Norm(a1) = 0.2173902853 Norm(b1) = 0.1436614537 Alpha(a2,b2) = 0.8689835274 Alpha(a1,b1) = 0.8500701370 Alpha(a1,a2) = 0.9990099626 Alpha(b1,b2) = 0.9982493137 Alpha(a1,b2) = 0.8682738680 Alpha(a2,b1) = 0.8489417609 Lambda 1 = 1.1719814147 Lambda 2 = 2.1092275071 Lambda sc = 2.1745643386 Lambda = 2.1745643386 DELTA ENERGY IS 0.002657917897 NSERCH= 82 ENERGY= -265.2365069 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 HYDROGEN 1.0 -0.0147757 -0.0140963 0.0000000 2 OXYGEN 8.0 0.0084127 -0.0655722 0.0000000 3 CARBON 6.0 0.0595975 0.0521979 0.0000000 4 CARBON 6.0 -0.1014128 -0.0189083 0.0000000 5 CARBON 6.0 -0.0319559 -0.0276089 0.0000000 6 OXYGEN 8.0 0.0092544 0.0925465 0.0000000 7 HYDROGEN 1.0 -0.0005398 0.0171290 0.0000000 8 HYDROGEN 1.0 0.0401667 -0.0328727 0.0000000 9 HYDROGEN 1.0 0.0312529 -0.0028149 0.0000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 SYM.CRD. 2.3668629 -0.0024063 2 SYM.CRD. -0.0321037 -0.0138186 3 SYM.CRD. 0.4854458 0.0375533 4 SYM.CRD. -0.2667149 -0.0159914 5 SYM.CRD. -3.3941923 0.0071302 6 SYM.CRD. -1.6263462 -0.1025606 7 SYM.CRD. 0.0000000 0.0000000 8 SYM.CRD. 0.0000000 0.0000000 9 SYM.CRD. -0.7331061 0.0229365 10 SYM.CRD. 0.0862093 0.0094275 11 SYM.CRD. 0.0000000 0.0000000 12 SYM.CRD. -0.7097147 0.0341276 13 SYM.CRD. 0.0644073 0.0066980 14 SYM.CRD. 0.2359103 0.0407084 15 SYM.CRD. -0.0744019 0.0206976 16 SYM.CRD. 0.0501671 0.0586852 17 SYM.CRD. 0.2980802 -0.0295112 18 SYM.CRD. 0.0000000 0.0000000 19 SYM.CRD. 0.7860514 -0.0221960 20 SYM.CRD. 0.0000000 0.0000000 21 SYM.CRD. 0.0000000 0.0000000 MAXIMUM GRADIENT = 0.1025606 RMS GRADIENT = 0.0317354 HESSIAN UPDATED USING THE BFGS FORMULA RADIUS OF STEP TAKEN= 0.10197 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00042132 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000005 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 5 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.01413001 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.22352158 TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.15 , TOTAL = 4735.9 SECONDS ( 78.9 MIN) WALL CLOCK TIME: STEP = 0.16 , TOTAL = 9030.6 SECONDS ( 150.5 MIN) CPU UTILIZATION: STEP = 93.40%, TOTAL = 52.44% NSERCH= 83 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -1.2882440499 0.5112975692 0.0000000000 OXYGEN 8.0 0.4283118589 -0.6192302949 0.0000000000 CARBON 6.0 1.1213437924 -1.6905360553 0.0000000000 CARBON 6.0 0.4056446223 -2.7950155071 0.0000000000 CARBON 6.0 -1.7108547906 -1.2587624102 0.0000000000 OXYGEN 8.0 -2.1128498088 0.0634512116 0.0000000000 HYDROGEN 1.0 2.1982027778 -1.6690250809 0.0000000000 HYDROGEN 1.0 -2.5671648806 -1.9324146220 0.0000000000 HYDROGEN 1.0 0.3163694907 -3.8576648903 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -1.2882440499 0.5112975692 0.0000000000 OXYGEN 8.0 0.4283118589 -0.6192302949 0.0000000000 CARBON 6.0 1.1213437924 -1.6905360553 0.0000000000 CARBON 6.0 0.4056446223 -2.7950155071 0.0000000000 CARBON 6.0 -1.7108547906 -1.2587624102 0.0000000000 OXYGEN 8.0 -2.1128498088 0.0634512116 0.0000000000 HYDROGEN 1.0 2.1982027778 -1.6690250809 0.0000000000 HYDROGEN 1.0 -2.5671648806 -1.9324146220 0.0000000000 HYDROGEN 1.0 0.3163694907 -3.8576648903 0.0000000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 1 2 3.8841374 2.0553971 2 STRETCH 1 6 1.7732650 0.9383715 3 STRETCH 2 3 2.4111521 1.2759268 4 STRETCH 3 4 2.4870547 1.3160928 5 STRETCH 3 7 2.0353744 1.0770738 6 STRETCH 4 5 4.9421459 2.6152712 7 STRETCH 4 9 2.0151903 1.0663929 8 STRETCH 5 6 2.6115499 1.3819728 9 STRETCH 5 8 2.0589120 1.0895294 10 BEND 1 2 3 2.7273908 156.2679846 11 BEND 1 6 5 1.7731778 101.5956035 12 BEND 2 1 6 2.0616607 118.1244590 13 BEND 2 3 4 1.9924313 114.1579031 14 BEND 2 3 7 2.1250190 121.7546188 15 BEND 3 4 5 1.5178994 86.9692297 16 BEND 3 4 9 2.6504420 151.8591380 17 BEND 4 3 7 2.1657351 124.0874782 18 BEND 4 5 6 2.4938106 142.8848203 19 BEND 4 5 8 1.8471566 105.8342777 20 BEND 5 4 9 2.1148439 121.1716323 21 BEND 6 5 8 1.9422181 111.2809020 22 TORSION 1 2 3 4 0.0000000 0.0000000 23 TORSION 1 6 5 4 0.0000000 0.0000000 24 TORSION 2 1 6 5 0.0000000 0.0000000 25 TORSION 2 3 4 5 0.0000000 0.0000000 26 TORSION 3 2 1 6 0.0000000 0.0000000 27 TORSION 3 4 5 6 0.0000000 0.0000000 28 TORSION 7 3 4 9 0.0000000 0.0000000 29 TORSION 8 5 4 9 0.0000000 0.0000012 30 PLA.BEND 1 2 3 7 0.0000000 0.0000000 31 PLA.BEND 1 6 5 8 0.0000000 0.0000000 32 PLA.BEND 2 3 4 9 0.0000000 0.0000000 33 PLA.BEND 3 4 5 8 0.0000000 0.0000000 34 PLA.BEND 5 4 3 7 0.0000000 0.0000000 35 PLA.BEND 6 5 4 9 0.0000000 0.0000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ HYDROGEN OXYGEN CARBON CARBON 1 HYDROGEN 0.0000000 2.0553971 * 3.2640749 3.7149650 2 OXYGEN 2.0553971 * 0.0000000 1.2759268 * 2.1759033 * 3 CARBON 3.2640749 1.2759268 * 0.0000000 1.3160928 * 4 CARBON 3.7149650 2.1759033 * 1.3160928 * 0.0000000 5 CARBON 1.8198110 * 2.2327193 * 2.8649219 * 2.6152712 * 6 OXYGEN 0.9383715 * 2.6312652 * 3.6791955 3.8096780 7 HYDROGEN 4.1120698 2.0578102 * 1.0770738 * 2.1168654 * 8 HYDROGEN 2.7581457 * 3.2706779 3.6964309 3.0954283 9 HYDROGEN 4.6543117 3.2403688 2.3118025 * 1.0663929 * CARBON OXYGEN HYDROGEN HYDROGEN 1 HYDROGEN 1.8198110 * 0.9383715 * 4.1120698 2.7581457 * 2 OXYGEN 2.2327193 * 2.6312652 * 2.0578102 * 3.2706779 3 CARBON 2.8649219 * 3.6791955 1.0770738 * 3.6964309 4 CARBON 2.6152712 * 3.8096780 2.1168654 * 3.0954283 5 CARBON 0.0000000 1.3819728 * 3.9305275 1.0895294 * 6 OXYGEN 1.3819728 * 0.0000000 4.6461434 2.0469203 * 7 HYDROGEN 3.9305275 4.6461434 0.0000000 4.7726411 8 HYDROGEN 1.0895294 * 2.0469203 * 4.7726411 0.0000000 9 HYDROGEN 3.2960480 4.6126194 2.8864235 * 3.4671832 HYDROGEN 1 HYDROGEN 4.6543117 2 OXYGEN 3.2403688 3 CARBON 2.3118025 * 4 CARBON 1.0663929 * 5 CARBON 3.2960480 6 OXYGEN 4.6126194 7 HYDROGEN 2.8864235 * 8 HYDROGEN 3.4671832 9 HYDROGEN 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.22 , TOTAL = 4736.1 SECONDS ( 78.9 MIN) WALL CLOCK TIME: STEP = 0.21 , TOTAL = 9030.8 SECONDS ( 150.5 MIN) CPU UTILIZATION: STEP = 106.06%, TOTAL = 52.44% CONDITION NUMBER OF OVERLAP MATRIX IS: 3.10370476E+00 ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.46 , TOTAL = 4736.5 SECONDS ( 78.9 MIN) WALL CLOCK TIME: STEP = 0.46 , TOTAL = 9031.2 SECONDS ( 150.5 MIN) CPU UTILIZATION: STEP = 100.23%, TOTAL = 52.45% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.153951996 -265.153951996 0.008092 1.035E-04 1 0.0000 2 -265.154310249 -0.000358253 0.002080 3.996E-05 1 0.0000 3 -265.154346831 -0.000036582 0.001086 4.978E-06 1 0.0000 4 -265.154352141 -0.000005309 0.000421 8.085E-07 1 0.0000 5 -265.154353137 -0.000000996 0.000137 8.695E-07 1 0.0000 6 -265.154353489 -0.000000352 0.000174 1.372E-06 1 0.0000 7 -265.154353715 -0.000000226 0.000100 4.137E-07 1 0.0000 8 -265.154353794 -0.000000079 0.000045 1.186E-07 1 0.0000 9 -265.154353815 -0.000000020 0.000016 1.225E-08 1 0.0000 10 -265.154353817 -0.000000002 0.000006 2.429E-09 1 0.0000 11 -265.154353818 0.000000000 0.000002 1.597E-09 1 0.0000 12 -265.154353818 0.000000000 0.000001 6.533E-10 1 0.0000 13 -265.154353818 0.000000000 0.000000 2.519E-10 1 0.0000 14 -265.154353818 0.000000000 0.000000 7.371E-11 1 0.0000 15 -265.154353818 0.000000000 0.000000 1.313E-11 1 0.0000 16 -265.154353818 0.000000000 0.000000 1.563E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1543538177 AFTER 16 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 16.81 , TOTAL = 4753.3 SECONDS ( 79.2 MIN) WALL CLOCK TIME: STEP = 31.50 , TOTAL = 9062.7 SECONDS ( 151.0 MIN) CPU UTILIZATION: STEP = 53.37%, TOTAL = 52.45% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.30 , TOTAL = 4753.6 SECONDS ( 79.2 MIN) WALL CLOCK TIME: STEP = 0.31 , TOTAL = 9063.1 SECONDS ( 151.1 MIN) CPU UTILIZATION: STEP = 98.19%, TOTAL = 52.45% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.33 , TOTAL = 4754.0 SECONDS ( 79.2 MIN) WALL CLOCK TIME: STEP = 0.32 , TOTAL = 9063.4 SECONDS ( 151.1 MIN) CPU UTILIZATION: STEP = 103.44%, TOTAL = 52.45% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.154421436 -265.154421436 0.000019 4.596E-09 1 0.0000 2 -265.154421438 -0.000000002 0.000010 1.434E-09 1 0.0000 3 -265.154421438 0.000000000 0.000002 4.509E-10 1 0.0000 4 -265.154421439 0.000000000 0.000003 8.494E-11 1 0.0000 5 -265.154421439 0.000000000 0.000001 4.903E-11 1 0.0000 6 -265.154421439 0.000000000 0.000000 8.278E-12 1 0.0000 7 -265.154421439 0.000000000 0.000000 1.620E-11 1 0.0000 8 -265.154421439 0.000000000 0.000000 8.022E-12 1 0.0000 9 -265.154421439 0.000000000 0.000000 2.630E-12 1 0.0000 10 -265.154421439 0.000000000 0.000000 2.678E-13 1 0.0000 11 -265.154421439 0.000000000 0.000000 5.844E-14 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1544214386 AFTER 11 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 10.96 , TOTAL = 4764.9 SECONDS ( 79.4 MIN) WALL CLOCK TIME: STEP = 20.81 , TOTAL = 9084.2 SECONDS ( 151.4 MIN) CPU UTILIZATION: STEP = 52.67%, TOTAL = 52.45% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.14 , TOTAL = 4765.1 SECONDS ( 79.4 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 9084.5 SECONDS ( 151.4 MIN) CPU UTILIZATION: STEP = 48.53%, TOTAL = 52.45% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.15 , TOTAL = 4765.2 SECONDS ( 79.4 MIN) WALL CLOCK TIME: STEP = 0.26 , TOTAL = 9084.7 SECONDS ( 151.4 MIN) CPU UTILIZATION: STEP = 58.56%, TOTAL = 52.45% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.154488961 -265.154488961 0.000019 4.583E-09 1 0.0000 2 -265.154488963 -0.000000002 0.000010 1.479E-09 1 0.0000 3 -265.154488964 0.000000000 0.000002 5.073E-10 1 0.0000 4 -265.154488964 0.000000000 0.000003 9.824E-11 1 0.0000 5 -265.154488964 0.000000000 0.000001 5.528E-11 1 0.0000 6 -265.154488964 0.000000000 0.000001 1.331E-11 1 0.0000 7 -265.154488964 0.000000000 0.000000 2.888E-11 1 0.0000 8 -265.154488964 0.000000000 0.000000 1.064E-11 1 0.0000 9 -265.154488964 0.000000000 0.000000 2.914E-12 1 0.0000 10 -265.154488964 0.000000000 0.000000 2.268E-13 1 0.0000 11 -265.154488964 0.000000000 0.000000 6.376E-14 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1544889638 AFTER 11 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 11.69 , TOTAL = 4776.9 SECONDS ( 79.6 MIN) WALL CLOCK TIME: STEP = 20.79 , TOTAL = 9105.5 SECONDS ( 151.8 MIN) CPU UTILIZATION: STEP = 56.23%, TOTAL = 52.46% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.15 , TOTAL = 4777.1 SECONDS ( 79.6 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 9105.8 SECONDS ( 151.8 MIN) CPU UTILIZATION: STEP = 51.62%, TOTAL = 52.46% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.15 , TOTAL = 4777.2 SECONDS ( 79.6 MIN) WALL CLOCK TIME: STEP = 0.28 , TOTAL = 9106.1 SECONDS ( 151.8 MIN) CPU UTILIZATION: STEP = 54.33%, TOTAL = 52.46% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.154287723 -265.154287723 0.000094 2.377E-08 1 0.0000 2 -265.154287750 -0.000000027 0.000031 1.043E-08 1 0.0000 3 -265.154287759 -0.000000009 0.000015 1.431E-08 1 0.0000 4 -265.154287764 -0.000000004 0.000015 2.037E-09 1 0.0000 5 -265.154287765 -0.000000001 0.000010 3.409E-09 1 0.0000 6 -265.154287765 -0.000000001 0.000004 2.926E-09 1 0.0000 7 -265.154287766 0.000000000 0.000002 5.473E-10 1 0.0000 8 -265.154287766 0.000000000 0.000001 1.038E-10 1 0.0000 9 -265.154287766 0.000000000 0.000000 6.681E-12 1 0.0000 10 -265.154287766 0.000000000 0.000000 2.962E-12 1 0.0000 11 -265.154287766 0.000000000 0.000000 1.713E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1542877658 AFTER 11 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 10.92 , TOTAL = 4788.1 SECONDS ( 79.8 MIN) WALL CLOCK TIME: STEP = 22.52 , TOTAL = 9128.6 SECONDS ( 152.1 MIN) CPU UTILIZATION: STEP = 48.50%, TOTAL = 52.45% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.15 , TOTAL = 4788.3 SECONDS ( 79.8 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 9128.9 SECONDS ( 152.1 MIN) CPU UTILIZATION: STEP = 51.82%, TOTAL = 52.45% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.16 , TOTAL = 4788.4 SECONDS ( 79.8 MIN) WALL CLOCK TIME: STEP = 0.30 , TOTAL = 9129.2 SECONDS ( 152.2 MIN) CPU UTILIZATION: STEP = 52.78%, TOTAL = 52.45% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.154221636 -265.154221636 0.000081 1.308E-08 1 0.0000 2 -265.154221651 -0.000000015 0.000020 3.760E-09 1 0.0000 3 -265.154221656 -0.000000005 0.000014 1.037E-08 1 0.0000 4 -265.154221659 -0.000000004 0.000008 2.728E-09 1 0.0000 5 -265.154221660 -0.000000001 0.000006 3.368E-09 1 0.0000 6 -265.154221661 0.000000000 0.000002 9.122E-10 1 0.0000 7 -265.154221661 0.000000000 0.000001 2.473E-10 1 0.0000 8 -265.154221661 0.000000000 0.000001 3.022E-11 1 0.0000 9 -265.154221661 0.000000000 0.000000 1.465E-12 1 0.0000 10 -265.154221661 0.000000000 0.000000 1.250E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1542216607 AFTER 10 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 10.32 , TOTAL = 4798.8 SECONDS ( 80.0 MIN) WALL CLOCK TIME: STEP = 19.58 , TOTAL = 9148.8 SECONDS ( 152.5 MIN) CPU UTILIZATION: STEP = 52.70%, TOTAL = 52.45% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.31 , TOTAL = 4799.1 SECONDS ( 80.0 MIN) WALL CLOCK TIME: STEP = 0.32 , TOTAL = 9149.1 SECONDS ( 152.5 MIN) CPU UTILIZATION: STEP = 97.58%, TOTAL = 52.45% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.30 , TOTAL = 4799.4 SECONDS ( 80.0 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 9149.4 SECONDS ( 152.5 MIN) CPU UTILIZATION: STEP = 102.36%, TOTAL = 52.46% Norm(a2) = 0.2204926524 Norm(b2) = 0.1410922535 Norm(a1) = 0.2179593665 Norm(b1) = 0.1406817697 Alpha(a2,b2) = 0.8391571086 Alpha(a1,b1) = 0.8689835274 Alpha(a1,a2) = 0.9987213791 Alpha(b1,b2) = 0.9980535097 Alpha(a1,b2) = 0.8595332811 Alpha(a2,b1) = 0.8474747755 Lambda 1 = 1.0084741556 Lambda 2 = 2.5084484870 Lambda sc = 2.5075796637 Lambda = 2.5075796637 DELTA ENERGY IS 0.002195242981 NSERCH= 83 ENERGY= -265.2379766 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 HYDROGEN 1.0 -0.0168877 -0.0086762 0.0000000 2 OXYGEN 8.0 0.0180383 -0.0833403 0.0000000 3 CARBON 6.0 0.0724439 0.0817807 0.0000000 4 CARBON 6.0 -0.1446342 -0.0319286 0.0000000 5 CARBON 6.0 -0.0370550 -0.0363516 0.0000000 6 OXYGEN 8.0 0.0162745 0.0999216 0.0000000 7 HYDROGEN 1.0 0.0000737 0.0220767 0.0000000 8 HYDROGEN 1.0 0.0508592 -0.0393418 0.0000000 9 HYDROGEN 1.0 0.0408875 -0.0041405 0.0000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 SYM.CRD. 2.3591990 0.0000532 2 SYM.CRD. -0.0454171 -0.0249008 3 SYM.CRD. 0.4767337 0.0397322 4 SYM.CRD. -0.2712956 -0.0062441 5 SYM.CRD. -3.4103269 0.0110338 6 SYM.CRD. -1.6090548 -0.1186820 7 SYM.CRD. 0.0000000 0.0000000 8 SYM.CRD. 0.0000000 0.0000000 9 SYM.CRD. -0.7248893 0.0246470 10 SYM.CRD. 0.1126682 0.0199225 11 SYM.CRD. 0.0000000 0.0000000 12 SYM.CRD. -0.7292480 0.0523345 13 SYM.CRD. 0.0428541 0.0041702 14 SYM.CRD. 0.2500903 0.0558705 15 SYM.CRD. -0.0633687 0.0300691 16 SYM.CRD. 0.0486691 0.0764052 17 SYM.CRD. 0.2929079 -0.0488517 18 SYM.CRD. 0.0000000 0.0000000 19 SYM.CRD. 0.7787061 -0.0274425 20 SYM.CRD. 0.0000000 0.0000000 21 SYM.CRD. 0.0000000 0.0000000 MAXIMUM GRADIENT = 0.1186820 RMS GRADIENT = 0.0397663 HESSIAN UPDATED USING THE BFGS FORMULA RADIUS OF STEP TAKEN= 0.10073 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00043314 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000006 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 5 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 6 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.01445958 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.24016341 TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.19 , TOTAL = 4799.6 SECONDS ( 80.0 MIN) WALL CLOCK TIME: STEP = 0.19 , TOTAL = 9149.6 SECONDS ( 152.5 MIN) CPU UTILIZATION: STEP = 98.61%, TOTAL = 52.46% NSERCH= 84 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -1.3090734322 0.5427981615 0.0000000000 OXYGEN 8.0 0.4246627255 -0.6183126272 0.0000000000 CARBON 6.0 1.1224376630 -1.6914123474 0.0000000000 CARBON 6.0 0.3966155384 -2.7915375836 0.0000000000 CARBON 6.0 -1.6955523783 -1.2561742653 0.0000000000 OXYGEN 8.0 -2.1124225707 0.0556224396 0.0000000000 HYDROGEN 1.0 2.1987687740 -1.6692286928 0.0000000000 HYDROGEN 1.0 -2.5592453187 -1.9208337464 0.0000000000 HYDROGEN 1.0 0.2921271386 -3.8526523126 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -1.3090734322 0.5427981615 0.0000000000 OXYGEN 8.0 0.4246627255 -0.6183126272 0.0000000000 CARBON 6.0 1.1224376630 -1.6914123474 0.0000000000 CARBON 6.0 0.3966155384 -2.7915375836 0.0000000000 CARBON 6.0 -1.6955523783 -1.2561742653 0.0000000000 OXYGEN 8.0 -2.1124225707 0.0556224396 0.0000000000 HYDROGEN 1.0 2.1987687740 -1.6692286928 0.0000000000 HYDROGEN 1.0 -2.5592453187 -1.9208337464 0.0000000000 HYDROGEN 1.0 0.2921271386 -3.8526523126 0.0000000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 1 2 3.9431565 2.0866287 2 STRETCH 1 6 1.7754476 0.9395265 3 STRETCH 2 3 2.4188735 1.2800128 4 STRETCH 3 4 2.4906368 1.3179884 5 STRETCH 3 7 2.0344028 1.0765597 6 STRETCH 4 5 4.9040145 2.5950929 7 STRETCH 4 9 2.0149143 1.0662468 8 STRETCH 5 6 2.6010974 1.3764416 9 STRETCH 5 8 2.0594873 1.0898338 10 BEND 1 2 3 2.7374526 156.8444818 11 BEND 1 6 5 1.8082380 103.6044052 12 BEND 2 1 6 2.0063473 114.9552321 13 BEND 2 3 4 1.9818390 113.5510116 14 BEND 2 3 7 2.1267344 121.8529060 15 BEND 3 4 5 1.5209116 87.1418142 16 BEND 3 4 9 2.6565386 152.2084501 17 BEND 4 3 7 2.1746119 124.5960824 18 BEND 4 5 6 2.5115821 143.9030551 19 BEND 4 5 8 1.8526004 106.1461836 20 BEND 5 4 9 2.1057351 120.6497357 21 BEND 6 5 8 1.9190028 109.9507613 22 TORSION 1 2 3 4 0.0000000 0.0000000 23 TORSION 1 6 5 4 0.0000000 0.0000000 24 TORSION 2 1 6 5 0.0000000 0.0000000 25 TORSION 2 3 4 5 0.0000000 0.0000000 26 TORSION 3 2 1 6 0.0000000 0.0000000 27 TORSION 3 4 5 6 0.0000000 0.0000000 28 TORSION 7 3 4 9 0.0000000 0.0000000 29 TORSION 8 5 4 9 0.0000000 0.0000000 30 PLA.BEND 1 2 3 7 0.0000000 0.0000000 31 PLA.BEND 1 6 5 8 0.0000000 0.0000000 32 PLA.BEND 2 3 4 9 0.0000000 0.0000000 33 PLA.BEND 3 4 5 8 0.0000000 0.0000000 34 PLA.BEND 5 4 3 7 0.0000000 0.0000000 35 PLA.BEND 6 5 4 9 0.0000000 0.0000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ HYDROGEN OXYGEN CARBON CARBON 1 HYDROGEN 0.0000000 2.0866287 * 3.3021119 3.7452863 2 OXYGEN 2.0866287 * 0.0000000 1.2800128 * 2.1734059 * 3 CARBON 3.3021119 1.2800128 * 0.0000000 1.3179884 * 4 CARBON 3.7452863 2.1734059 * 1.3179884 * 0.0000000 5 CARBON 1.8400184 * 2.2140866 * 2.8514032 * 2.5950929 * 6 OXYGEN 0.9395265 * 2.6250696 * 3.6764727 3.7949430 7 HYDROGEN 4.1470495 2.0620080 * 1.0765597 * 2.1230482 * 8 HYDROGEN 2.7626820 * 3.2558054 3.6888242 3.0814345 9 HYDROGEN 4.6780154 3.2370540 2.3152481 * 1.0662468 * CARBON OXYGEN HYDROGEN HYDROGEN 1 HYDROGEN 1.8400184 * 0.9395265 * 4.1470495 2.7626820 * 2 OXYGEN 2.2140866 * 2.6250696 * 2.0620080 * 3.2558054 3 CARBON 2.8514032 * 3.6764727 1.0765597 * 3.6888242 4 CARBON 2.5950929 * 3.7949430 2.1230482 * 3.0814345 5 CARBON 0.0000000 1.3764416 * 3.9161654 1.0898338 * 6 OXYGEN 1.3764416 * 0.0000000 4.6434343 2.0263340 * 7 HYDROGEN 3.9161654 4.6434343 0.0000000 4.7646619 8 HYDROGEN 1.0898338 * 2.0263340 * 4.7646619 0.0000000 9 HYDROGEN 3.2699493 4.5887330 2.8987275 * 3.4441614 HYDROGEN 1 HYDROGEN 4.6780154 2 OXYGEN 3.2370540 3 CARBON 2.3152481 * 4 CARBON 1.0662468 * 5 CARBON 3.2699493 6 OXYGEN 4.5887330 7 HYDROGEN 2.8987275 * 8 HYDROGEN 3.4441614 9 HYDROGEN 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.21 , TOTAL = 4799.8 SECONDS ( 80.0 MIN) WALL CLOCK TIME: STEP = 0.21 , TOTAL = 9149.8 SECONDS ( 152.5 MIN) CPU UTILIZATION: STEP = 100.76%, TOTAL = 52.46% CONDITION NUMBER OF OVERLAP MATRIX IS: 3.10572260E+00 ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.55 , TOTAL = 4800.3 SECONDS ( 80.0 MIN) WALL CLOCK TIME: STEP = 0.54 , TOTAL = 9150.3 SECONDS ( 152.5 MIN) CPU UTILIZATION: STEP = 101.51%, TOTAL = 52.46% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.156226216 -265.156226216 0.009023 1.027E-04 1 0.0000 2 -265.156582992 -0.000356776 0.002358 4.074E-05 1 0.0000 3 -265.156619333 -0.000036341 0.000996 5.132E-06 1 0.0000 4 -265.156624220 -0.000004887 0.000431 9.211E-07 1 0.0000 5 -265.156625269 -0.000001049 0.000143 1.206E-06 1 0.0000 6 -265.156625649 -0.000000380 0.000178 1.959E-06 1 0.0000 7 -265.156625896 -0.000000248 0.000100 5.433E-07 1 0.0000 8 -265.156625982 -0.000000086 0.000053 1.216E-07 1 0.0000 9 -265.156626003 -0.000000021 0.000018 1.154E-08 1 0.0000 10 -265.156626006 -0.000000003 0.000006 1.152E-09 1 0.0000 11 -265.156626006 0.000000000 0.000002 6.376E-10 1 0.0000 12 -265.156626006 0.000000000 0.000001 2.087E-10 1 0.0000 13 -265.156626006 0.000000000 0.000000 6.561E-11 1 0.0000 14 -265.156626006 0.000000000 0.000000 2.011E-11 1 0.0000 15 -265.156626006 0.000000000 0.000000 6.478E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1566260061 AFTER 15 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 14.87 , TOTAL = 4815.2 SECONDS ( 80.3 MIN) WALL CLOCK TIME: STEP = 29.18 , TOTAL = 9179.5 SECONDS ( 153.0 MIN) CPU UTILIZATION: STEP = 50.95%, TOTAL = 52.46% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.15 , TOTAL = 4815.3 SECONDS ( 80.3 MIN) WALL CLOCK TIME: STEP = 0.31 , TOTAL = 9179.8 SECONDS ( 153.0 MIN) CPU UTILIZATION: STEP = 47.85%, TOTAL = 52.46% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.17 , TOTAL = 4815.5 SECONDS ( 80.3 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 9180.1 SECONDS ( 153.0 MIN) CPU UTILIZATION: STEP = 57.81%, TOTAL = 52.46% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.156692892 -265.156692892 0.000021 5.690E-09 1 0.0000 2 -265.156692895 -0.000000003 0.000011 2.284E-09 1 0.0000 3 -265.156692896 -0.000000001 0.000003 1.205E-09 1 0.0000 4 -265.156692896 0.000000000 0.000005 1.422E-10 1 0.0000 5 -265.156692896 0.000000000 0.000001 1.061E-10 1 0.0000 6 -265.156692896 0.000000000 0.000001 1.123E-10 1 0.0000 7 -265.156692896 0.000000000 0.000001 8.114E-11 1 0.0000 8 -265.156692896 0.000000000 0.000000 1.893E-11 1 0.0000 9 -265.156692896 0.000000000 0.000000 1.572E-12 1 0.0000 10 -265.156692896 0.000000000 0.000000 1.576E-13 1 0.0000 11 -265.156692896 0.000000000 0.000000 1.355E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1566928963 AFTER 11 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 11.98 , TOTAL = 4827.5 SECONDS ( 80.5 MIN) WALL CLOCK TIME: STEP = 21.18 , TOTAL = 9201.3 SECONDS ( 153.4 MIN) CPU UTILIZATION: STEP = 56.55%, TOTAL = 52.47% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.31 , TOTAL = 4827.8 SECONDS ( 80.5 MIN) WALL CLOCK TIME: STEP = 0.31 , TOTAL = 9201.6 SECONDS ( 153.4 MIN) CPU UTILIZATION: STEP = 98.58%, TOTAL = 52.47% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.26 , TOTAL = 4828.1 SECONDS ( 80.5 MIN) WALL CLOCK TIME: STEP = 0.26 , TOTAL = 9201.9 SECONDS ( 153.4 MIN) CPU UTILIZATION: STEP = 101.52%, TOTAL = 52.47% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.156759691 -265.156759691 0.000023 5.774E-09 1 0.0000 2 -265.156759694 -0.000000003 0.000011 2.563E-09 1 0.0000 3 -265.156759695 -0.000000001 0.000004 1.690E-09 1 0.0000 4 -265.156759695 0.000000000 0.000005 1.719E-10 1 0.0000 5 -265.156759695 0.000000000 0.000002 2.064E-10 1 0.0000 6 -265.156759695 0.000000000 0.000001 1.992E-10 1 0.0000 7 -265.156759695 0.000000000 0.000001 1.197E-10 1 0.0000 8 -265.156759695 0.000000000 0.000000 2.330E-11 1 0.0000 9 -265.156759695 0.000000000 0.000000 1.389E-12 1 0.0000 10 -265.156759695 0.000000000 0.000000 1.521E-13 1 0.0000 11 -265.156759695 0.000000000 0.000000 1.713E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1567596952 AFTER 11 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 11.54 , TOTAL = 4839.6 SECONDS ( 80.7 MIN) WALL CLOCK TIME: STEP = 21.47 , TOTAL = 9223.3 SECONDS ( 153.7 MIN) CPU UTILIZATION: STEP = 53.75%, TOTAL = 52.47% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.28 , TOTAL = 4839.9 SECONDS ( 80.7 MIN) WALL CLOCK TIME: STEP = 0.28 , TOTAL = 9223.6 SECONDS ( 153.7 MIN) CPU UTILIZATION: STEP = 98.44%, TOTAL = 52.47% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.26 , TOTAL = 4840.1 SECONDS ( 80.7 MIN) WALL CLOCK TIME: STEP = 0.26 , TOTAL = 9223.9 SECONDS ( 153.7 MIN) CPU UTILIZATION: STEP = 101.51%, TOTAL = 52.47% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.156560365 -265.156560365 0.000109 2.914E-08 1 0.0000 2 -265.156560399 -0.000000034 0.000035 1.312E-08 1 0.0000 3 -265.156560410 -0.000000011 0.000017 1.954E-08 1 0.0000 4 -265.156560416 -0.000000006 0.000017 2.714E-09 1 0.0000 5 -265.156560417 -0.000000001 0.000012 4.960E-09 1 0.0000 6 -265.156560418 -0.000000001 0.000005 4.282E-09 1 0.0000 7 -265.156560419 0.000000000 0.000002 6.615E-10 1 0.0000 8 -265.156560419 0.000000000 0.000001 1.090E-10 1 0.0000 9 -265.156560419 0.000000000 0.000000 5.182E-12 1 0.0000 10 -265.156560419 0.000000000 0.000000 2.228E-12 1 0.0000 11 -265.156560419 0.000000000 0.000000 1.146E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1565604187 AFTER 11 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 10.59 , TOTAL = 4850.7 SECONDS ( 80.8 MIN) WALL CLOCK TIME: STEP = 22.87 , TOTAL = 9246.7 SECONDS ( 154.1 MIN) CPU UTILIZATION: STEP = 46.31%, TOTAL = 52.46% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.31 , TOTAL = 4851.1 SECONDS ( 80.9 MIN) WALL CLOCK TIME: STEP = 0.31 , TOTAL = 9247.1 SECONDS ( 154.1 MIN) CPU UTILIZATION: STEP = 101.13%, TOTAL = 52.46% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.31 , TOTAL = 4851.4 SECONDS ( 80.9 MIN) WALL CLOCK TIME: STEP = 0.30 , TOTAL = 9247.3 SECONDS ( 154.1 MIN) CPU UTILIZATION: STEP = 104.70%, TOTAL = 52.46% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.156494749 -265.156494749 0.000069 1.049E-08 1 0.0000 2 -265.156494760 -0.000000011 0.000018 3.169E-09 1 0.0000 3 -265.156494764 -0.000000004 0.000012 9.021E-09 1 0.0000 4 -265.156494766 -0.000000003 0.000008 2.316E-09 1 0.0000 5 -265.156494767 -0.000000001 0.000005 2.885E-09 1 0.0000 6 -265.156494768 0.000000000 0.000002 6.058E-10 1 0.0000 7 -265.156494768 0.000000000 0.000001 1.659E-10 1 0.0000 8 -265.156494768 0.000000000 0.000000 2.293E-11 1 0.0000 9 -265.156494768 0.000000000 0.000000 1.736E-12 1 0.0000 10 -265.156494768 0.000000000 0.000000 1.524E-13 1 0.0000 11 -265.156494768 0.000000000 0.000000 9.566E-14 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1564947676 AFTER 11 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 10.52 , TOTAL = 4861.9 SECONDS ( 81.0 MIN) WALL CLOCK TIME: STEP = 22.02 , TOTAL = 9269.4 SECONDS ( 154.5 MIN) CPU UTILIZATION: STEP = 47.77%, TOTAL = 52.45% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.08 , TOTAL = 4862.0 SECONDS ( 81.0 MIN) WALL CLOCK TIME: STEP = 0.34 , TOTAL = 9269.7 SECONDS ( 154.5 MIN) CPU UTILIZATION: STEP = 23.56%, TOTAL = 52.45% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.09 , TOTAL = 4862.1 SECONDS ( 81.0 MIN) WALL CLOCK TIME: STEP = 0.28 , TOTAL = 9270.0 SECONDS ( 154.5 MIN) CPU UTILIZATION: STEP = 32.71%, TOTAL = 52.45% Norm(a2) = 0.2203504530 Norm(b2) = 0.1351049259 Norm(a1) = 0.2204926524 Norm(b1) = 0.1410922535 Alpha(a2,b2) = 0.9007743796 Alpha(a1,b1) = 0.8391571086 Alpha(a1,a2) = 0.9977752710 Alpha(b1,b2) = 0.9937869180 Alpha(a1,b2) = 0.8871334599 Alpha(a2,b1) = 0.8530507415 Lambda 1 = 1.2823834566 Lambda 2 = 1.7971525762 Lambda sc = 1.9250143745 Lambda = 1.9250143745 DELTA ENERGY IS 0.001844628048 NSERCH= 84 ENERGY= -265.2414012 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 HYDROGEN 1.0 -0.0131383 -0.0100872 0.0000000 2 OXYGEN 8.0 0.0008188 -0.0507759 0.0000000 3 CARBON 6.0 0.0536494 0.0369957 0.0000000 4 CARBON 6.0 -0.0690872 -0.0169119 0.0000000 5 CARBON 6.0 -0.0207535 -0.0214964 0.0000000 6 OXYGEN 8.0 0.0009070 0.0753083 0.0000000 7 HYDROGEN 1.0 -0.0005078 0.0124556 0.0000000 8 HYDROGEN 1.0 0.0276876 -0.0230801 0.0000000 9 HYDROGEN 1.0 0.0204241 -0.0024081 0.0000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 SYM.CRD. 2.3529867 0.0035510 2 SYM.CRD. -0.0574890 -0.0115249 3 SYM.CRD. 0.4682204 0.0304202 4 SYM.CRD. -0.2738515 -0.0204055 5 SYM.CRD. -3.4262413 -0.0017236 6 SYM.CRD. -1.5893050 -0.0771926 7 SYM.CRD. 0.0000000 0.0000000 8 SYM.CRD. 0.0000000 0.0000000 9 SYM.CRD. -0.7167595 0.0195460 10 SYM.CRD. 0.1391270 0.0056723 11 SYM.CRD. 0.0000000 0.0000000 12 SYM.CRD. -0.7473154 0.0179143 13 SYM.CRD. 0.0212934 0.0080606 14 SYM.CRD. 0.2638721 0.0295394 15 SYM.CRD. -0.0538648 0.0153120 16 SYM.CRD. 0.0477666 0.0458850 17 SYM.CRD. 0.2877470 -0.0204188 18 SYM.CRD. 0.0000000 0.0000000 19 SYM.CRD. 0.7703724 -0.0178027 20 SYM.CRD. 0.0000000 0.0000000 21 SYM.CRD. 0.0000000 0.0000000 MAXIMUM GRADIENT = 0.0771926 RMS GRADIENT = 0.0240983 HESSIAN UPDATED USING THE BFGS FORMULA RADIUS OF STEP TAKEN= 0.10068 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00045925 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000007 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 5 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 6 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.01525133 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.25631630 TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.06 , TOTAL = 4862.1 SECONDS ( 81.0 MIN) WALL CLOCK TIME: STEP = 0.26 , TOTAL = 9270.2 SECONDS ( 154.5 MIN) CPU UTILIZATION: STEP = 23.48%, TOTAL = 52.45% NSERCH= 85 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -1.3311190211 0.5748598449 0.0000000000 OXYGEN 8.0 0.4190989080 -0.6170769275 0.0000000000 CARBON 6.0 1.1200463472 -1.6919264915 0.0000000000 CARBON 6.0 0.3884296854 -2.7885773116 0.0000000000 CARBON 6.0 -1.6777975823 -1.2541444891 0.0000000000 OXYGEN 8.0 -2.1101695494 0.0482121777 0.0000000000 HYDROGEN 1.0 2.1957987808 -1.6699876927 0.0000000000 HYDROGEN 1.0 -2.5478536816 -1.9115280405 0.0000000000 HYDROGEN 1.0 0.2728330283 -3.8485597704 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -1.3311190211 0.5748598449 0.0000000000 OXYGEN 8.0 0.4190989080 -0.6170769275 0.0000000000 CARBON 6.0 1.1200463472 -1.6919264915 0.0000000000 CARBON 6.0 0.3884296854 -2.7885773116 0.0000000000 CARBON 6.0 -1.6777975823 -1.2541444891 0.0000000000 OXYGEN 8.0 -2.1101695494 0.0482121777 0.0000000000 HYDROGEN 1.0 2.1957987808 -1.6699876927 0.0000000000 HYDROGEN 1.0 -2.5478536816 -1.9115280405 0.0000000000 HYDROGEN 1.0 0.2728330283 -3.8485597704 0.0000000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 1 2 4.0015706 2.1175401 2 STRETCH 1 6 1.7770233 0.9403603 3 STRETCH 2 3 2.4249160 1.2832104 4 STRETCH 3 4 2.4912194 1.3182966 5 STRETCH 3 7 2.0333000 1.0759761 6 STRETCH 4 5 4.8635318 2.5736704 7 STRETCH 4 9 2.0149525 1.0662670 8 STRETCH 5 6 2.5931822 1.3722530 9 STRETCH 5 8 2.0607120 1.0904819 10 BEND 1 2 3 2.7465464 157.3655145 11 BEND 1 6 5 1.8446982 105.6934210 12 BEND 2 1 6 1.9492728 111.6851054 13 BEND 2 3 4 1.9753894 113.1814751 14 BEND 2 3 7 2.1282802 121.9414703 15 BEND 3 4 5 1.5203601 87.1102145 16 BEND 3 4 9 2.6618903 152.5150787 17 BEND 4 3 7 2.1795158 124.8770546 18 BEND 4 5 6 2.5301038 144.9642696 19 BEND 4 5 8 1.8557751 106.3280812 20 BEND 5 4 9 2.1009350 120.3747069 21 BEND 6 5 8 1.8973064 108.7076492 22 TORSION 1 2 3 4 0.0000000 0.0000000 23 TORSION 1 6 5 4 0.0000000 0.0000000 24 TORSION 2 1 6 5 0.0000000 0.0000000 25 TORSION 2 3 4 5 0.0000000 0.0000000 26 TORSION 3 2 1 6 0.0000000 0.0000000 27 TORSION 3 4 5 6 0.0000000 0.0000000 28 TORSION 7 3 4 9 0.0000000 0.0000000 29 TORSION 8 5 4 9 0.0000000 0.0000000 30 PLA.BEND 1 2 3 7 0.0000000 0.0000000 31 PLA.BEND 1 6 5 8 0.0000000 0.0000000 32 PLA.BEND 2 3 4 9 0.0000000 0.0000000 33 PLA.BEND 3 4 5 8 0.0000000 0.0000000 34 PLA.BEND 5 4 3 7 0.0000000 0.0000000 35 PLA.BEND 6 5 4 9 0.0000000 0.0000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ HYDROGEN OXYGEN CARBON CARBON 1 HYDROGEN 0.0000000 2.1175401 * 3.3386422 3.7775068 2 OXYGEN 2.1175401 * 0.0000000 1.2832104 * 2.1717170 * 3 CARBON 3.3386422 1.2832104 * 0.0000000 1.3182966 * 4 CARBON 3.7775068 2.1717170 * 1.3182966 * 0.0000000 5 CARBON 1.8615700 * 2.1915360 * 2.8318870 * 2.5736704 * 6 OXYGEN 0.9403603 * 2.6153028 * 3.6691112 3.7802609 7 HYDROGEN 4.1807284 2.0652563 * 1.0759761 * 2.1255178 * 8 HYDROGEN 2.7681344 * 3.2370374 3.6744681 3.0644698 9 HYDROGEN 4.7052421 3.2347913 2.3170752 * 1.0662670 * CARBON OXYGEN HYDROGEN HYDROGEN 1 HYDROGEN 1.8615700 * 0.9403603 * 4.1807284 2.7681344 * 2 OXYGEN 2.1915360 * 2.6153028 * 2.0652563 * 3.2370374 3 CARBON 2.8318870 * 3.6691112 1.0759761 * 3.6744681 4 CARBON 2.5736704 * 3.7802609 2.1255178 * 3.0644698 5 CARBON 0.0000000 1.3722530 * 3.8958535 1.0904819 * 6 OXYGEN 1.3722530 * 0.0000000 4.6361163 2.0080212 * 7 HYDROGEN 3.8958535 4.6361163 0.0000000 4.7497979 8 HYDROGEN 1.0904819 * 2.0080212 * 4.7497979 0.0000000 9 HYDROGEN 3.2459129 4.5676616 2.9058516 * 3.4217489 HYDROGEN 1 HYDROGEN 4.7052421 2 OXYGEN 3.2347913 3 CARBON 2.3170752 * 4 CARBON 1.0662670 * 5 CARBON 3.2459129 6 OXYGEN 4.5676616 7 HYDROGEN 2.9058516 * 8 HYDROGEN 3.4217489 9 HYDROGEN 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.05 , TOTAL = 4862.2 SECONDS ( 81.0 MIN) WALL CLOCK TIME: STEP = 0.21 , TOTAL = 9270.4 SECONDS ( 154.5 MIN) CPU UTILIZATION: STEP = 23.98%, TOTAL = 52.45% CONDITION NUMBER OF OVERLAP MATRIX IS: 3.11006695E+00 ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.12 , TOTAL = 4862.3 SECONDS ( 81.0 MIN) WALL CLOCK TIME: STEP = 0.46 , TOTAL = 9270.9 SECONDS ( 154.5 MIN) CPU UTILIZATION: STEP = 25.93%, TOTAL = 52.45% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.157884678 -265.157884678 0.009102 9.903E-05 1 0.0000 2 -265.158229953 -0.000345275 0.002482 4.134E-05 1 0.0000 3 -265.158265988 -0.000036035 0.001308 6.216E-06 1 0.0000 4 -265.158272238 -0.000006250 0.000485 2.443E-06 1 0.0000 5 -265.158274225 -0.000001987 0.000284 1.033E-05 1 0.0000 6 -265.158275983 -0.000001758 0.000247 3.703E-06 1 0.0000 7 -265.158276469 -0.000000486 0.000096 8.212E-07 1 0.0000 8 -265.158276592 -0.000000123 0.000063 6.758E-08 1 0.0000 9 -265.158276607 -0.000000015 0.000013 8.536E-09 1 0.0000 10 -265.158276608 -0.000000002 0.000006 5.147E-09 1 0.0000 11 -265.158276608 0.000000000 0.000002 2.403E-09 1 0.0000 12 -265.158276608 0.000000000 0.000001 7.545E-10 1 0.0000 13 -265.158276608 0.000000000 0.000000 2.365E-10 1 0.0000 14 -265.158276608 0.000000000 0.000000 4.324E-11 1 0.0000 15 -265.158276608 0.000000000 0.000000 5.879E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1582766085 AFTER 15 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 15.11 , TOTAL = 4877.4 SECONDS ( 81.3 MIN) WALL CLOCK TIME: STEP = 28.67 , TOTAL = 9299.6 SECONDS ( 155.0 MIN) CPU UTILIZATION: STEP = 52.70%, TOTAL = 52.45% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.28 , TOTAL = 4877.7 SECONDS ( 81.3 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 9299.9 SECONDS ( 155.0 MIN) CPU UTILIZATION: STEP = 97.05%, TOTAL = 52.45% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.27 , TOTAL = 4877.9 SECONDS ( 81.3 MIN) WALL CLOCK TIME: STEP = 0.26 , TOTAL = 9300.1 SECONDS ( 155.0 MIN) CPU UTILIZATION: STEP = 105.01%, TOTAL = 52.45% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.158342860 -265.158342860 0.000021 4.694E-09 1 0.0000 2 -265.158342862 -0.000000002 0.000010 1.205E-09 1 0.0000 3 -265.158342863 0.000000000 0.000002 2.806E-10 1 0.0000 4 -265.158342863 0.000000000 0.000001 6.222E-11 1 0.0000 5 -265.158342863 0.000000000 0.000001 4.504E-11 1 0.0000 6 -265.158342863 0.000000000 0.000000 3.612E-12 1 0.0000 7 -265.158342863 0.000000000 0.000000 1.453E-12 1 0.0000 8 -265.158342863 0.000000000 0.000000 9.406E-13 1 0.0000 9 -265.158342863 0.000000000 0.000000 1.305E-12 1 0.0000 10 -265.158342863 0.000000000 0.000000 2.902E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1583428628 AFTER 10 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 10.47 , TOTAL = 4888.4 SECONDS ( 81.5 MIN) WALL CLOCK TIME: STEP = 19.16 , TOTAL = 9319.3 SECONDS ( 155.3 MIN) CPU UTILIZATION: STEP = 54.64%, TOTAL = 52.45% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.18 , TOTAL = 4888.6 SECONDS ( 81.5 MIN) WALL CLOCK TIME: STEP = 0.35 , TOTAL = 9319.6 SECONDS ( 155.3 MIN) CPU UTILIZATION: STEP = 51.81%, TOTAL = 52.45% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.16 , TOTAL = 4888.8 SECONDS ( 81.5 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 9319.9 SECONDS ( 155.3 MIN) CPU UTILIZATION: STEP = 54.40%, TOTAL = 52.45% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.158409020 -265.158409020 0.000021 4.614E-09 1 0.0000 2 -265.158409022 -0.000000002 0.000010 1.182E-09 1 0.0000 3 -265.158409023 0.000000000 0.000002 2.753E-10 1 0.0000 4 -265.158409023 0.000000000 0.000002 6.348E-11 1 0.0000 5 -265.158409023 0.000000000 0.000001 4.717E-11 1 0.0000 6 -265.158409023 0.000000000 0.000000 3.297E-12 1 0.0000 7 -265.158409023 0.000000000 0.000000 2.595E-12 1 0.0000 8 -265.158409023 0.000000000 0.000000 2.570E-12 1 0.0000 9 -265.158409023 0.000000000 0.000000 2.348E-12 1 0.0000 10 -265.158409023 0.000000000 0.000000 3.068E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1584090229 AFTER 10 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 9.80 , TOTAL = 4898.6 SECONDS ( 81.6 MIN) WALL CLOCK TIME: STEP = 19.10 , TOTAL = 9339.0 SECONDS ( 155.7 MIN) CPU UTILIZATION: STEP = 51.31%, TOTAL = 52.45% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.17 , TOTAL = 4898.7 SECONDS ( 81.6 MIN) WALL CLOCK TIME: STEP = 0.32 , TOTAL = 9339.4 SECONDS ( 155.7 MIN) CPU UTILIZATION: STEP = 53.18%, TOTAL = 52.45% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.15 , TOTAL = 4898.9 SECONDS ( 81.6 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 9339.6 SECONDS ( 155.7 MIN) CPU UTILIZATION: STEP = 51.35%, TOTAL = 52.45% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.158211356 -265.158211356 0.000084 2.144E-08 1 0.0000 2 -265.158211381 -0.000000025 0.000031 9.679E-09 1 0.0000 3 -265.158211389 -0.000000008 0.000014 1.276E-08 1 0.0000 4 -265.158211392 -0.000000004 0.000016 1.813E-09 1 0.0000 5 -265.158211393 -0.000000001 0.000009 3.391E-09 1 0.0000 6 -265.158211394 -0.000000001 0.000005 3.031E-09 1 0.0000 7 -265.158211394 0.000000000 0.000002 5.319E-10 1 0.0000 8 -265.158211394 0.000000000 0.000001 9.686E-11 1 0.0000 9 -265.158211394 0.000000000 0.000000 2.534E-12 1 0.0000 10 -265.158211394 0.000000000 0.000000 7.366E-13 1 0.0000 11 -265.158211394 0.000000000 0.000000 4.022E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1582113944 AFTER 11 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 11.28 , TOTAL = 4910.1 SECONDS ( 81.8 MIN) WALL CLOCK TIME: STEP = 21.13 , TOTAL = 9360.8 SECONDS ( 156.0 MIN) CPU UTILIZATION: STEP = 53.39%, TOTAL = 52.45% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.15 , TOTAL = 4910.3 SECONDS ( 81.8 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 9361.1 SECONDS ( 156.0 MIN) CPU UTILIZATION: STEP = 51.77%, TOTAL = 52.45% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.15 , TOTAL = 4910.4 SECONDS ( 81.8 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 9361.4 SECONDS ( 156.0 MIN) CPU UTILIZATION: STEP = 52.07%, TOTAL = 52.45% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.158146108 -265.158146108 0.000089 1.521E-08 1 0.0000 2 -265.158146126 -0.000000018 0.000022 4.752E-09 1 0.0000 3 -265.158146132 -0.000000006 0.000016 1.343E-08 1 0.0000 4 -265.158146137 -0.000000004 0.000010 3.168E-09 1 0.0000 5 -265.158146138 -0.000000001 0.000007 4.757E-09 1 0.0000 6 -265.158146138 -0.000000001 0.000003 1.278E-09 1 0.0000 7 -265.158146138 0.000000000 0.000001 3.242E-10 1 0.0000 8 -265.158146138 0.000000000 0.000001 3.325E-11 1 0.0000 9 -265.158146138 0.000000000 0.000000 1.044E-12 1 0.0000 10 -265.158146138 0.000000000 0.000000 4.545E-13 1 0.0000 11 -265.158146138 0.000000000 0.000000 1.445E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1581461383 AFTER 11 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 11.12 , TOTAL = 4921.6 SECONDS ( 82.0 MIN) WALL CLOCK TIME: STEP = 21.03 , TOTAL = 9382.4 SECONDS ( 156.4 MIN) CPU UTILIZATION: STEP = 52.87%, TOTAL = 52.46% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.30 , TOTAL = 4921.9 SECONDS ( 82.0 MIN) WALL CLOCK TIME: STEP = 0.30 , TOTAL = 9382.7 SECONDS ( 156.4 MIN) CPU UTILIZATION: STEP = 99.48%, TOTAL = 52.46% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.30 , TOTAL = 4922.2 SECONDS ( 82.0 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 9383.0 SECONDS ( 156.4 MIN) CPU UTILIZATION: STEP = 104.87%, TOTAL = 52.46% Norm(a2) = 0.2243192445 Norm(b2) = 0.1398127790 Norm(a1) = 0.2203504530 Norm(b1) = 0.1351049259 Alpha(a2,b2) = 0.8107154576 Alpha(a1,b1) = 0.9007743796 Alpha(a1,a2) = 0.9954777898 Alpha(b1,b2) = 0.9932890578 Alpha(a1,b2) = 0.8599799190 Alpha(a2,b1) = 0.8574486417 Lambda 1 = 0.8819622132 Lambda 2 = 2.7326809100 Lambda sc = 2.8422145211 Lambda = 2.8422145211 DELTA ENERGY IS 0.001484130321 NSERCH= 85 ENERGY= -265.2417183 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 HYDROGEN 1.0 -0.0208118 0.0000736 0.0000000 2 OXYGEN 8.0 0.0263142 -0.1040022 0.0000000 3 CARBON 6.0 0.0872040 0.1160170 0.0000000 4 CARBON 6.0 -0.1901935 -0.0494551 0.0000000 5 CARBON 6.0 -0.0379785 -0.0456491 0.0000000 6 OXYGEN 8.0 0.0230901 0.1073354 0.0000000 7 HYDROGEN 1.0 0.0008124 0.0271643 0.0000000 8 HYDROGEN 1.0 0.0610096 -0.0454102 0.0000000 9 HYDROGEN 1.0 0.0505535 -0.0060738 0.0000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 SYM.CRD. 2.3446935 0.0058601 2 SYM.CRD. -0.0677029 -0.0381645 3 SYM.CRD. 0.4563764 0.0375114 4 SYM.CRD. -0.2761920 0.0005293 5 SYM.CRD. -3.4417213 0.0129511 6 SYM.CRD. -1.5710713 -0.1344666 7 SYM.CRD. 0.0000000 0.0000000 8 SYM.CRD. 0.0000000 0.0000000 9 SYM.CRD. -0.7080509 0.0287989 10 SYM.CRD. 0.1655859 0.0330715 11 SYM.CRD. 0.0000000 0.0000000 12 SYM.CRD. -0.7643849 0.0695942 13 SYM.CRD. -0.0004554 0.0014600 14 SYM.CRD. 0.2780966 0.0717678 15 SYM.CRD. -0.0430949 0.0414549 16 SYM.CRD. 0.0457403 0.0958862 17 SYM.CRD. 0.2816755 -0.0728293 18 SYM.CRD. 0.0000000 0.0000000 19 SYM.CRD. 0.7634303 -0.0317563 20 SYM.CRD. 0.0000000 0.0000000 21 SYM.CRD. 0.0000000 0.0000000 MAXIMUM GRADIENT = 0.1344666 RMS GRADIENT = 0.0489371 HESSIAN UPDATED USING THE BFGS FORMULA RADIUS OF STEP TAKEN= 0.10110 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00047930 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000008 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 5 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 6 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.01567858 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.28288809 TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.19 , TOTAL = 4922.4 SECONDS ( 82.0 MIN) WALL CLOCK TIME: STEP = 0.19 , TOTAL = 9383.2 SECONDS ( 156.4 MIN) CPU UTILIZATION: STEP = 101.17%, TOTAL = 52.46% NSERCH= 86 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -1.3527962003 0.6046933265 0.0000000000 OXYGEN 8.0 0.4137700953 -0.6141903666 0.0000000000 CARBON 6.0 1.1180818688 -1.6921297887 0.0000000000 CARBON 6.0 0.3778812240 -2.7847604224 0.0000000000 CARBON 6.0 -1.6612195408 -1.2526964178 0.0000000000 OXYGEN 8.0 -2.1055878435 0.0386598086 0.0000000000 HYDROGEN 1.0 2.1933515019 -1.6714610268 0.0000000000 HYDROGEN 1.0 -2.5402214606 -1.8991931576 0.0000000000 HYDROGEN 1.0 0.2527799187 -3.8437319738 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -1.3527962003 0.6046933265 0.0000000000 OXYGEN 8.0 0.4137700953 -0.6141903666 0.0000000000 CARBON 6.0 1.1180818688 -1.6921297887 0.0000000000 CARBON 6.0 0.3778812240 -2.7847604224 0.0000000000 CARBON 6.0 -1.6612195408 -1.2526964178 0.0000000000 OXYGEN 8.0 -2.1055878435 0.0386598086 0.0000000000 HYDROGEN 1.0 2.1933515019 -1.6714610268 0.0000000000 HYDROGEN 1.0 -2.5402214606 -1.8991931576 0.0000000000 HYDROGEN 1.0 0.2527799187 -3.8437319738 0.0000000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 1 2 4.0558442 2.1462605 2 STRETCH 1 6 1.7798462 0.9418541 3 STRETCH 2 3 2.4332807 1.2876368 4 STRETCH 3 4 2.4939649 1.3197495 5 STRETCH 3 7 2.0323403 1.0754683 6 STRETCH 4 5 4.8197838 2.5505200 7 STRETCH 4 9 2.0150816 1.0663354 8 STRETCH 5 6 2.5807487 1.3656735 9 STRETCH 5 8 2.0619694 1.0911473 10 BEND 1 2 3 2.7535139 157.7647268 11 BEND 1 6 5 1.8841026 107.9511257 12 BEND 2 1 6 1.8929037 108.4553915 13 BEND 2 3 4 1.9674103 112.7243095 14 BEND 2 3 7 2.1303294 122.0588850 15 BEND 3 4 5 1.5218659 87.1964941 16 BEND 3 4 9 2.6637527 152.6217892 17 BEND 4 3 7 2.1854455 125.2168054 18 BEND 4 5 6 2.5465742 145.9079524 19 BEND 4 5 8 1.8630830 106.7467949 20 BEND 5 4 9 2.0975667 120.1817167 21 BEND 6 5 8 1.8735281 107.3452527 22 TORSION 1 2 3 4 0.0000000 0.0000000 23 TORSION 1 6 5 4 0.0000000 0.0000000 24 TORSION 2 1 6 5 0.0000000 0.0000000 25 TORSION 2 3 4 5 0.0000000 0.0000000 26 TORSION 3 2 1 6 0.0000000 0.0000000 27 TORSION 3 4 5 6 0.0000000 0.0000000 28 TORSION 7 3 4 9 0.0000000 0.0000000 29 TORSION 8 5 4 9 0.0000000 0.0000000 30 PLA.BEND 1 2 3 7 0.0000000 0.0000000 31 PLA.BEND 1 6 5 8 0.0000000 0.0000000 32 PLA.BEND 2 3 4 9 0.0000000 0.0000000 33 PLA.BEND 3 4 5 8 0.0000000 0.0000000 34 PLA.BEND 5 4 3 7 0.0000000 0.0000000 35 PLA.BEND 6 5 4 9 0.0000000 0.0000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ HYDROGEN OXYGEN CARBON CARBON 1 HYDROGEN 0.0000000 2.1462605 * 3.3735197 3.8057379 2 OXYGEN 2.1462605 * 0.0000000 1.2876368 * 2.1708667 * 3 CARBON 3.3735197 1.2876368 * 0.0000000 1.3197495 * 4 CARBON 3.8057379 2.1708667 * 1.3197495 * 0.0000000 5 CARBON 1.8828228 * 2.1710071 * 2.8138262 * 2.5505200 * 6 OXYGEN 0.9418541 * 2.6025714 * 3.6589177 3.7602288 7 HYDROGEN 4.2137919 2.0699592 * 1.0754683 * 2.1296403 * 8 HYDROGEN 2.7711778 * 3.2213814 3.6641586 3.0495168 9 HYDROGEN 4.7293089 3.2335517 2.3190816 * 1.0663354 * CARBON OXYGEN HYDROGEN HYDROGEN 1 HYDROGEN 1.8828228 * 0.9418541 * 4.2137919 2.7711778 * 2 OXYGEN 2.1710071 * 2.6025714 * 2.0699592 * 3.2213814 3 CARBON 2.8138262 * 3.6589177 1.0754683 * 3.6641586 4 CARBON 2.5505200 * 3.7602288 2.1296403 * 3.0495168 5 CARBON 0.0000000 1.3656735 * 3.8772518 1.0911473 * 6 OXYGEN 1.3656735 * 0.0000000 4.6265962 1.9859961 * 7 HYDROGEN 3.8772518 4.6265962 0.0000000 4.7390479 8 HYDROGEN 1.0911473 * 1.9859961 * 4.7390479 0.0000000 9 HYDROGEN 3.2213133 4.5425614 2.9128301 * 3.4032467 HYDROGEN 1 HYDROGEN 4.7293089 2 OXYGEN 3.2335517 3 CARBON 2.3190816 * 4 CARBON 1.0663354 * 5 CARBON 3.2213133 6 OXYGEN 4.5425614 7 HYDROGEN 2.9128301 * 8 HYDROGEN 3.4032467 9 HYDROGEN 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.20 , TOTAL = 4922.6 SECONDS ( 82.0 MIN) WALL CLOCK TIME: STEP = 0.21 , TOTAL = 9383.4 SECONDS ( 156.4 MIN) CPU UTILIZATION: STEP = 96.02%, TOTAL = 52.46% CONDITION NUMBER OF OVERLAP MATRIX IS: 3.11140142E+00 ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.47 , TOTAL = 4923.0 SECONDS ( 82.1 MIN) WALL CLOCK TIME: STEP = 0.46 , TOTAL = 9383.8 SECONDS ( 156.4 MIN) CPU UTILIZATION: STEP = 101.54%, TOTAL = 52.46% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.160092015 -265.160092015 0.009891 1.051E-04 1 0.0000 2 -265.160456073 -0.000364058 0.002690 4.547E-05 1 0.0000 3 -265.160494023 -0.000037950 0.001173 6.937E-06 1 0.0000 4 -265.160499806 -0.000005783 0.000518 2.758E-06 1 0.0000 5 -265.160501910 -0.000002104 0.000283 1.174E-05 1 0.0000 6 -265.160503682 -0.000001772 0.000250 4.422E-06 1 0.0000 7 -265.160504197 -0.000000515 0.000099 9.375E-07 1 0.0000 8 -265.160504332 -0.000000135 0.000071 7.262E-08 1 0.0000 9 -265.160504349 -0.000000016 0.000012 6.644E-09 1 0.0000 10 -265.160504350 -0.000000002 0.000005 1.601E-09 1 0.0000 11 -265.160504351 0.000000000 0.000001 6.501E-10 1 0.0000 12 -265.160504351 0.000000000 0.000001 1.602E-10 1 0.0000 13 -265.160504351 0.000000000 0.000000 3.933E-11 1 0.0000 14 -265.160504351 0.000000000 0.000000 1.273E-11 1 0.0000 15 -265.160504351 0.000000000 0.000000 3.678E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1605043506 AFTER 15 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 14.32 , TOTAL = 4937.3 SECONDS ( 82.3 MIN) WALL CLOCK TIME: STEP = 28.50 , TOTAL = 9412.3 SECONDS ( 156.9 MIN) CPU UTILIZATION: STEP = 50.24%, TOTAL = 52.46% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.17 , TOTAL = 4937.5 SECONDS ( 82.3 MIN) WALL CLOCK TIME: STEP = 0.35 , TOTAL = 9412.7 SECONDS ( 156.9 MIN) CPU UTILIZATION: STEP = 48.78%, TOTAL = 52.46% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.16 , TOTAL = 4937.7 SECONDS ( 82.3 MIN) WALL CLOCK TIME: STEP = 0.30 , TOTAL = 9413.0 SECONDS ( 156.9 MIN) CPU UTILIZATION: STEP = 53.50%, TOTAL = 52.46% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.160569964 -265.160569964 0.000022 5.993E-09 1 0.0000 2 -265.160569967 -0.000000003 0.000011 2.368E-09 1 0.0000 3 -265.160569968 -0.000000001 0.000003 1.134E-09 1 0.0000 4 -265.160569968 0.000000000 0.000005 1.140E-10 1 0.0000 5 -265.160569968 0.000000000 0.000002 1.100E-10 1 0.0000 6 -265.160569968 0.000000000 0.000001 1.064E-10 1 0.0000 7 -265.160569968 0.000000000 0.000001 1.035E-10 1 0.0000 8 -265.160569968 0.000000000 0.000000 1.589E-11 1 0.0000 9 -265.160569968 0.000000000 0.000000 9.572E-13 1 0.0000 10 -265.160569968 0.000000000 0.000000 5.666E-14 1 0.0000 11 -265.160569968 0.000000000 0.000000 1.519E-14 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1605699682 AFTER 11 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 9.88 , TOTAL = 4947.6 SECONDS ( 82.5 MIN) WALL CLOCK TIME: STEP = 20.61 , TOTAL = 9433.6 SECONDS ( 157.2 MIN) CPU UTILIZATION: STEP = 47.94%, TOTAL = 52.45% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.14 , TOTAL = 4947.7 SECONDS ( 82.5 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 9433.9 SECONDS ( 157.2 MIN) CPU UTILIZATION: STEP = 48.34%, TOTAL = 52.45% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.15 , TOTAL = 4947.8 SECONDS ( 82.5 MIN) WALL CLOCK TIME: STEP = 0.28 , TOTAL = 9434.2 SECONDS ( 157.2 MIN) CPU UTILIZATION: STEP = 53.94%, TOTAL = 52.45% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.160635492 -265.160635492 0.000022 6.176E-09 1 0.0000 2 -265.160635495 -0.000000003 0.000012 2.851E-09 1 0.0000 3 -265.160635496 -0.000000001 0.000004 1.866E-09 1 0.0000 4 -265.160635496 0.000000000 0.000005 1.731E-10 1 0.0000 5 -265.160635497 0.000000000 0.000002 2.885E-10 1 0.0000 6 -265.160635497 0.000000000 0.000001 2.307E-10 1 0.0000 7 -265.160635497 0.000000000 0.000001 1.788E-10 1 0.0000 8 -265.160635497 0.000000000 0.000000 1.983E-11 1 0.0000 9 -265.160635497 0.000000000 0.000000 8.690E-13 1 0.0000 10 -265.160635497 0.000000000 0.000000 8.654E-14 1 0.0000 11 -265.160635497 0.000000000 0.000000 1.599E-14 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1606354966 AFTER 11 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 10.48 , TOTAL = 4958.3 SECONDS ( 82.6 MIN) WALL CLOCK TIME: STEP = 22.18 , TOTAL = 9456.3 SECONDS ( 157.6 MIN) CPU UTILIZATION: STEP = 47.26%, TOTAL = 52.43% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.14 , TOTAL = 4958.5 SECONDS ( 82.6 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 9456.6 SECONDS ( 157.6 MIN) CPU UTILIZATION: STEP = 48.54%, TOTAL = 52.43% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.16 , TOTAL = 4958.6 SECONDS ( 82.6 MIN) WALL CLOCK TIME: STEP = 0.28 , TOTAL = 9456.9 SECONDS ( 157.6 MIN) CPU UTILIZATION: STEP = 57.34%, TOTAL = 52.43% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.160439592 -265.160439592 0.000107 2.937E-08 1 0.0000 2 -265.160439626 -0.000000034 0.000036 1.376E-08 1 0.0000 3 -265.160439637 -0.000000011 0.000017 2.083E-08 1 0.0000 4 -265.160439643 -0.000000006 0.000018 2.893E-09 1 0.0000 5 -265.160439645 -0.000000002 0.000012 5.502E-09 1 0.0000 6 -265.160439646 -0.000000001 0.000006 5.468E-09 1 0.0000 7 -265.160439646 0.000000000 0.000002 6.282E-10 1 0.0000 8 -265.160439646 0.000000000 0.000002 1.120E-10 1 0.0000 9 -265.160439646 0.000000000 0.000000 2.485E-12 1 0.0000 10 -265.160439646 0.000000000 0.000000 4.180E-13 1 0.0000 11 -265.160439646 0.000000000 0.000000 1.431E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1604396461 AFTER 11 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 11.30 , TOTAL = 4969.9 SECONDS ( 82.8 MIN) WALL CLOCK TIME: STEP = 21.40 , TOTAL = 9478.3 SECONDS ( 158.0 MIN) CPU UTILIZATION: STEP = 52.80%, TOTAL = 52.43% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.10 , TOTAL = 4970.0 SECONDS ( 82.8 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 9478.6 SECONDS ( 158.0 MIN) CPU UTILIZATION: STEP = 34.67%, TOTAL = 52.43% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.11 , TOTAL = 4970.1 SECONDS ( 82.8 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 9478.9 SECONDS ( 158.0 MIN) CPU UTILIZATION: STEP = 37.92%, TOTAL = 52.43% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.160374861 -265.160374861 0.000070 1.108E-08 1 0.0000 2 -265.160374874 -0.000000012 0.000019 3.721E-09 1 0.0000 3 -265.160374878 -0.000000004 0.000013 1.082E-08 1 0.0000 4 -265.160374881 -0.000000003 0.000009 2.526E-09 1 0.0000 5 -265.160374882 -0.000000001 0.000006 3.540E-09 1 0.0000 6 -265.160374882 0.000000000 0.000002 7.208E-10 1 0.0000 7 -265.160374882 0.000000000 0.000001 2.125E-10 1 0.0000 8 -265.160374882 0.000000000 0.000001 2.297E-11 1 0.0000 9 -265.160374882 0.000000000 0.000000 8.840E-13 1 0.0000 10 -265.160374882 0.000000000 0.000000 1.558E-13 1 0.0000 11 -265.160374882 0.000000000 0.000000 2.260E-14 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1603748822 AFTER 11 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 11.22 , TOTAL = 4981.4 SECONDS ( 83.0 MIN) WALL CLOCK TIME: STEP = 22.55 , TOTAL = 9501.4 SECONDS ( 158.4 MIN) CPU UTILIZATION: STEP = 49.75%, TOTAL = 52.43% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.15 , TOTAL = 4981.5 SECONDS ( 83.0 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 9501.7 SECONDS ( 158.4 MIN) CPU UTILIZATION: STEP = 51.98%, TOTAL = 52.43% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.14 , TOTAL = 4981.6 SECONDS ( 83.0 MIN) WALL CLOCK TIME: STEP = 0.27 , TOTAL = 9502.0 SECONDS ( 158.4 MIN) CPU UTILIZATION: STEP = 51.26%, TOTAL = 52.43% Norm(a2) = 0.2245356712 Norm(b2) = 0.1311035983 Norm(a1) = 0.2243192445 Norm(b1) = 0.1398127790 Alpha(a2,b2) = 0.9066004635 Alpha(a1,b1) = 0.8107154576 Alpha(a1,a2) = 0.9971942533 Alpha(b1,b2) = 0.9871682040 Alpha(a1,b2) = 0.8859059650 Alpha(a2,b1) = 0.8349099810 Lambda 1 = 1.2535922179 Lambda 2 = 1.7946631829 Lambda sc = 1.9289138404 Lambda = 1.9289138404 DELTA ENERGY IS 0.001322601713 NSERCH= 86 ENERGY= -265.2448422 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 HYDROGEN 1.0 -0.0137219 -0.0031348 0.0000000 2 OXYGEN 8.0 0.0011562 -0.0485428 0.0000000 3 CARBON 6.0 0.0558767 0.0420326 0.0000000 4 CARBON 6.0 -0.0691318 -0.0231998 0.0000000 5 CARBON 6.0 -0.0181032 -0.0209495 0.0000000 6 OXYGEN 8.0 0.0018271 0.0641907 0.0000000 7 HYDROGEN 1.0 -0.0002985 0.0115996 0.0000000 8 HYDROGEN 1.0 0.0242318 -0.0194984 0.0000000 9 HYDROGEN 1.0 0.0181636 -0.0024976 0.0000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 SYM.CRD. 2.3374589 0.0093608 2 SYM.CRD. -0.0770468 -0.0151788 3 SYM.CRD. 0.4447528 0.0257401 4 SYM.CRD. -0.2763344 -0.0155477 5 SYM.CRD. -3.4566537 -0.0061018 6 SYM.CRD. -1.5493680 -0.0661920 7 SYM.CRD. 0.0000000 0.0000000 8 SYM.CRD. 0.0000000 0.0000000 9 SYM.CRD. -0.6992577 0.0172218 10 SYM.CRD. 0.1920448 0.0090382 11 SYM.CRD. 0.0000000 0.0000000 12 SYM.CRD. -0.7792037 0.0168905 13 SYM.CRD. -0.0221768 0.0070211 14 SYM.CRD. 0.2921343 0.0298503 15 SYM.CRD. -0.0337536 0.0155803 16 SYM.CRD. 0.0437292 0.0463846 17 SYM.CRD. 0.2750898 -0.0238793 18 SYM.CRD. 0.0000000 0.0000000 19 SYM.CRD. 0.7537867 -0.0168204 20 SYM.CRD. 0.0000000 0.0000000 21 SYM.CRD. 0.0000000 0.0000000 MAXIMUM GRADIENT = 0.0661920 RMS GRADIENT = 0.0223524 HESSIAN UPDATED USING THE BFGS FORMULA RADIUS OF STEP TAKEN= 0.10038 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00049147 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000010 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 5 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 6 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 7 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 8 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 9 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 10 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 11 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 12 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 13 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 14 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 15 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 16 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 17 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 18 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 19 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 20 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 21 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 22 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 23 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 24 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 25 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 26 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 27 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 28 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 29 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 30 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 31 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 32 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 33 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 34 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 35 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 36 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 37 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 38 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 39 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 40 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 41 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 42 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 43 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 44 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 45 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 46 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 47 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 48 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.01628371 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.29010620 TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.90 , TOTAL = 4982.6 SECONDS ( 83.0 MIN) WALL CLOCK TIME: STEP = 1.82 , TOTAL = 9503.8 SECONDS ( 158.4 MIN) CPU UTILIZATION: STEP = 49.55%, TOTAL = 52.43% NSERCH= 87 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -1.3762049986 0.6347992437 0.0000000000 OXYGEN 8.0 0.4067429691 -0.6115252225 0.0000000000 CARBON 6.0 1.1132645747 -1.6925495151 0.0000000000 CARBON 6.0 0.3691057860 -2.7814872973 0.0000000000 CARBON 6.0 -1.6425328237 -1.2512233820 0.0000000000 OXYGEN 8.0 -2.1003414974 0.0301139807 0.0000000000 HYDROGEN 1.0 2.1881979997 -1.6741001029 0.0000000000 HYDROGEN 1.0 -2.5292283061 -1.8889101098 0.0000000000 HYDROGEN 1.0 0.2379581208 -3.8396652832 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -1.3762049986 0.6347992437 0.0000000000 OXYGEN 8.0 0.4067429691 -0.6115252225 0.0000000000 CARBON 6.0 1.1132645747 -1.6925495151 0.0000000000 CARBON 6.0 0.3691057860 -2.7814872973 0.0000000000 CARBON 6.0 -1.6425328237 -1.2512233820 0.0000000000 OXYGEN 8.0 -2.1003414974 0.0301139807 0.0000000000 HYDROGEN 1.0 2.1881979997 -1.6741001029 0.0000000000 HYDROGEN 1.0 -2.5292283061 -1.8889101098 0.0000000000 HYDROGEN 1.0 0.2379581208 -3.8396652832 0.0000000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 1 2 4.1108504 2.1753685 2 STRETCH 1 6 1.7827819 0.9434076 3 STRETCH 2 3 2.4404451 1.2914280 4 STRETCH 3 4 2.4924030 1.3189230 5 STRETCH 3 7 2.0316288 1.0750917 6 STRETCH 4 5 4.7763353 2.5275280 7 STRETCH 4 9 2.0149658 1.0662741 8 STRETCH 5 6 2.5712875 1.3606668 9 STRETCH 5 8 2.0639348 1.0921874 10 BEND 1 2 3 2.7597459 158.1217935 11 BEND 1 6 5 1.9233887 110.2020532 12 BEND 2 1 6 1.8357751 105.1821652 13 BEND 2 3 4 1.9632295 112.4847639 14 BEND 2 3 7 2.1325133 122.1840100 15 BEND 3 4 5 1.5199636 87.0875012 16 BEND 3 4 9 2.6654165 152.7171165 17 BEND 4 3 7 2.1874425 125.3312260 18 BEND 4 5 6 2.5642678 146.9217230 19 BEND 4 5 8 1.8677977 107.0169257 20 BEND 5 4 9 2.0978052 120.1953823 21 BEND 6 5 8 1.8511198 106.0613513 22 TORSION 1 2 3 4 0.0000000 0.0000000 23 TORSION 1 6 5 4 0.0000000 0.0000000 24 TORSION 2 1 6 5 0.0000000 0.0000000 25 TORSION 2 3 4 5 0.0000000 0.0000000 26 TORSION 3 2 1 6 0.0000000 0.0000000 27 TORSION 3 4 5 6 0.0000000 0.0000000 28 TORSION 7 3 4 9 0.0000000 0.0000000 29 TORSION 8 5 4 9 0.0000000 0.0000000 30 PLA.BEND 1 2 3 7 0.0000000 0.0000000 31 PLA.BEND 1 6 5 8 0.0000000 0.0000000 32 PLA.BEND 2 3 4 9 0.0000000 0.0000000 33 PLA.BEND 3 4 5 8 0.0000000 0.0000000 34 PLA.BEND 5 4 3 7 0.0000000 0.0000000 35 PLA.BEND 6 5 4 9 0.0000000 0.0000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ HYDROGEN OXYGEN CARBON CARBON 1 HYDROGEN 0.0000000 2.1753685 * 3.4079335 3.8362903 2 OXYGEN 2.1753685 * 0.0000000 1.2914280 * 2.1702885 * 3 CARBON 3.4079335 1.2914280 * 0.0000000 1.3189230 * 4 CARBON 3.8362903 2.1702885 * 1.3189230 * 0.0000000 5 CARBON 1.9047341 * 2.1467988 * 2.7909117 * 2.5275280 * 6 OXYGEN 0.9434076 * 2.5878898 * 3.6462081 3.7420946 7 HYDROGEN 4.2468794 2.0742824 * 1.0750917 * 2.1296485 * 8 HYDROGEN 2.7746300 * 3.2018182 3.6477818 3.0326613 9 HYDROGEN 4.7567169 3.2325495 2.3186780 * 1.0662741 * CARBON OXYGEN HYDROGEN HYDROGEN 1 HYDROGEN 1.9047341 * 0.9434076 * 4.2468794 2.7746300 * 2 OXYGEN 2.1467988 * 2.5878898 * 2.0742824 * 3.2018182 3 CARBON 2.7909117 * 3.6462081 1.0750917 * 3.6477818 4 CARBON 2.5275280 * 3.7420946 2.1296485 * 3.0326613 5 CARBON 0.0000000 1.3606668 * 3.8540010 1.0921874 * 6 OXYGEN 1.3606668 * 0.0000000 4.6147499 1.9663665 * 7 HYDROGEN 3.8540010 4.6147499 0.0000000 4.7223145 8 HYDROGEN 1.0921874 * 1.9663665 * 4.7223145 0.0000000 9 HYDROGEN 3.1994183 4.5213755 2.9142938 * 3.3856708 HYDROGEN 1 HYDROGEN 4.7567169 2 OXYGEN 3.2325495 3 CARBON 2.3186780 * 4 CARBON 1.0662741 * 5 CARBON 3.1994183 6 OXYGEN 4.5213755 7 HYDROGEN 2.9142938 * 8 HYDROGEN 3.3856708 9 HYDROGEN 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.11 , TOTAL = 4982.7 SECONDS ( 83.0 MIN) WALL CLOCK TIME: STEP = 0.22 , TOTAL = 9504.0 SECONDS ( 158.4 MIN) CPU UTILIZATION: STEP = 51.04%, TOTAL = 52.43% CONDITION NUMBER OF OVERLAP MATRIX IS: 3.11617749E+00 ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.33 , TOTAL = 4983.0 SECONDS ( 83.0 MIN) WALL CLOCK TIME: STEP = 0.65 , TOTAL = 9504.7 SECONDS ( 158.4 MIN) CPU UTILIZATION: STEP = 50.78%, TOTAL = 52.43% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.161246307 -265.161246307 0.009314 1.055E-04 1 0.0000 2 -265.161604522 -0.000358215 0.002700 5.026E-05 1 0.0000 3 -265.161644855 -0.000040333 0.001476 9.829E-06 1 0.0000 4 -265.161653332 -0.000008477 0.000610 7.159E-06 1 0.0000 5 -265.161657426 -0.000004094 0.000441 3.699E-05 1 0.0000 6 -265.161661424 -0.000003998 0.000272 3.060E-06 1 0.0000 7 -265.161661896 -0.000000472 0.000087 7.451E-07 1 0.0000 8 -265.161662001 -0.000000105 0.000061 4.471E-08 1 0.0000 9 -265.161662010 -0.000000009 0.000013 8.070E-09 1 0.0000 10 -265.161662012 -0.000000001 0.000005 6.490E-09 1 0.0000 11 -265.161662012 0.000000000 0.000001 1.378E-09 1 0.0000 12 -265.161662012 0.000000000 0.000000 3.654E-10 1 0.0000 13 -265.161662012 0.000000000 0.000000 7.711E-11 1 0.0000 14 -265.161662012 0.000000000 0.000000 1.928E-11 1 0.0000 15 -265.161662012 0.000000000 0.000000 3.120E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1616620119 AFTER 15 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 16.31 , TOTAL = 4999.3 SECONDS ( 83.3 MIN) WALL CLOCK TIME: STEP = 30.18 , TOTAL = 9534.9 SECONDS ( 158.9 MIN) CPU UTILIZATION: STEP = 54.03%, TOTAL = 52.43% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.26 , TOTAL = 4999.6 SECONDS ( 83.3 MIN) WALL CLOCK TIME: STEP = 0.28 , TOTAL = 9535.1 SECONDS ( 158.9 MIN) CPU UTILIZATION: STEP = 93.63%, TOTAL = 52.43% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.31 , TOTAL = 4999.9 SECONDS ( 83.3 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 9535.4 SECONDS ( 158.9 MIN) CPU UTILIZATION: STEP = 107.58%, TOTAL = 52.43% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.161727063 -265.161727063 0.000023 5.268E-09 1 0.0000 2 -265.161727066 -0.000000002 0.000011 1.545E-09 1 0.0000 3 -265.161727066 0.000000000 0.000002 3.795E-10 1 0.0000 4 -265.161727066 0.000000000 0.000002 7.111E-11 1 0.0000 5 -265.161727066 0.000000000 0.000001 3.408E-11 1 0.0000 6 -265.161727066 0.000000000 0.000000 3.811E-12 1 0.0000 7 -265.161727066 0.000000000 0.000000 1.626E-11 1 0.0000 8 -265.161727066 0.000000000 0.000000 7.237E-12 1 0.0000 9 -265.161727066 0.000000000 0.000000 2.073E-12 1 0.0000 10 -265.161727066 0.000000000 0.000000 6.421E-14 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1617270662 AFTER 10 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 10.12 , TOTAL = 5010.0 SECONDS ( 83.5 MIN) WALL CLOCK TIME: STEP = 21.32 , TOTAL = 9556.8 SECONDS ( 159.3 MIN) CPU UTILIZATION: STEP = 47.47%, TOTAL = 52.42% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.28 , TOTAL = 5010.3 SECONDS ( 83.5 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 9557.0 SECONDS ( 159.3 MIN) CPU UTILIZATION: STEP = 98.09%, TOTAL = 52.42% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.30 , TOTAL = 5010.6 SECONDS ( 83.5 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 9557.3 SECONDS ( 159.3 MIN) CPU UTILIZATION: STEP = 103.41%, TOTAL = 52.43% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.161792026 -265.161792026 0.000023 5.274E-09 1 0.0000 2 -265.161792028 -0.000000002 0.000011 1.659E-09 1 0.0000 3 -265.161792029 0.000000000 0.000003 4.886E-10 1 0.0000 4 -265.161792029 0.000000000 0.000003 1.094E-10 1 0.0000 5 -265.161792029 0.000000000 0.000002 5.386E-11 1 0.0000 6 -265.161792029 0.000000000 0.000001 1.662E-11 1 0.0000 7 -265.161792029 0.000000000 0.000000 5.841E-11 1 0.0000 8 -265.161792029 0.000000000 0.000000 1.534E-11 1 0.0000 9 -265.161792029 0.000000000 0.000000 2.620E-12 1 0.0000 10 -265.161792029 0.000000000 0.000000 6.204E-14 1 0.0000 11 -265.161792029 0.000000000 0.000000 1.505E-14 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1617920288 AFTER 11 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 14.13 , TOTAL = 5024.7 SECONDS ( 83.7 MIN) WALL CLOCK TIME: STEP = 23.98 , TOTAL = 9581.3 SECONDS ( 159.7 MIN) CPU UTILIZATION: STEP = 58.93%, TOTAL = 52.44% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.29 , TOTAL = 5025.0 SECONDS ( 83.7 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 9581.6 SECONDS ( 159.7 MIN) CPU UTILIZATION: STEP = 100.52%, TOTAL = 52.44% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.28 , TOTAL = 5025.3 SECONDS ( 83.8 MIN) WALL CLOCK TIME: STEP = 0.28 , TOTAL = 9581.9 SECONDS ( 159.7 MIN) CPU UTILIZATION: STEP = 100.68%, TOTAL = 52.45% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.161597548 -265.161597548 0.000088 2.352E-08 1 0.0000 2 -265.161597575 -0.000000028 0.000033 1.154E-08 1 0.0000 3 -265.161597584 -0.000000009 0.000014 1.645E-08 1 0.0000 4 -265.161597588 -0.000000004 0.000017 2.156E-09 1 0.0000 5 -265.161597589 -0.000000001 0.000009 4.762E-09 1 0.0000 6 -265.161597590 -0.000000001 0.000005 3.826E-09 1 0.0000 7 -265.161597590 0.000000000 0.000002 6.625E-10 1 0.0000 8 -265.161597591 0.000000000 0.000001 1.002E-10 1 0.0000 9 -265.161597591 0.000000000 0.000001 2.994E-12 1 0.0000 10 -265.161597591 0.000000000 0.000000 4.052E-13 1 0.0000 11 -265.161597591 0.000000000 0.000000 4.425E-14 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1615975905 AFTER 11 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 11.41 , TOTAL = 5036.7 SECONDS ( 83.9 MIN) WALL CLOCK TIME: STEP = 21.42 , TOTAL = 9603.3 SECONDS ( 160.1 MIN) CPU UTILIZATION: STEP = 53.27%, TOTAL = 52.45% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.29 , TOTAL = 5037.0 SECONDS ( 83.9 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 9603.6 SECONDS ( 160.1 MIN) CPU UTILIZATION: STEP = 100.53%, TOTAL = 52.45% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.29 , TOTAL = 5037.3 SECONDS ( 84.0 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 9603.9 SECONDS ( 160.1 MIN) CPU UTILIZATION: STEP = 100.67%, TOTAL = 52.45% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.161533097 -265.161533097 0.000087 1.502E-08 1 0.0000 2 -265.161533116 -0.000000019 0.000024 5.547E-09 1 0.0000 3 -265.161533122 -0.000000006 0.000016 1.573E-08 1 0.0000 4 -265.161533127 -0.000000005 0.000011 3.173E-09 1 0.0000 5 -265.161533128 -0.000000001 0.000007 5.539E-09 1 0.0000 6 -265.161533129 -0.000000001 0.000002 1.331E-09 1 0.0000 7 -265.161533129 0.000000000 0.000001 3.535E-10 1 0.0000 8 -265.161533129 0.000000000 0.000000 3.107E-11 1 0.0000 9 -265.161533129 0.000000000 0.000000 1.308E-12 1 0.0000 10 -265.161533129 0.000000000 0.000000 3.289E-13 1 0.0000 11 -265.161533129 0.000000000 0.000000 5.082E-14 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1615331290 AFTER 11 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 10.93 , TOTAL = 5048.2 SECONDS ( 84.1 MIN) WALL CLOCK TIME: STEP = 21.30 , TOTAL = 9625.2 SECONDS ( 160.4 MIN) CPU UTILIZATION: STEP = 51.33%, TOTAL = 52.45% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.11 , TOTAL = 5048.3 SECONDS ( 84.1 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 9625.5 SECONDS ( 160.4 MIN) CPU UTILIZATION: STEP = 38.27%, TOTAL = 52.45% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.14 , TOTAL = 5048.4 SECONDS ( 84.1 MIN) WALL CLOCK TIME: STEP = 0.30 , TOTAL = 9625.8 SECONDS ( 160.4 MIN) CPU UTILIZATION: STEP = 46.49%, TOTAL = 52.45% Norm(a2) = 0.2285214511 Norm(b2) = 0.1331964865 Norm(a1) = 0.2245356712 Norm(b1) = 0.1311035983 Alpha(a2,b2) = 0.8476355580 Alpha(a1,b1) = 0.9066004635 Alpha(a1,a2) = 0.9965010846 Alpha(b1,b2) = 0.9968174527 Alpha(a1,b2) = 0.8850920002 Alpha(a2,b1) = 0.8709355404 Lambda 1 = 0.9847199871 Lambda 2 = 2.3065115284 Lambda sc = 2.3193835284 Lambda = 2.3193835284 DELTA ENERGY IS 0.000941313731 NSERCH= 87 ENERGY= -265.2458085 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 HYDROGEN 1.0 -0.0191959 0.0035525 0.0000000 2 OXYGEN 8.0 0.0104900 -0.0781121 0.0000000 3 CARBON 6.0 0.0732347 0.0814689 0.0000000 4 CARBON 6.0 -0.1277228 -0.0411753 0.0000000 5 CARBON 6.0 -0.0237550 -0.0320219 0.0000000 6 OXYGEN 8.0 0.0122626 0.0822427 0.0000000 7 HYDROGEN 1.0 0.0006547 0.0191024 0.0000000 8 HYDROGEN 1.0 0.0407528 -0.0306406 0.0000000 9 HYDROGEN 1.0 0.0332790 -0.0044168 0.0000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 SYM.CRD. 2.3282489 0.0119234 2 SYM.CRD. -0.0841773 -0.0282303 3 SYM.CRD. 0.4307929 0.0262897 4 SYM.CRD. -0.2769891 -0.0114717 5 SYM.CRD. -3.4716672 -0.0002833 6 SYM.CRD. -1.5297271 -0.0966302 7 SYM.CRD. 0.0000000 0.0000000 8 SYM.CRD. 0.0000000 0.0000000 9 SYM.CRD. -0.6903534 0.0260162 10 SYM.CRD. 0.2185036 0.0241604 11 SYM.CRD. 0.0000000 0.0000000 12 SYM.CRD. -0.7939008 0.0399721 13 SYM.CRD. -0.0437099 0.0031568 14 SYM.CRD. 0.3061866 0.0497746 15 SYM.CRD. -0.0234204 0.0290301 16 SYM.CRD. 0.0402770 0.0719431 17 SYM.CRD. 0.2682111 -0.0516739 18 SYM.CRD. 0.0000000 0.0000000 19 SYM.CRD. 0.7462581 -0.0226194 20 SYM.CRD. 0.0000000 0.0000000 21 SYM.CRD. 0.0000000 0.0000000 MAXIMUM GRADIENT = 0.0966302 RMS GRADIENT = 0.0349459 HESSIAN UPDATED USING THE BFGS FORMULA RADIUS OF STEP TAKEN= 0.10376 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00053833 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000012 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 5 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 6 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 7 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.01710706 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.30381623 TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.16 , TOTAL = 5048.6 SECONDS ( 84.1 MIN) WALL CLOCK TIME: STEP = 0.33 , TOTAL = 9626.1 SECONDS ( 160.4 MIN) CPU UTILIZATION: STEP = 48.46%, TOTAL = 52.45% NSERCH= 88 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -1.4003627765 0.6631791926 0.0000000000 OXYGEN 8.0 0.3990114006 -0.6062973450 0.0000000000 CARBON 6.0 1.1067394276 -1.6930944917 0.0000000000 CARBON 6.0 0.3578419703 -2.7777157901 0.0000000000 CARBON 6.0 -1.6220710460 -1.2505364731 0.0000000000 OXYGEN 8.0 -2.0925407998 0.0195469060 0.0000000000 HYDROGEN 1.0 2.1812185379 -1.6795729120 0.0000000000 HYDROGEN 1.0 -2.5182750144 -1.8774920710 0.0000000000 HYDROGEN 1.0 0.2252201902 -3.8358502040 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -1.4003627765 0.6631791926 0.0000000000 OXYGEN 8.0 0.3990114006 -0.6062973450 0.0000000000 CARBON 6.0 1.1067394276 -1.6930944917 0.0000000000 CARBON 6.0 0.3578419703 -2.7777157901 0.0000000000 CARBON 6.0 -1.6220710460 -1.2505364731 0.0000000000 OXYGEN 8.0 -2.0925407998 0.0195469060 0.0000000000 HYDROGEN 1.0 2.1812185379 -1.6795729120 0.0000000000 HYDROGEN 1.0 -2.5182750144 -1.8774920710 0.0000000000 HYDROGEN 1.0 0.2252201902 -3.8358502040 0.0000000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 1 2 4.1613972 2.2021167 2 STRETCH 1 6 1.7861389 0.9451841 3 STRETCH 2 3 2.4508274 1.2969221 4 STRETCH 3 4 2.4907497 1.3180481 5 STRETCH 3 7 2.0306319 1.0745642 6 STRETCH 4 5 4.7251963 2.5004664 7 STRETCH 4 9 2.0152286 1.0664131 8 STRETCH 5 6 2.5594827 1.3544200 9 STRETCH 5 8 2.0668583 1.0937344 10 BEND 1 2 3 2.7624328 158.2757394 11 BEND 1 6 5 1.9651156 112.5928305 12 BEND 2 1 6 1.7781059 101.8779627 13 BEND 2 3 4 1.9600699 112.3037344 14 BEND 2 3 7 2.1354347 122.3513970 15 BEND 3 4 5 1.5180798 86.9795629 16 BEND 3 4 9 2.6619773 152.5200624 17 BEND 4 3 7 2.1876807 125.3448686 18 BEND 4 5 6 2.5825667 147.9701701 19 BEND 4 5 8 1.8741394 107.3802801 20 BEND 5 4 9 2.1031283 120.5003747 21 BEND 6 5 8 1.8264792 104.6495498 22 TORSION 1 2 3 4 0.0000000 0.0000000 23 TORSION 1 6 5 4 0.0000000 0.0000000 24 TORSION 2 1 6 5 0.0000000 0.0000000 25 TORSION 2 3 4 5 0.0000000 0.0000000 26 TORSION 3 2 1 6 0.0000000 0.0000000 27 TORSION 3 4 5 6 0.0000000 0.0000000 28 TORSION 7 3 4 9 0.0000000 0.0000000 29 TORSION 8 5 4 9 0.0000000 0.0000000 30 PLA.BEND 1 2 3 7 0.0000000 0.0000000 31 PLA.BEND 1 6 5 8 0.0000000 0.0000000 32 PLA.BEND 2 3 4 9 0.0000000 0.0000000 33 PLA.BEND 3 4 5 8 0.0000000 0.0000000 34 PLA.BEND 5 4 3 7 0.0000000 0.0000000 35 PLA.BEND 6 5 4 9 0.0000000 0.0000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ HYDROGEN OXYGEN CARBON CARBON 1 HYDROGEN 0.0000000 2.2021167 * 3.4405795 3.8640707 2 OXYGEN 2.2021167 * 0.0000000 1.2969221 * 2.1718087 * 3 CARBON 3.4405795 1.2969221 * 0.0000000 1.3180481 * 4 CARBON 3.8640707 2.1718087 * 1.3180481 * 0.0000000 5 CARBON 1.9265156 * 2.1212775 * 2.7644645 * 2.5004664 * 6 OXYGEN 0.9451841 * 2.5689518 * 3.6288475 3.7187436 7 HYDROGEN 4.2797444 2.0804285 * 1.0745642 * 2.1285253 * 8 HYDROGEN 2.7757410 * 3.1822156 3.6297014 3.0137106 9 HYDROGEN 4.7837000 3.2342256 2.3169977 * 1.0664131 * CARBON OXYGEN HYDROGEN HYDROGEN 1 HYDROGEN 1.9265156 * 0.9451841 * 4.2797444 2.7757410 * 2 OXYGEN 2.1212775 * 2.5689518 * 2.0804285 * 3.1822156 3 CARBON 2.7644645 * 3.6288475 1.0745642 * 3.6297014 4 CARBON 2.5004664 * 3.7187436 2.1285253 * 3.0137106 5 CARBON 0.0000000 1.3544200 * 3.8274122 1.0937344 * 6 OXYGEN 1.3544200 * 0.0000000 4.5991333 1.9442239 * 7 HYDROGEN 3.8274122 4.5991333 0.0000000 4.7036594 8 HYDROGEN 1.0937344 * 1.9442239 * 4.7036594 0.0000000 9 HYDROGEN 3.1774726 4.4984556 2.9112646 * 3.3707466 HYDROGEN 1 HYDROGEN 4.7837000 2 OXYGEN 3.2342256 3 CARBON 2.3169977 * 4 CARBON 1.0664131 * 5 CARBON 3.1774726 6 OXYGEN 4.4984556 7 HYDROGEN 2.9112646 * 8 HYDROGEN 3.3707466 9 HYDROGEN 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.11 , TOTAL = 5048.7 SECONDS ( 84.1 MIN) WALL CLOCK TIME: STEP = 0.21 , TOTAL = 9626.3 SECONDS ( 160.4 MIN) CPU UTILIZATION: STEP = 52.67%, TOTAL = 52.45% CONDITION NUMBER OF OVERLAP MATRIX IS: 3.11923249E+00 ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.24 , TOTAL = 5048.9 SECONDS ( 84.1 MIN) WALL CLOCK TIME: STEP = 0.49 , TOTAL = 9626.8 SECONDS ( 160.4 MIN) CPU UTILIZATION: STEP = 48.49%, TOTAL = 52.45% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.162666591 -265.162666591 0.009577 1.255E-04 1 0.0000 2 -265.163078424 -0.000411833 0.002798 6.639E-05 1 0.0000 3 -265.163127363 -0.000048939 0.001596 1.502E-05 1 0.0000 4 -265.163138813 -0.000011450 0.000731 1.430E-05 1 0.0000 5 -265.163145435 -0.000006622 0.000571 6.327E-05 1 0.0000 6 -265.163151388 -0.000005953 0.000248 3.041E-06 1 0.0000 7 -265.163151911 -0.000000523 0.000099 7.399E-07 1 0.0000 8 -265.163152020 -0.000000109 0.000066 3.953E-08 1 0.0000 9 -265.163152030 -0.000000010 0.000012 6.390E-09 1 0.0000 10 -265.163152031 -0.000000001 0.000004 4.820E-09 1 0.0000 11 -265.163152031 0.000000000 0.000001 6.868E-10 1 0.0000 12 -265.163152031 0.000000000 0.000000 1.513E-10 1 0.0000 13 -265.163152031 0.000000000 0.000000 3.268E-11 1 0.0000 14 -265.163152031 0.000000000 0.000000 9.693E-12 1 0.0000 15 -265.163152031 0.000000000 0.000000 1.858E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1631520313 AFTER 15 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 15.50 , TOTAL = 5064.4 SECONDS ( 84.4 MIN) WALL CLOCK TIME: STEP = 28.86 , TOTAL = 9655.6 SECONDS ( 160.9 MIN) CPU UTILIZATION: STEP = 53.71%, TOTAL = 52.45% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.29 , TOTAL = 5064.7 SECONDS ( 84.4 MIN) WALL CLOCK TIME: STEP = 0.28 , TOTAL = 9655.9 SECONDS ( 160.9 MIN) CPU UTILIZATION: STEP = 102.31%, TOTAL = 52.45% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.29 , TOTAL = 5065.0 SECONDS ( 84.4 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 9656.2 SECONDS ( 160.9 MIN) CPU UTILIZATION: STEP = 100.67%, TOTAL = 52.45% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.163216589 -265.163216589 0.000042 9.311E-09 1 0.0000 2 -265.163216596 -0.000000007 0.000015 4.769E-09 1 0.0000 3 -265.163216598 -0.000000002 0.000006 4.650E-09 1 0.0000 4 -265.163216599 -0.000000001 0.000007 4.185E-10 1 0.0000 5 -265.163216599 0.000000000 0.000004 9.132E-10 1 0.0000 6 -265.163216599 0.000000000 0.000003 1.111E-09 1 0.0000 7 -265.163216599 0.000000000 0.000001 1.894E-10 1 0.0000 8 -265.163216599 0.000000000 0.000001 3.498E-11 1 0.0000 9 -265.163216599 0.000000000 0.000000 1.274E-12 1 0.0000 10 -265.163216599 0.000000000 0.000000 2.982E-13 1 0.0000 11 -265.163216599 0.000000000 0.000000 4.693E-14 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1632165993 AFTER 11 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 12.54 , TOTAL = 5077.6 SECONDS ( 84.6 MIN) WALL CLOCK TIME: STEP = 21.48 , TOTAL = 9677.7 SECONDS ( 161.3 MIN) CPU UTILIZATION: STEP = 58.38%, TOTAL = 52.47% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.29 , TOTAL = 5077.9 SECONDS ( 84.6 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 9678.0 SECONDS ( 161.3 MIN) CPU UTILIZATION: STEP = 99.14%, TOTAL = 52.47% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.31 , TOTAL = 5078.2 SECONDS ( 84.6 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 9678.3 SECONDS ( 161.3 MIN) CPU UTILIZATION: STEP = 105.41%, TOTAL = 52.47% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.163281082 -265.163281082 0.000055 1.124E-08 1 0.0000 2 -265.163281093 -0.000000011 0.000021 8.745E-09 1 0.0000 3 -265.163281097 -0.000000004 0.000010 1.128E-08 1 0.0000 4 -265.163281099 -0.000000002 0.000010 1.363E-09 1 0.0000 5 -265.163281100 -0.000000001 0.000007 3.211E-09 1 0.0000 6 -265.163281100 0.000000000 0.000004 3.257E-09 1 0.0000 7 -265.163281101 0.000000000 0.000001 4.097E-10 1 0.0000 8 -265.163281101 0.000000000 0.000001 6.256E-11 1 0.0000 9 -265.163281101 0.000000000 0.000000 3.565E-12 1 0.0000 10 -265.163281101 0.000000000 0.000000 7.045E-13 1 0.0000 11 -265.163281101 0.000000000 0.000000 1.539E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1632811007 AFTER 11 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 12.50 , TOTAL = 5090.7 SECONDS ( 84.8 MIN) WALL CLOCK TIME: STEP = 21.51 , TOTAL = 9699.8 SECONDS ( 161.7 MIN) CPU UTILIZATION: STEP = 58.11%, TOTAL = 52.48% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.14 , TOTAL = 5090.8 SECONDS ( 84.8 MIN) WALL CLOCK TIME: STEP = 0.27 , TOTAL = 9700.1 SECONDS ( 161.7 MIN) CPU UTILIZATION: STEP = 50.94%, TOTAL = 52.48% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.17 , TOTAL = 5091.0 SECONDS ( 84.8 MIN) WALL CLOCK TIME: STEP = 0.33 , TOTAL = 9700.4 SECONDS ( 161.7 MIN) CPU UTILIZATION: STEP = 51.37%, TOTAL = 52.48% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.163087841 -265.163087841 0.000150 4.849E-08 1 0.0000 2 -265.163087903 -0.000000063 0.000044 2.421E-08 1 0.0000 3 -265.163087924 -0.000000020 0.000025 4.584E-08 1 0.0000 4 -265.163087936 -0.000000012 0.000022 6.778E-09 1 0.0000 5 -265.163087939 -0.000000003 0.000018 1.193E-08 1 0.0000 6 -265.163087941 -0.000000002 0.000009 1.391E-08 1 0.0000 7 -265.163087942 -0.000000001 0.000002 9.519E-10 1 0.0000 8 -265.163087942 0.000000000 0.000002 1.984E-10 1 0.0000 9 -265.163087942 0.000000000 0.000000 9.872E-12 1 0.0000 10 -265.163087942 0.000000000 0.000000 1.442E-12 1 0.0000 11 -265.163087942 0.000000000 0.000000 2.619E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1630879418 AFTER 11 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 9.82 , TOTAL = 5100.8 SECONDS ( 85.0 MIN) WALL CLOCK TIME: STEP = 21.82 , TOTAL = 9722.2 SECONDS ( 162.0 MIN) CPU UTILIZATION: STEP = 45.00%, TOTAL = 52.47% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.29 , TOTAL = 5101.1 SECONDS ( 85.0 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 9722.5 SECONDS ( 162.0 MIN) CPU UTILIZATION: STEP = 100.81%, TOTAL = 52.47% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.27 , TOTAL = 5101.4 SECONDS ( 85.0 MIN) WALL CLOCK TIME: STEP = 0.26 , TOTAL = 9722.8 SECONDS ( 162.0 MIN) CPU UTILIZATION: STEP = 105.30%, TOTAL = 52.47% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.163023764 -265.163023764 0.000045 7.553E-09 1 0.0000 2 -265.163023771 -0.000000007 0.000017 4.158E-09 1 0.0000 3 -265.163023774 -0.000000003 0.000011 8.886E-09 1 0.0000 4 -265.163023776 -0.000000002 0.000010 2.844E-09 1 0.0000 5 -265.163023777 -0.000000001 0.000007 1.934E-09 1 0.0000 6 -265.163023777 0.000000000 0.000003 4.916E-10 1 0.0000 7 -265.163023777 0.000000000 0.000001 2.042E-10 1 0.0000 8 -265.163023777 0.000000000 0.000001 4.220E-11 1 0.0000 9 -265.163023777 0.000000000 0.000000 3.027E-12 1 0.0000 10 -265.163023777 0.000000000 0.000000 2.003E-13 1 0.0000 11 -265.163023777 0.000000000 0.000000 3.152E-14 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1630237773 AFTER 11 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 11.23 , TOTAL = 5112.6 SECONDS ( 85.2 MIN) WALL CLOCK TIME: STEP = 21.10 , TOTAL = 9743.9 SECONDS ( 162.4 MIN) CPU UTILIZATION: STEP = 53.22%, TOTAL = 52.47% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.15 , TOTAL = 5112.7 SECONDS ( 85.2 MIN) WALL CLOCK TIME: STEP = 0.32 , TOTAL = 9744.2 SECONDS ( 162.4 MIN) CPU UTILIZATION: STEP = 47.52%, TOTAL = 52.47% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.14 , TOTAL = 5112.9 SECONDS ( 85.2 MIN) WALL CLOCK TIME: STEP = 0.26 , TOTAL = 9744.4 SECONDS ( 162.4 MIN) CPU UTILIZATION: STEP = 54.66%, TOTAL = 52.47% Norm(a2) = 0.2296955738 Norm(b2) = 0.1261036934 Norm(a1) = 0.2285214511 Norm(b1) = 0.1331964865 Alpha(a2,b2) = 0.9885673428 Alpha(a1,b1) = 0.8476355580 Alpha(a1,a2) = 0.9944078876 Alpha(b1,b2) = 0.9271750413 Alpha(a1,b2) = 0.9773380185 Alpha(a2,b1) = 0.8914191499 Lambda 1 = 1.6739919763 Lambda 2 = 1.7160639101 Lambda sc = 1.7738208078 Lambda = 1.7738208078 DELTA ENERGY IS 0.000743807341 NSERCH= 88 ENERGY= -265.2476024 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 HYDROGEN 1.0 -0.0074910 0.0008549 0.0000000 2 OXYGEN 8.0 0.0093295 -0.0017946 0.0000000 3 CARBON 6.0 0.0273699 0.0136858 0.0000000 4 CARBON 6.0 -0.0047525 -0.0143888 0.0000000 5 CARBON 6.0 -0.0128099 -0.0143898 0.0000000 6 OXYGEN 8.0 -0.0035006 0.0150264 0.0000000 7 HYDROGEN 1.0 -0.0008460 -0.0006471 0.0000000 8 HYDROGEN 1.0 -0.0029883 0.0011616 0.0000000 9 HYDROGEN 1.0 -0.0043112 0.0004916 0.0000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 SYM.CRD. 2.3176684 0.0143353 2 SYM.CRD. -0.0892346 -0.0072378 3 SYM.CRD. 0.4144948 0.0189911 4 SYM.CRD. -0.2760807 0.0147224 5 SYM.CRD. -3.4860919 -0.0160533 6 SYM.CRD. -1.5074147 -0.0023342 7 SYM.CRD. 0.0000000 0.0000000 8 SYM.CRD. 0.0000000 0.0000000 9 SYM.CRD. -0.6810610 -0.0128414 10 SYM.CRD. 0.2449625 -0.0037677 11 SYM.CRD. 0.0000000 0.0000000 12 SYM.CRD. -0.8055951 -0.0029597 13 SYM.CRD. -0.0649249 0.0111985 14 SYM.CRD. 0.3209256 0.0106405 15 SYM.CRD. -0.0137454 0.0063632 16 SYM.CRD. 0.0347682 0.0140220 17 SYM.CRD. 0.2595531 0.0041744 18 SYM.CRD. 0.0000000 0.0000000 19 SYM.CRD. 0.7355041 -0.0064332 20 SYM.CRD. 0.0000000 0.0000000 21 SYM.CRD. 0.0000000 0.0000000 MAXIMUM GRADIENT = 0.0189911 RMS GRADIENT = 0.0093117 HESSIAN UPDATED USING THE BFGS FORMULA RADIUS OF STEP TAKEN= 0.10393 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00053612 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000013 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 5 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 6 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 7 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 8 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 9 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 10 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 11 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 12 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 13 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 14 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 15 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 16 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 17 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 18 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 19 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 20 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 21 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 22 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 23 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 24 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 25 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 26 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 27 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 28 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 29 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 30 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 31 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.01818468 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.31196254 TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.58 , TOTAL = 5113.5 SECONDS ( 85.2 MIN) WALL CLOCK TIME: STEP = 1.17 , TOTAL = 9745.6 SECONDS ( 162.4 MIN) CPU UTILIZATION: STEP = 49.43%, TOTAL = 52.47% NSERCH= 89 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -1.4247630989 0.6908894290 0.0000000000 OXYGEN 8.0 0.3894202641 -0.6032276320 0.0000000000 CARBON 6.0 1.0964047074 -1.6925244872 0.0000000000 CARBON 6.0 0.3482223097 -2.7728380196 0.0000000000 CARBON 6.0 -1.5995448898 -1.2505190342 0.0000000000 OXYGEN 8.0 -2.0830203375 0.0099295012 0.0000000000 HYDROGEN 1.0 2.1710238351 -1.6834292132 0.0000000000 HYDROGEN 1.0 -2.5040235739 -1.8674917896 0.0000000000 HYDROGEN 1.0 0.2160637351 -3.8308611945 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -1.4247630989 0.6908894290 0.0000000000 OXYGEN 8.0 0.3894202641 -0.6032276320 0.0000000000 CARBON 6.0 1.0964047074 -1.6925244872 0.0000000000 CARBON 6.0 0.3482223097 -2.7728380196 0.0000000000 CARBON 6.0 -1.5995448898 -1.2505190342 0.0000000000 OXYGEN 8.0 -2.0830203375 0.0099295012 0.0000000000 HYDROGEN 1.0 2.1710238351 -1.6834292132 0.0000000000 HYDROGEN 1.0 -2.5040235739 -1.8674917896 0.0000000000 HYDROGEN 1.0 0.2160637351 -3.8308611945 0.0000000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 1 2 4.2111645 2.2284524 2 STRETCH 1 6 1.7897701 0.9471056 3 STRETCH 2 3 2.4540219 1.2986126 4 STRETCH 3 4 2.4832856 1.3140983 5 STRETCH 3 7 2.0308084 1.0746576 6 STRETCH 4 5 4.6715816 2.4720947 7 STRETCH 4 9 2.0149114 1.0662452 8 STRETCH 5 6 2.5511154 1.3499922 9 STRETCH 5 8 2.0690015 1.0948685 10 BEND 1 2 3 2.7661065 158.4862308 11 BEND 1 6 5 2.0068786 114.9856756 12 BEND 2 1 6 1.7196255 98.5272824 13 BEND 2 3 4 1.9601854 112.3103486 14 BEND 2 3 7 2.1380246 122.4997864 15 BEND 3 4 5 1.5131093 86.6947780 16 BEND 3 4 9 2.6601444 152.4150458 17 BEND 4 3 7 2.1849753 125.1898649 18 BEND 4 5 6 2.6004653 148.9956846 19 BEND 4 5 8 1.8795579 107.6907347 20 BEND 5 4 9 2.1099316 120.8901762 21 BEND 6 5 8 1.8031621 103.3135807 22 TORSION 1 2 3 4 0.0000000 0.0000000 23 TORSION 1 6 5 4 0.0000000 0.0000000 24 TORSION 2 1 6 5 0.0000000 0.0000009 25 TORSION 2 3 4 5 0.0000000 0.0000000 26 TORSION 3 2 1 6 0.0000000 0.0000000 27 TORSION 3 4 5 6 0.0000000 0.0000000 28 TORSION 7 3 4 9 0.0000000 0.0000000 29 TORSION 8 5 4 9 0.0000000 0.0000000 30 PLA.BEND 1 2 3 7 0.0000000 0.0000000 31 PLA.BEND 1 6 5 8 0.0000000 0.0000000 32 PLA.BEND 2 3 4 9 0.0000000 0.0000000 33 PLA.BEND 3 4 5 8 0.0000000 0.0000000 34 PLA.BEND 5 4 3 7 0.0000000 0.0000000 35 PLA.BEND 6 5 4 9 0.0000000 0.0000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ HYDROGEN OXYGEN CARBON CARBON 1 HYDROGEN 0.0000000 2.2284524 * 3.4694306 3.8911290 2 OXYGEN 2.2284524 * 0.0000000 1.2986126 * 2.1700015 * 3 CARBON 3.4694306 1.2986126 * 0.0000000 1.3140983 * 4 CARBON 3.8911290 2.1700015 * 1.3140983 * 0.0000000 5 CARBON 1.9492602 * 2.0916425 * 2.7319431 * 2.4720947 * 6 OXYGEN 0.9471056 * 2.5473367 * 3.6065348 3.6952315 7 HYDROGEN 4.3089526 2.0834939 * 1.0746576 * 2.1235388 * 8 HYDROGEN 2.7767099 * 3.1575910 3.6046772 2.9924836 * 9 HYDROGEN 4.8102538 3.2322857 2.3124628 * 1.0662452 * CARBON OXYGEN HYDROGEN HYDROGEN 1 HYDROGEN 1.9492602 * 0.9471056 * 4.3089526 2.7767099 * 2 OXYGEN 2.0916425 * 2.5473367 * 2.0834939 * 3.1575910 3 CARBON 2.7319431 * 3.6065348 1.0746576 * 3.6046772 4 CARBON 2.4720947 * 3.6952315 2.1235388 * 2.9924836 * 5 CARBON 0.0000000 1.3499922 * 3.7953392 1.0948685 * 6 OXYGEN 1.3499922 * 0.0000000 4.5786849 1.9240464 * 7 HYDROGEN 3.7953392 4.5786849 0.0000000 4.6786694 8 HYDROGEN 1.0948685 * 1.9240464 * 4.6786694 0.0000000 9 HYDROGEN 3.1550912 4.4763222 2.9040202 * 3.3546526 HYDROGEN 1 HYDROGEN 4.8102538 2 OXYGEN 3.2322857 3 CARBON 2.3124628 * 4 CARBON 1.0662452 * 5 CARBON 3.1550912 6 OXYGEN 4.4763222 7 HYDROGEN 2.9040202 * 8 HYDROGEN 3.3546526 9 HYDROGEN 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.11 , TOTAL = 5113.6 SECONDS ( 85.2 MIN) WALL CLOCK TIME: STEP = 0.21 , TOTAL = 9745.8 SECONDS ( 162.4 MIN) CPU UTILIZATION: STEP = 52.75%, TOTAL = 52.47% CONDITION NUMBER OF OVERLAP MATRIX IS: 3.12891040E+00 ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.25 , TOTAL = 5113.8 SECONDS ( 85.2 MIN) WALL CLOCK TIME: STEP = 0.49 , TOTAL = 9746.3 SECONDS ( 162.4 MIN) CPU UTILIZATION: STEP = 50.62%, TOTAL = 52.47% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.163329129 -265.163329129 0.008865 1.229E-04 1 0.0000 2 -265.163726764 -0.000397635 0.002790 6.890E-05 1 0.0000 3 -265.163779469 -0.000052705 0.001787 2.099E-05 1 0.0000 4 -265.163793256 -0.000013786 0.000822 2.821E-05 1 0.0000 5 -265.163803134 -0.000009878 0.000651 7.455E-05 1 0.0000 6 -265.163810130 -0.000006996 0.000195 2.949E-06 1 0.0000 7 -265.163810686 -0.000000556 0.000090 7.451E-07 1 0.0000 8 -265.163810795 -0.000000109 0.000052 5.470E-08 1 0.0000 9 -265.163810804 -0.000000009 0.000020 1.388E-08 1 0.0000 10 -265.163810806 -0.000000002 0.000005 5.470E-09 1 0.0000 11 -265.163810807 0.000000000 0.000001 7.294E-10 1 0.0000 12 -265.163810807 0.000000000 0.000000 1.260E-10 1 0.0000 13 -265.163810807 0.000000000 0.000000 1.786E-11 1 0.0000 14 -265.163810807 0.000000000 0.000000 4.266E-12 1 0.0000 15 -265.163810807 0.000000000 0.000000 8.047E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1638108065 AFTER 15 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 17.52 , TOTAL = 5131.3 SECONDS ( 85.5 MIN) WALL CLOCK TIME: STEP = 29.85 , TOTAL = 9776.2 SECONDS ( 162.9 MIN) CPU UTILIZATION: STEP = 58.69%, TOTAL = 52.49% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.10 , TOTAL = 5131.4 SECONDS ( 85.5 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 9776.4 SECONDS ( 162.9 MIN) CPU UTILIZATION: STEP = 34.79%, TOTAL = 52.49% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.11 , TOTAL = 5131.6 SECONDS ( 85.5 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 9776.7 SECONDS ( 162.9 MIN) CPU UTILIZATION: STEP = 38.18%, TOTAL = 52.49% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.163875119 -265.163875119 0.000036 8.748E-09 1 0.0000 2 -265.163875125 -0.000000006 0.000014 5.207E-09 1 0.0000 3 -265.163875127 -0.000000002 0.000006 4.747E-09 1 0.0000 4 -265.163875128 -0.000000001 0.000006 4.690E-10 1 0.0000 5 -265.163875128 0.000000000 0.000003 1.181E-09 1 0.0000 6 -265.163875128 0.000000000 0.000002 7.979E-10 1 0.0000 7 -265.163875128 0.000000000 0.000001 3.201E-10 1 0.0000 8 -265.163875128 0.000000000 0.000000 2.866E-11 1 0.0000 9 -265.163875128 0.000000000 0.000000 1.676E-12 1 0.0000 10 -265.163875128 0.000000000 0.000000 4.849E-13 1 0.0000 11 -265.163875128 0.000000000 0.000000 8.073E-14 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1638751281 AFTER 11 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 11.38 , TOTAL = 5142.9 SECONDS ( 85.7 MIN) WALL CLOCK TIME: STEP = 21.31 , TOTAL = 9798.1 SECONDS ( 163.3 MIN) CPU UTILIZATION: STEP = 53.39%, TOTAL = 52.49% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.10 , TOTAL = 5143.0 SECONDS ( 85.7 MIN) WALL CLOCK TIME: STEP = 0.30 , TOTAL = 9798.4 SECONDS ( 163.3 MIN) CPU UTILIZATION: STEP = 33.18%, TOTAL = 52.49% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.10 , TOTAL = 5143.1 SECONDS ( 85.7 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 9798.6 SECONDS ( 163.3 MIN) CPU UTILIZATION: STEP = 34.79%, TOTAL = 52.49% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.163939366 -265.163939366 0.000054 1.159E-08 1 0.0000 2 -265.163939378 -0.000000012 0.000028 1.482E-08 1 0.0000 3 -265.163939384 -0.000000006 0.000011 1.435E-08 1 0.0000 4 -265.163939387 -0.000000004 0.000013 2.879E-09 1 0.0000 5 -265.163939388 -0.000000001 0.000008 5.903E-09 1 0.0000 6 -265.163939389 -0.000000001 0.000005 5.363E-09 1 0.0000 7 -265.163939390 0.000000000 0.000002 1.281E-09 1 0.0000 8 -265.163939390 0.000000000 0.000001 1.101E-10 1 0.0000 9 -265.163939390 0.000000000 0.000000 9.736E-12 1 0.0000 10 -265.163939390 0.000000000 0.000000 2.293E-12 1 0.0000 11 -265.163939390 0.000000000 0.000000 3.019E-13 1 0.0000 12 -265.163939390 0.000000000 0.000000 2.122E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1639393898 AFTER 12 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 11.50 , TOTAL = 5154.6 SECONDS ( 85.9 MIN) WALL CLOCK TIME: STEP = 23.12 , TOTAL = 9821.8 SECONDS ( 163.7 MIN) CPU UTILIZATION: STEP = 49.73%, TOTAL = 52.48% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.11 , TOTAL = 5154.7 SECONDS ( 85.9 MIN) WALL CLOCK TIME: STEP = 0.32 , TOTAL = 9822.1 SECONDS ( 163.7 MIN) CPU UTILIZATION: STEP = 34.63%, TOTAL = 52.48% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.10 , TOTAL = 5154.8 SECONDS ( 85.9 MIN) WALL CLOCK TIME: STEP = 0.28 , TOTAL = 9822.4 SECONDS ( 163.7 MIN) CPU UTILIZATION: STEP = 36.22%, TOTAL = 52.48% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.163746638 -265.163746638 0.000162 5.519E-08 1 0.0000 2 -265.163746715 -0.000000076 0.000046 3.161E-08 1 0.0000 3 -265.163746741 -0.000000026 0.000030 6.959E-08 1 0.0000 4 -265.163746757 -0.000000017 0.000027 9.600E-09 1 0.0000 5 -265.163746761 -0.000000004 0.000020 1.615E-08 1 0.0000 6 -265.163746764 -0.000000003 0.000011 1.989E-08 1 0.0000 7 -265.163746765 -0.000000001 0.000003 1.312E-09 1 0.0000 8 -265.163746766 0.000000000 0.000003 3.588E-10 1 0.0000 9 -265.163746766 0.000000000 0.000001 2.045E-11 1 0.0000 10 -265.163746766 0.000000000 0.000000 3.084E-12 1 0.0000 11 -265.163746766 0.000000000 0.000000 6.282E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1637467656 AFTER 11 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 12.07 , TOTAL = 5166.9 SECONDS ( 86.1 MIN) WALL CLOCK TIME: STEP = 21.97 , TOTAL = 9844.3 SECONDS ( 164.1 MIN) CPU UTILIZATION: STEP = 54.95%, TOTAL = 52.49% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.16 , TOTAL = 5167.1 SECONDS ( 86.1 MIN) WALL CLOCK TIME: STEP = 0.31 , TOTAL = 9844.6 SECONDS ( 164.1 MIN) CPU UTILIZATION: STEP = 52.00%, TOTAL = 52.49% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.14 , TOTAL = 5167.2 SECONDS ( 86.1 MIN) WALL CLOCK TIME: STEP = 0.26 , TOTAL = 9844.9 SECONDS ( 164.1 MIN) CPU UTILIZATION: STEP = 54.67%, TOTAL = 52.49% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.163682641 -265.163682641 0.000059 9.918E-09 1 0.0000 2 -265.163682654 -0.000000012 0.000028 9.714E-09 1 0.0000 3 -265.163682660 -0.000000007 0.000014 1.368E-08 1 0.0000 4 -265.163682664 -0.000000004 0.000014 5.358E-09 1 0.0000 5 -265.163682666 -0.000000002 0.000008 3.430E-09 1 0.0000 6 -265.163682667 -0.000000001 0.000005 1.317E-09 1 0.0000 7 -265.163682667 0.000000000 0.000002 9.699E-10 1 0.0000 8 -265.163682667 0.000000000 0.000001 1.438E-10 1 0.0000 9 -265.163682667 0.000000000 0.000001 9.725E-12 1 0.0000 10 -265.163682667 0.000000000 0.000000 8.223E-13 1 0.0000 11 -265.163682667 0.000000000 0.000000 8.361E-14 1 0.0000 12 -265.163682667 0.000000000 0.000000 4.114E-14 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1636826672 AFTER 12 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 11.94 , TOTAL = 5179.1 SECONDS ( 86.3 MIN) WALL CLOCK TIME: STEP = 22.99 , TOTAL = 9867.9 SECONDS ( 164.5 MIN) CPU UTILIZATION: STEP = 51.94%, TOTAL = 52.48% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.09 , TOTAL = 5179.2 SECONDS ( 86.3 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 9868.2 SECONDS ( 164.5 MIN) CPU UTILIZATION: STEP = 31.19%, TOTAL = 52.48% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.12 , TOTAL = 5179.4 SECONDS ( 86.3 MIN) WALL CLOCK TIME: STEP = 0.30 , TOTAL = 9868.5 SECONDS ( 164.5 MIN) CPU UTILIZATION: STEP = 40.39%, TOTAL = 52.48% Norm(a2) = 0.2386459315 Norm(b2) = 0.1204722514 Norm(a1) = 0.2296955738 Norm(b1) = 0.1261036934 Alpha(a2,b2) = 0.9862424850 Alpha(a1,b1) = 0.9885673428 Alpha(a1,a2) = 0.9945517324 Alpha(b1,b2) = 0.9952212884 Alpha(a1,b2) = 0.9909151743 Alpha(a2,b1) = 0.9742912120 Lambda 1 = 1.4636001480 Lambda 2 = 1.5174117858 Lambda sc = 1.5567859335 Lambda = 1.5567859335 DELTA ENERGY IS 0.000477844625 NSERCH= 89 ENERGY= -265.2486422 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 HYDROGEN 1.0 -0.0093751 0.0053499 0.0000000 2 OXYGEN 8.0 0.0044580 -0.0057887 0.0000000 3 CARBON 6.0 0.0268968 0.0119086 0.0000000 4 CARBON 6.0 -0.0047578 -0.0141122 0.0000000 5 CARBON 6.0 -0.0116654 -0.0122183 0.0000000 6 OXYGEN 8.0 -0.0008168 0.0136127 0.0000000 7 HYDROGEN 1.0 -0.0005446 -0.0001416 0.0000000 8 HYDROGEN 1.0 -0.0016523 0.0009637 0.0000000 9 HYDROGEN 1.0 -0.0025427 0.0004259 0.0000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 SYM.CRD. 2.3047414 0.0137156 2 SYM.CRD. -0.0930399 -0.0055975 3 SYM.CRD. 0.3966494 0.0141429 4 SYM.CRD. -0.2752942 0.0079343 5 SYM.CRD. -3.4981986 -0.0166964 6 SYM.CRD. -1.4870085 -0.0043627 7 SYM.CRD. 0.0000000 0.0000000 8 SYM.CRD. 0.0000000 0.0000000 9 SYM.CRD. -0.6706319 -0.0060640 10 SYM.CRD. 0.2714214 -0.0002416 11 SYM.CRD. 0.0000000 0.0000000 12 SYM.CRD. -0.8170513 -0.0044164 13 SYM.CRD. -0.0871359 0.0081495 14 SYM.CRD. 0.3341603 0.0092024 15 SYM.CRD. -0.0008324 0.0051532 16 SYM.CRD. 0.0288157 0.0150297 17 SYM.CRD. 0.2508833 0.0022436 18 SYM.CRD. 0.0000000 0.0000000 19 SYM.CRD. 0.7268508 -0.0052792 20 SYM.CRD. 0.0000000 0.0000000 21 SYM.CRD. 0.0000000 0.0000000 MAXIMUM GRADIENT = 0.0166964 RMS GRADIENT = 0.0077859 HESSIAN UPDATED USING THE BFGS FORMULA RADIUS OF STEP TAKEN= 0.10935 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00057002 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000017 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 5 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 6 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 7 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 8 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 9 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 10 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 11 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 12 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 13 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 14 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 15 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 16 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 17 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 18 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 19 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 20 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 21 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 22 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 23 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 24 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 25 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 26 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 27 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 28 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 29 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 30 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 31 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 32 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 33 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 34 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.01912892 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.29901597 TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.47 , TOTAL = 5179.8 SECONDS ( 86.3 MIN) WALL CLOCK TIME: STEP = 1.41 , TOTAL = 9869.9 SECONDS ( 164.5 MIN) CPU UTILIZATION: STEP = 33.44%, TOTAL = 52.48% NSERCH= 90 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -1.4507623806 0.7165527435 0.0000000000 OXYGEN 8.0 0.3785124425 -0.5988029467 0.0000000000 CARBON 6.0 1.0816015061 -1.6921296192 0.0000000000 CARBON 6.0 0.3374511136 -2.7677387717 0.0000000000 CARBON 6.0 -1.5717224304 -1.2501954158 0.0000000000 OXYGEN 8.0 -2.0721310922 -0.0009813116 0.0000000000 HYDROGEN 1.0 2.1565755340 -1.6891559367 0.0000000000 HYDROGEN 1.0 -2.4845617585 -1.8581412218 0.0000000000 HYDROGEN 1.0 0.2105770312 -3.8264795974 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -1.4507623806 0.7165527435 0.0000000000 OXYGEN 8.0 0.3785124425 -0.5988029467 0.0000000000 CARBON 6.0 1.0816015061 -1.6921296192 0.0000000000 CARBON 6.0 0.3374511136 -2.7677387717 0.0000000000 CARBON 6.0 -1.5717224304 -1.2501954158 0.0000000000 OXYGEN 8.0 -2.0721310922 -0.0009813116 0.0000000000 HYDROGEN 1.0 2.1565755340 -1.6891559367 0.0000000000 HYDROGEN 1.0 -2.4845617585 -1.8581412218 0.0000000000 HYDROGEN 1.0 0.2105770312 -3.8264795974 0.0000000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 1 2 4.2577195 2.2530883 2 STRETCH 1 6 1.7937016 0.9491861 3 STRETCH 2 3 2.4564239 1.2998836 4 STRETCH 3 4 2.4716394 1.3079353 5 STRETCH 3 7 2.0314141 1.0749781 6 STRETCH 4 5 4.6087164 2.4388279 7 STRETCH 4 9 2.0150445 1.0663157 8 STRETCH 5 6 2.5430297 1.3457135 9 STRETCH 5 8 2.0725683 1.0967560 10 BEND 1 2 3 2.7656894 158.4623302 11 BEND 1 6 5 2.0468901 117.2781657 12 BEND 2 1 6 1.6610909 95.1734967 13 BEND 2 3 4 1.9648733 112.5789466 14 BEND 2 3 7 2.1395204 122.5854880 15 BEND 3 4 5 1.5044208 86.1969603 16 BEND 3 4 9 2.6556298 152.1563776 17 BEND 4 3 7 2.1787916 124.8355653 18 BEND 4 5 6 2.6234062 150.3101005 19 BEND 4 5 8 1.8824511 107.8565012 20 BEND 5 4 9 2.1231348 121.6466621 21 BEND 6 5 8 1.7773281 101.8333983 22 TORSION 1 2 3 4 0.0000000 0.0000000 23 TORSION 1 6 5 4 0.0000000 0.0000000 24 TORSION 2 1 6 5 0.0000000 0.0000000 25 TORSION 2 3 4 5 0.0000000 0.0000000 26 TORSION 3 2 1 6 0.0000000 0.0000000 27 TORSION 3 4 5 6 0.0000000 0.0000000 28 TORSION 7 3 4 9 0.0000000 0.0000000 29 TORSION 8 5 4 9 0.0000000 0.0000000 30 PLA.BEND 1 2 3 7 0.0000000 0.0000000 31 PLA.BEND 1 6 5 8 0.0000000 0.0000000 32 PLA.BEND 2 3 4 9 0.0000000 0.0000000 33 PLA.BEND 3 4 5 8 0.0000000 0.0000000 34 PLA.BEND 5 4 3 7 0.0000000 0.0000000 35 PLA.BEND 6 5 4 9 0.0000000 0.0000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ HYDROGEN OXYGEN CARBON CARBON 1 HYDROGEN 0.0000000 2.2530883 * 3.4949417 3.9163752 2 OXYGEN 2.2530883 * 0.0000000 1.2998836 * 2.1693245 * 3 CARBON 3.4949417 1.2998836 * 0.0000000 1.3079353 * 4 CARBON 3.9163752 2.1693245 * 1.3079353 * 0.0000000 5 CARBON 1.9704643 * 2.0561440 * 2.6898762 * 2.4388279 * 6 OXYGEN 0.9491861 * 2.5225076 * 3.5785489 3.6689281 7 HYDROGEN 4.3359337 2.0857560 * 1.0749781 * 2.1148415 * 8 HYDROGEN 2.7744892 * 3.1277990 3.5700252 2.9649830 * 9 HYDROGEN 4.8372711 3.2320425 2.3052404 * 1.0663157 * CARBON OXYGEN HYDROGEN HYDROGEN 1 HYDROGEN 1.9704643 * 0.9491861 * 4.3359337 2.7744892 * 2 OXYGEN 2.0561440 * 2.5225076 * 2.0857560 * 3.1277990 3 CARBON 2.6898762 * 3.5785489 1.0749781 * 3.5700252 4 CARBON 2.4388279 * 3.6689281 2.1148415 * 2.9649830 * 5 CARBON 0.0000000 1.3457135 * 3.7540501 1.0967560 * 6 OXYGEN 1.3457135 * 0.0000000 4.5532289 1.9024043 * 7 HYDROGEN 3.7540501 4.5532289 0.0000000 4.6442127 8 HYDROGEN 1.0967560 * 1.9024043 * 4.6442127 0.0000000 9 HYDROGEN 3.1327036 4.4547944 2.8905125 * 3.3373836 HYDROGEN 1 HYDROGEN 4.8372711 2 OXYGEN 3.2320425 3 CARBON 2.3052404 * 4 CARBON 1.0663157 * 5 CARBON 3.1327036 6 OXYGEN 4.4547944 7 HYDROGEN 2.8905125 * 8 HYDROGEN 3.3373836 9 HYDROGEN 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.06 , TOTAL = 5179.9 SECONDS ( 86.3 MIN) WALL CLOCK TIME: STEP = 0.21 , TOTAL = 9870.1 SECONDS ( 164.5 MIN) CPU UTILIZATION: STEP = 28.89%, TOTAL = 52.48% CONDITION NUMBER OF OVERLAP MATRIX IS: 3.14200348E+00 ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.15 , TOTAL = 5180.0 SECONDS ( 86.3 MIN) WALL CLOCK TIME: STEP = 0.46 , TOTAL = 9870.5 SECONDS ( 164.5 MIN) CPU UTILIZATION: STEP = 32.48%, TOTAL = 52.48% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.163526477 -265.163526477 0.008558 1.657E-04 1 0.0000 2 -265.164033928 -0.000507451 0.002843 1.079E-04 1 0.0000 3 -265.164112860 -0.000078932 0.002502 4.311E-05 1 0.0000 4 -265.164136670 -0.000023810 0.001099 7.708E-05 1 0.0000 5 -265.164156709 -0.000020038 0.000820 1.025E-04 1 0.0000 6 -265.164166811 -0.000010102 0.000224 4.117E-06 1 0.0000 7 -265.164167584 -0.000000773 0.000090 1.083E-06 1 0.0000 8 -265.164167729 -0.000000145 0.000035 1.130E-07 1 0.0000 9 -265.164167742 -0.000000013 0.000016 4.413E-08 1 0.0000 10 -265.164167745 -0.000000003 0.000008 4.981E-09 1 0.0000 11 -265.164167745 0.000000000 0.000002 8.110E-10 1 0.0000 12 -265.164167745 0.000000000 0.000000 2.221E-10 1 0.0000 13 -265.164167745 0.000000000 0.000000 5.580E-11 1 0.0000 14 -265.164167745 0.000000000 0.000000 7.761E-12 1 0.0000 15 -265.164167745 0.000000000 0.000000 1.340E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1641677451 AFTER 15 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 14.14 , TOTAL = 5194.2 SECONDS ( 86.6 MIN) WALL CLOCK TIME: STEP = 29.74 , TOTAL = 9900.3 SECONDS ( 165.0 MIN) CPU UTILIZATION: STEP = 47.55%, TOTAL = 52.47% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.29 , TOTAL = 5194.5 SECONDS ( 86.6 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 9900.6 SECONDS ( 165.0 MIN) CPU UTILIZATION: STEP = 100.95%, TOTAL = 52.47% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.26 , TOTAL = 5194.7 SECONDS ( 86.6 MIN) WALL CLOCK TIME: STEP = 0.26 , TOTAL = 9900.8 SECONDS ( 165.0 MIN) CPU UTILIZATION: STEP = 101.92%, TOTAL = 52.47% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.164232064 -265.164232064 0.000099 2.267E-08 1 0.0000 2 -265.164232091 -0.000000027 0.000025 8.801E-09 1 0.0000 3 -265.164232098 -0.000000008 0.000015 1.238E-08 1 0.0000 4 -265.164232102 -0.000000004 0.000012 2.221E-09 1 0.0000 5 -265.164232103 -0.000000001 0.000010 4.430E-09 1 0.0000 6 -265.164232104 -0.000000001 0.000004 4.027E-09 1 0.0000 7 -265.164232104 0.000000000 0.000001 4.044E-10 1 0.0000 8 -265.164232104 0.000000000 0.000001 8.442E-11 1 0.0000 9 -265.164232104 0.000000000 0.000000 7.238E-12 1 0.0000 10 -265.164232104 0.000000000 0.000000 1.161E-12 1 0.0000 11 -265.164232104 0.000000000 0.000000 2.977E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1642321039 AFTER 11 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 10.82 , TOTAL = 5205.6 SECONDS ( 86.8 MIN) WALL CLOCK TIME: STEP = 21.75 , TOTAL = 9922.6 SECONDS ( 165.4 MIN) CPU UTILIZATION: STEP = 49.75%, TOTAL = 52.46% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.10 , TOTAL = 5205.6 SECONDS ( 86.8 MIN) WALL CLOCK TIME: STEP = 0.31 , TOTAL = 9922.9 SECONDS ( 165.4 MIN) CPU UTILIZATION: STEP = 31.79%, TOTAL = 52.46% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.12 , TOTAL = 5205.8 SECONDS ( 86.8 MIN) WALL CLOCK TIME: STEP = 0.32 , TOTAL = 9923.2 SECONDS ( 165.4 MIN) CPU UTILIZATION: STEP = 37.96%, TOTAL = 52.46% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.164296412 -265.164296412 0.000119 2.842E-08 1 0.0000 2 -265.164296447 -0.000000035 0.000029 8.899E-09 1 0.0000 3 -265.164296457 -0.000000010 0.000018 1.371E-08 1 0.0000 4 -265.164296462 -0.000000005 0.000013 3.261E-09 1 0.0000 5 -265.164296463 -0.000000001 0.000009 9.063E-09 1 0.0000 6 -265.164296464 -0.000000001 0.000003 2.623E-09 1 0.0000 7 -265.164296464 0.000000000 0.000002 7.651E-10 1 0.0000 8 -265.164296464 0.000000000 0.000002 5.969E-11 1 0.0000 9 -265.164296464 0.000000000 0.000001 6.516E-12 1 0.0000 10 -265.164296464 0.000000000 0.000000 1.110E-12 1 0.0000 11 -265.164296464 0.000000000 0.000000 3.443E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1642964644 AFTER 11 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 11.73 , TOTAL = 5217.5 SECONDS ( 87.0 MIN) WALL CLOCK TIME: STEP = 21.33 , TOTAL = 9944.5 SECONDS ( 165.7 MIN) CPU UTILIZATION: STEP = 55.00%, TOTAL = 52.47% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.34 , TOTAL = 5217.8 SECONDS ( 87.0 MIN) WALL CLOCK TIME: STEP = 0.35 , TOTAL = 9944.9 SECONDS ( 165.7 MIN) CPU UTILIZATION: STEP = 97.80%, TOTAL = 52.47% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.31 , TOTAL = 5218.1 SECONDS ( 87.0 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 9945.2 SECONDS ( 165.8 MIN) CPU UTILIZATION: STEP = 105.41%, TOTAL = 52.47% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.164103437 -265.164103437 0.000199 7.569E-08 1 0.0000 2 -265.164103532 -0.000000095 0.000057 2.341E-08 1 0.0000 3 -265.164103561 -0.000000029 0.000030 3.785E-08 1 0.0000 4 -265.164103575 -0.000000014 0.000025 1.173E-08 1 0.0000 5 -265.164103579 -0.000000004 0.000021 2.002E-08 1 0.0000 6 -265.164103581 -0.000000003 0.000007 1.132E-08 1 0.0000 7 -265.164103582 -0.000000001 0.000004 2.358E-09 1 0.0000 8 -265.164103582 0.000000000 0.000003 2.542E-10 1 0.0000 9 -265.164103583 0.000000000 0.000001 2.602E-11 1 0.0000 10 -265.164103583 0.000000000 0.000000 4.493E-12 1 0.0000 11 -265.164103583 0.000000000 0.000000 9.440E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1641035825 AFTER 11 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 13.74 , TOTAL = 5231.9 SECONDS ( 87.2 MIN) WALL CLOCK TIME: STEP = 22.90 , TOTAL = 9968.1 SECONDS ( 166.1 MIN) CPU UTILIZATION: STEP = 59.99%, TOTAL = 52.49% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.28 , TOTAL = 5232.2 SECONDS ( 87.2 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 9968.4 SECONDS ( 166.1 MIN) CPU UTILIZATION: STEP = 97.06%, TOTAL = 52.49% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.30 , TOTAL = 5232.5 SECONDS ( 87.2 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 9968.6 SECONDS ( 166.1 MIN) CPU UTILIZATION: STEP = 104.14%, TOTAL = 52.49% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.164039329 -265.164039329 0.000034 6.152E-09 1 0.0000 2 -265.164039333 -0.000000005 0.000010 1.993E-09 1 0.0000 3 -265.164039334 -0.000000001 0.000007 1.644E-09 1 0.0000 4 -265.164039335 0.000000000 0.000004 1.882E-10 1 0.0000 5 -265.164039335 0.000000000 0.000002 3.047E-10 1 0.0000 6 -265.164039335 0.000000000 0.000002 2.636E-10 1 0.0000 7 -265.164039335 0.000000000 0.000001 1.753E-10 1 0.0000 8 -265.164039335 0.000000000 0.000000 2.753E-11 1 0.0000 9 -265.164039335 0.000000000 0.000000 1.822E-12 1 0.0000 10 -265.164039335 0.000000000 0.000000 4.206E-13 1 0.0000 11 -265.164039335 0.000000000 0.000000 6.191E-14 1 0.0000 12 -265.164039335 0.000000000 0.000000 2.830E-14 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1640393351 AFTER 12 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 12.83 , TOTAL = 5245.3 SECONDS ( 87.4 MIN) WALL CLOCK TIME: STEP = 23.71 , TOTAL = 9992.4 SECONDS ( 166.5 MIN) CPU UTILIZATION: STEP = 54.11%, TOTAL = 52.49% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.32 , TOTAL = 5245.6 SECONDS ( 87.4 MIN) WALL CLOCK TIME: STEP = 0.32 , TOTAL = 9992.7 SECONDS ( 166.5 MIN) CPU UTILIZATION: STEP = 100.16%, TOTAL = 52.49% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.30 , TOTAL = 5245.9 SECONDS ( 87.4 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 9993.0 SECONDS ( 166.5 MIN) CPU UTILIZATION: STEP = 102.00%, TOTAL = 52.50% Norm(a2) = 0.2114872990 Norm(b2) = 0.1581597523 Norm(a1) = 0.2386459315 Norm(b1) = 0.1204722514 Alpha(a2,b2) = 0.7630498561 Alpha(a1,b1) = 0.9862424850 Alpha(a1,a2) = 0.9345976292 Alpha(b1,b2) = 0.9046076768 Alpha(a1,b2) = 0.9388520520 Alpha(a2,b1) = 0.9532674903 Lambda 1 = 0.5395620488 Lambda 2 = 2.2337269350 Lambda sc = 2.2333807454 Lambda = 2.2333807454 DELTA ENERGY IS 0.000331042303 NSERCH= 90 ENERGY= -265.2490854 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 HYDROGEN 1.0 0.0146333 0.0038597 0.0000000 2 OXYGEN 8.0 0.0393562 0.1386195 0.0000000 3 CARBON 6.0 -0.0622583 -0.0763843 0.0000000 4 CARBON 6.0 0.1493538 0.0309019 0.0000000 5 CARBON 6.0 -0.0083177 -0.0030342 0.0000000 6 OXYGEN 8.0 -0.0063192 -0.1188633 0.0000000 7 HYDROGEN 1.0 -0.0038833 -0.0321382 0.0000000 8 HYDROGEN 1.0 -0.0671592 0.0503840 0.0000000 9 HYDROGEN 1.0 -0.0554057 0.0066547 0.0000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 SYM.CRD. 2.2884592 0.0070643 2 SYM.CRD. -0.0949192 0.0197297 3 SYM.CRD. 0.3752095 0.0025815 4 SYM.CRD. -0.2751068 0.1117862 5 SYM.CRD. -3.5079352 -0.0277179 6 SYM.CRD. -1.4666170 0.1621153 7 SYM.CRD. 0.0000000 0.0000000 8 SYM.CRD. 0.0000000 0.0000000 9 SYM.CRD. -0.6604183 -0.1008479 10 SYM.CRD. 0.2978802 -0.0421541 11 SYM.CRD. 0.0000000 0.0000000 12 SYM.CRD. -0.8262124 -0.0358239 13 SYM.CRD. -0.1092457 0.0249016 14 SYM.CRD. 0.3476871 -0.0356870 15 SYM.CRD. 0.0133805 -0.0232912 16 SYM.CRD. 0.0178095 -0.0826449 17 SYM.CRD. 0.2395649 0.0843998 18 SYM.CRD. 0.0000000 0.0000000 19 SYM.CRD. 0.7169536 0.0144549 20 SYM.CRD. 0.0000000 0.0000000 21 SYM.CRD. 0.0000000 0.0000000 MAXIMUM GRADIENT = 0.1621153 RMS GRADIENT = 0.0576611 HESSIAN UPDATED USING THE BFGS FORMULA RADIUS OF STEP TAKEN= 0.11230 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00055916 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000016 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 5 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 6 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 7 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 8 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 9 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 10 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 11 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 12 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 13 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 14 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 15 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 16 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 17 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 18 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 19 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 20 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 21 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 22 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 23 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 24 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 25 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 26 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 27 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 28 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 29 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 30 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 31 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 32 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 33 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 34 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 35 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 36 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 37 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 38 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 39 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 40 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 41 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 42 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 43 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 44 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 45 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 46 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 47 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 48 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 49 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 50 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 51 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 52 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 53 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 54 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 55 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 56 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 57 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 58 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 59 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 60 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 61 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 62 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 63 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 64 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 65 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 66 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 67 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 68 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 69 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 70 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 71 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 72 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 73 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 74 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 75 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 76 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 77 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 78 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 79 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 80 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 81 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 82 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 83 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 84 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 85 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 86 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 87 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 88 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 89 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 90 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 91 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 92 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 93 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 94 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 95 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 96 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 97 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 98 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 99 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 100 IS 0.00000002 WARNING! THE CONVERSION FROM INTERNALS TO CARTESIANS DID NOT CONVERGE IN 100 ITERATIONS. MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.02042816 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.31563393 TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 4.08 , TOTAL = 5250.0 SECONDS ( 87.5 MIN) WALL CLOCK TIME: STEP = 4.09 , TOTAL = 9997.1 SECONDS ( 166.6 MIN) CPU UTILIZATION: STEP = 99.82%, TOTAL = 52.52% NSERCH= 91 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -1.4739924089 0.7398150787 0.0000000000 OXYGEN 8.0 0.3658379069 -0.5991535612 0.0000000000 CARBON 6.0 1.0585643591 -1.6872964243 0.0000000000 CARBON 6.0 0.3290675747 -2.7610872954 0.0000000000 CARBON 6.0 -1.5418016535 -1.2503128911 0.0000000000 OXYGEN 8.0 -2.0568947338 -0.0118055487 0.0000000000 HYDROGEN 1.0 2.1356629561 -1.6856599954 0.0000000000 HYDROGEN 1.0 -2.4607976527 -1.8495629627 0.0000000000 HYDROGEN 1.0 0.2081567165 -3.8198104335 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -1.4739924089 0.7398150787 0.0000000000 OXYGEN 8.0 0.3658379069 -0.5991535612 0.0000000000 CARBON 6.0 1.0585643591 -1.6872964243 0.0000000000 CARBON 6.0 0.3290675747 -2.7610872954 0.0000000000 CARBON 6.0 -1.5418016535 -1.2503128911 0.0000000000 OXYGEN 8.0 -2.0568947338 -0.0118055487 0.0000000000 HYDROGEN 1.0 2.1356629561 -1.6856599954 0.0000000000 HYDROGEN 1.0 -2.4607976527 -1.8495629627 0.0000000000 HYDROGEN 1.0 0.2081567165 -3.8198104335 0.0000000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 1 2 4.3000351 2.2754807 2 STRETCH 1 6 1.7974351 0.9511618 3 STRETCH 2 3 2.4376182 1.2899321 4 STRETCH 3 4 2.4531470 1.2981496 5 STRETCH 3 7 2.0354236 1.0770998 6 STRETCH 4 5 4.5442276 2.4047018 7 STRETCH 4 9 2.0137016 1.0656050 8 STRETCH 5 6 2.5347850 1.3413506 9 STRETCH 5 8 2.0732407 1.0971118 10 BEND 1 2 3 2.7668232 158.5272904 11 BEND 1 6 5 2.0878170 119.6231026 12 BEND 2 1 6 1.6013160 91.7486461 13 BEND 2 3 4 1.9779427 113.3277716 14 BEND 2 3 7 2.1361841 122.3943324 15 BEND 3 4 5 1.4882264 85.2690917 16 BEND 3 4 9 2.6585616 152.3243568 17 BEND 4 3 7 2.1690585 124.2778960 18 BEND 4 5 6 2.6442453 151.5040976 19 BEND 4 5 8 1.8844506 107.9710648 20 BEND 5 4 9 2.1363974 122.4065515 21 BEND 6 5 8 1.7544894 100.5248377 22 TORSION 1 2 3 4 0.0000000 0.0000000 23 TORSION 1 6 5 4 0.0000000 0.0000000 24 TORSION 2 1 6 5 0.0000000 0.0000000 25 TORSION 2 3 4 5 0.0000000 0.0000000 26 TORSION 3 2 1 6 0.0000000 0.0000000 27 TORSION 3 4 5 6 0.0000000 0.0000000 28 TORSION 7 3 4 9 0.0000000 0.0000000 29 TORSION 8 5 4 9 0.0000000 0.0000000 30 PLA.BEND 1 2 3 7 0.0000000 0.0000000 31 PLA.BEND 1 6 5 8 0.0000000 0.0000000 32 PLA.BEND 2 3 4 9 0.0000000 0.0000000 33 PLA.BEND 3 4 5 8 0.0000000 0.0000000 34 PLA.BEND 5 4 3 7 0.0000000 0.0000000 35 PLA.BEND 6 5 4 9 0.0000000 0.0000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ HYDROGEN OXYGEN CARBON CARBON 1 HYDROGEN 0.0000000 2.2754807 * 3.5078076 3.9379364 2 OXYGEN 2.2754807 * 0.0000000 1.2899321 * 2.1622464 * 3 CARBON 3.5078076 1.2899321 * 0.0000000 1.2981496 * 4 CARBON 3.9379364 2.1622464 * 1.2981496 * 0.0000000 5 CARBON 1.9912829 * 2.0157126 * 2.6368273 * 2.4047018 * 6 OXYGEN 0.9511618 * 2.4929122 * 3.5374221 3.6402426 7 HYDROGEN 4.3488552 2.0767226 * 1.0770998 * 2.1024583 * 8 HYDROGEN 2.7710401 * 3.0908562 3.5231008 2.9349999 * 9 HYDROGEN 4.8600217 3.2245145 2.2958243 * 1.0656050 * CARBON OXYGEN HYDROGEN HYDROGEN 1 HYDROGEN 1.9912829 * 0.9511618 * 4.3488552 2.7710401 * 2 OXYGEN 2.0157126 * 2.4929122 * 2.0767226 * 3.0908562 3 CARBON 2.6368273 * 3.5374221 1.0770998 * 3.5231008 4 CARBON 2.4047018 * 3.6402426 2.1024583 * 2.9349999 * 5 CARBON 0.0000000 1.3413506 * 3.7031437 1.0971118 * 6 OXYGEN 1.3413506 * 0.0000000 4.5143470 1.8816190 * 7 HYDROGEN 3.7031437 4.5143470 0.0000000 4.5993819 8 HYDROGEN 1.0971118 * 1.8816190 * 4.5993819 0.0000000 9 HYDROGEN 3.1088055 4.4307290 2.8757396 * 3.3174075 HYDROGEN 1 HYDROGEN 4.8600217 2 OXYGEN 3.2245145 3 CARBON 2.2958243 * 4 CARBON 1.0656050 * 5 CARBON 3.1088055 6 OXYGEN 4.4307290 7 HYDROGEN 2.8757396 * 8 HYDROGEN 3.3174075 9 HYDROGEN 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.20 , TOTAL = 5250.2 SECONDS ( 87.5 MIN) WALL CLOCK TIME: STEP = 0.21 , TOTAL = 9997.3 SECONDS ( 166.6 MIN) CPU UTILIZATION: STEP = 95.83%, TOTAL = 52.52% CONDITION NUMBER OF OVERLAP MATRIX IS: 3.16699256E+00 ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.47 , TOTAL = 5250.7 SECONDS ( 87.5 MIN) WALL CLOCK TIME: STEP = 0.46 , TOTAL = 9997.7 SECONDS ( 166.6 MIN) CPU UTILIZATION: STEP = 101.55%, TOTAL = 52.52% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.163267628 -265.163267628 0.008362 1.897E-04 1 0.0000 2 -265.163857834 -0.000590206 0.003368 1.153E-04 1 0.0000 3 -265.163955835 -0.000098001 0.002516 5.903E-05 1 0.0000 4 -265.163984265 -0.000028430 0.001214 1.969E-04 1 0.0000 5 -265.164011110 -0.000026844 0.000714 4.282E-05 1 0.0000 6 -265.164017318 -0.000006208 0.000450 7.499E-06 1 0.0000 7 -265.164018736 -0.000001418 0.000127 9.858E-07 1 0.0000 8 -265.164018932 -0.000000196 0.000044 3.521E-07 1 0.0000 9 -265.164018958 -0.000000027 0.000014 6.392E-08 1 0.0000 10 -265.164018962 -0.000000003 0.000004 9.543E-09 1 0.0000 11 -265.164018962 0.000000000 0.000003 9.079E-10 1 0.0000 12 -265.164018962 0.000000000 0.000002 1.588E-10 1 0.0000 13 -265.164018962 0.000000000 0.000000 6.660E-11 1 0.0000 14 -265.164018962 0.000000000 0.000000 1.929E-11 1 0.0000 15 -265.164018962 0.000000000 0.000000 3.023E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1640189621 AFTER 15 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 14.75 , TOTAL = 5265.4 SECONDS ( 87.8 MIN) WALL CLOCK TIME: STEP = 28.81 , TOTAL = 10026.5 SECONDS ( 167.1 MIN) CPU UTILIZATION: STEP = 51.19%, TOTAL = 52.51% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.30 , TOTAL = 5265.7 SECONDS ( 87.8 MIN) WALL CLOCK TIME: STEP = 0.30 , TOTAL = 10026.8 SECONDS ( 167.1 MIN) CPU UTILIZATION: STEP = 98.79%, TOTAL = 52.52% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.28 , TOTAL = 5266.0 SECONDS ( 87.8 MIN) WALL CLOCK TIME: STEP = 0.28 , TOTAL = 10027.1 SECONDS ( 167.1 MIN) CPU UTILIZATION: STEP = 101.76%, TOTAL = 52.52% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.164083929 -265.164083929 0.000021 7.392E-09 1 0.0000 2 -265.164083932 -0.000000003 0.000013 3.327E-09 1 0.0000 3 -265.164083933 -0.000000001 0.000004 1.321E-09 1 0.0000 4 -265.164083933 0.000000000 0.000004 1.632E-10 1 0.0000 5 -265.164083933 0.000000000 0.000002 1.388E-10 1 0.0000 6 -265.164083933 0.000000000 0.000001 7.236E-11 1 0.0000 7 -265.164083933 0.000000000 0.000001 1.308E-10 1 0.0000 8 -265.164083933 0.000000000 0.000000 1.677E-11 1 0.0000 9 -265.164083933 0.000000000 0.000000 1.663E-12 1 0.0000 10 -265.164083933 0.000000000 0.000000 3.280E-13 1 0.0000 11 -265.164083933 0.000000000 0.000000 5.318E-14 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1640839333 AFTER 11 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 10.42 , TOTAL = 5276.4 SECONDS ( 87.9 MIN) WALL CLOCK TIME: STEP = 22.84 , TOTAL = 10050.0 SECONDS ( 167.5 MIN) CPU UTILIZATION: STEP = 45.62%, TOTAL = 52.50% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.16 , TOTAL = 5276.6 SECONDS ( 87.9 MIN) WALL CLOCK TIME: STEP = 0.30 , TOTAL = 10050.3 SECONDS ( 167.5 MIN) CPU UTILIZATION: STEP = 52.51%, TOTAL = 52.50% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.14 , TOTAL = 5276.7 SECONDS ( 87.9 MIN) WALL CLOCK TIME: STEP = 0.26 , TOTAL = 10050.5 SECONDS ( 167.5 MIN) CPU UTILIZATION: STEP = 54.67%, TOTAL = 52.50% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.164148812 -265.164148812 0.000025 8.206E-09 1 0.0000 2 -265.164148817 -0.000000005 0.000017 7.355E-09 1 0.0000 3 -265.164148819 -0.000000002 0.000009 7.239E-09 1 0.0000 4 -265.164148821 -0.000000001 0.000006 1.427E-09 1 0.0000 5 -265.164148821 -0.000000001 0.000004 2.295E-09 1 0.0000 6 -265.164148822 0.000000000 0.000003 1.591E-09 1 0.0000 7 -265.164148822 0.000000000 0.000002 1.173E-09 1 0.0000 8 -265.164148822 0.000000000 0.000001 1.166E-10 1 0.0000 9 -265.164148822 0.000000000 0.000000 1.229E-11 1 0.0000 10 -265.164148822 0.000000000 0.000000 2.887E-12 1 0.0000 11 -265.164148822 0.000000000 0.000000 3.470E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1641488219 AFTER 11 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 11.79 , TOTAL = 5288.5 SECONDS ( 88.1 MIN) WALL CLOCK TIME: STEP = 21.58 , TOTAL = 10072.1 SECONDS ( 167.9 MIN) CPU UTILIZATION: STEP = 54.64%, TOTAL = 52.51% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.35 , TOTAL = 5288.9 SECONDS ( 88.1 MIN) WALL CLOCK TIME: STEP = 0.35 , TOTAL = 10072.4 SECONDS ( 167.9 MIN) CPU UTILIZATION: STEP = 100.41%, TOTAL = 52.51% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.31 , TOTAL = 5289.2 SECONDS ( 88.2 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 10072.7 SECONDS ( 167.9 MIN) CPU UTILIZATION: STEP = 105.40%, TOTAL = 52.51% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.163954171 -265.163954171 0.000122 3.880E-08 1 0.0000 2 -265.163954224 -0.000000053 0.000039 2.697E-08 1 0.0000 3 -265.163954241 -0.000000018 0.000020 4.211E-08 1 0.0000 4 -265.163954251 -0.000000009 0.000020 4.984E-09 1 0.0000 5 -265.163954253 -0.000000002 0.000012 9.762E-09 1 0.0000 6 -265.163954255 -0.000000001 0.000008 8.438E-09 1 0.0000 7 -265.163954255 -0.000000001 0.000003 1.295E-09 1 0.0000 8 -265.163954255 0.000000000 0.000001 3.053E-10 1 0.0000 9 -265.163954255 0.000000000 0.000001 2.214E-11 1 0.0000 10 -265.163954255 0.000000000 0.000000 2.484E-12 1 0.0000 11 -265.163954255 0.000000000 0.000000 6.261E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1639542553 AFTER 11 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 10.51 , TOTAL = 5299.7 SECONDS ( 88.3 MIN) WALL CLOCK TIME: STEP = 21.54 , TOTAL = 10094.3 SECONDS ( 168.2 MIN) CPU UTILIZATION: STEP = 48.80%, TOTAL = 52.50% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.10 , TOTAL = 5299.8 SECONDS ( 88.3 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 10094.6 SECONDS ( 168.2 MIN) CPU UTILIZATION: STEP = 34.76%, TOTAL = 52.50% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.10 , TOTAL = 5299.9 SECONDS ( 88.3 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 10094.9 SECONDS ( 168.2 MIN) CPU UTILIZATION: STEP = 34.71%, TOTAL = 52.50% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.163889472 -265.163889472 0.000077 1.442E-08 1 0.0000 2 -265.163889492 -0.000000020 0.000027 8.900E-09 1 0.0000 3 -265.163889499 -0.000000007 0.000015 1.401E-08 1 0.0000 4 -265.163889503 -0.000000005 0.000011 3.351E-09 1 0.0000 5 -265.163889505 -0.000000001 0.000006 4.404E-09 1 0.0000 6 -265.163889505 -0.000000001 0.000003 1.365E-09 1 0.0000 7 -265.163889505 0.000000000 0.000002 6.847E-10 1 0.0000 8 -265.163889505 0.000000000 0.000001 9.103E-11 1 0.0000 9 -265.163889505 0.000000000 0.000000 5.775E-12 1 0.0000 10 -265.163889505 0.000000000 0.000000 7.867E-13 1 0.0000 11 -265.163889505 0.000000000 0.000000 1.695E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1638895053 AFTER 11 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 11.27 , TOTAL = 5311.1 SECONDS ( 88.5 MIN) WALL CLOCK TIME: STEP = 22.77 , TOTAL = 10117.6 SECONDS ( 168.6 MIN) CPU UTILIZATION: STEP = 49.49%, TOTAL = 52.49% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.28 , TOTAL = 5311.4 SECONDS ( 88.5 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 10117.9 SECONDS ( 168.6 MIN) CPU UTILIZATION: STEP = 97.02%, TOTAL = 52.50% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.32 , TOTAL = 5311.8 SECONDS ( 88.5 MIN) WALL CLOCK TIME: STEP = 0.31 , TOTAL = 10118.2 SECONDS ( 168.6 MIN) CPU UTILIZATION: STEP = 103.54%, TOTAL = 52.50% Norm(a2) = 0.2455401333 Norm(b2) = 0.1140238740 Norm(a1) = 0.2114872990 Norm(b1) = 0.1581597523 Alpha(a2,b2) = 0.9483832579 Alpha(a1,b1) = 0.7630498561 Alpha(a1,a2) = 0.8450931776 Alpha(b1,b2) = 0.8842403840 Alpha(a1,b2) = 0.9335174818 Alpha(a2,b1) = 0.9773336835 Lambda 1 = 1.1888675733 Lambda 2 = 2.0460682636 Lambda sc = 2.0485475861 Lambda = 2.0485475861 DELTA ENERGY IS 0.000455174671 NSERCH= 91 ENERGY= -265.2495461 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 HYDROGEN 1.0 -0.0199087 0.0138103 0.0000000 2 OXYGEN 8.0 0.0347043 -0.0608730 0.0000000 3 CARBON 6.0 0.0157409 0.0733476 0.0000000 4 CARBON 6.0 -0.0608712 -0.0312475 0.0000000 5 CARBON 6.0 -0.0158557 -0.0317521 0.0000000 6 OXYGEN 8.0 0.0121609 0.0391106 0.0000000 7 HYDROGEN 1.0 0.0029625 0.0087885 0.0000000 8 HYDROGEN 1.0 0.0183137 -0.0106424 0.0000000 9 HYDROGEN 1.0 0.0127533 -0.0005420 0.0000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 SYM.CRD. 2.2708317 0.0124669 2 SYM.CRD. -0.0971574 -0.0173788 3 SYM.CRD. 0.3514883 0.0143807 4 SYM.CRD. -0.2738498 0.0153243 5 SYM.CRD. -3.5093705 0.0057101 6 SYM.CRD. -1.4488217 -0.0452967 7 SYM.CRD. 0.0000000 0.0000000 8 SYM.CRD. 0.0000000 0.0000000 9 SYM.CRD. -0.6487334 0.0054646 10 SYM.CRD. 0.3243391 0.0200563 11 SYM.CRD. 0.0000000 0.0000000 12 SYM.CRD. -0.8341727 0.0197236 13 SYM.CRD. -0.1349062 -0.0067887 14 SYM.CRD. 0.3574727 0.0281775 15 SYM.CRD. 0.0337625 0.0388979 16 SYM.CRD. 0.0070547 0.0449124 17 SYM.CRD. 0.2276168 -0.0295387 18 SYM.CRD. 0.0000000 0.0000000 19 SYM.CRD. 0.7147758 -0.0008257 20 SYM.CRD. 0.0000000 0.0000000 21 SYM.CRD. 0.0000000 0.0000000 MAXIMUM GRADIENT = 0.0452967 RMS GRADIENT = 0.0207572 HESSIAN UPDATED USING THE BFGS FORMULA RADIUS OF STEP TAKEN= 0.03110 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00004551 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 5 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 6 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 7 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 8 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 9 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 10 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 11 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 12 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00544624 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.28302977 TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.43 , TOTAL = 5312.2 SECONDS ( 88.5 MIN) WALL CLOCK TIME: STEP = 0.44 , TOTAL = 10118.7 SECONDS ( 168.6 MIN) CPU UTILIZATION: STEP = 98.46%, TOTAL = 52.50% NSERCH= 92 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -1.4658728577 0.7321208554 0.0000000000 OXYGEN 8.0 0.3669514547 -0.5991510947 0.0000000000 CARBON 6.0 1.0609411400 -1.6889302248 0.0000000000 CARBON 6.0 0.3296077992 -2.7609023622 0.0000000000 CARBON 6.0 -1.5425139750 -1.2491129689 0.0000000000 OXYGEN 8.0 -2.0604805216 -0.0106192212 0.0000000000 HYDROGEN 1.0 2.1373565941 -1.6905939877 0.0000000000 HYDROGEN 1.0 -2.4605380950 -1.8522651198 0.0000000000 HYDROGEN 1.0 0.2110694075 -3.8203829324 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -1.4658728577 0.7321208554 0.0000000000 OXYGEN 8.0 0.3669514547 -0.5991510947 0.0000000000 CARBON 6.0 1.0609411400 -1.6889302248 0.0000000000 CARBON 6.0 0.3296077992 -2.7609023622 0.0000000000 CARBON 6.0 -1.5425139750 -1.2491129689 0.0000000000 OXYGEN 8.0 -2.0604805216 -0.0106192212 0.0000000000 HYDROGEN 1.0 2.1373565941 -1.6905939877 0.0000000000 HYDROGEN 1.0 -2.4605380950 -1.8522651198 0.0000000000 HYDROGEN 1.0 0.2110694075 -3.8203829324 0.0000000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 1 2 4.2807737 2.2652881 2 STRETCH 1 6 1.7979440 0.9514311 3 STRETCH 2 3 2.4415086 1.2919908 4 STRETCH 3 4 2.4522591 1.2976797 5 STRETCH 3 7 2.0341327 1.0764167 6 STRETCH 4 5 4.5472741 2.4063140 7 STRETCH 4 9 2.0146202 1.0660912 8 STRETCH 5 6 2.5368515 1.3424441 9 STRETCH 5 8 2.0757423 1.0984356 10 BEND 1 2 3 2.7660406 158.4824497 11 BEND 1 6 5 2.0703941 118.6248460 12 BEND 2 1 6 1.6176859 92.6865721 13 BEND 2 3 4 1.9758398 113.2072833 14 BEND 2 3 7 2.1393937 122.5782292 15 BEND 3 4 5 1.4901835 85.3812260 16 BEND 3 4 9 2.6543117 152.0808562 17 BEND 4 3 7 2.1679518 124.2144874 18 BEND 4 5 6 2.6462267 151.6176229 19 BEND 4 5 8 1.8809905 107.7728163 20 BEND 5 4 9 2.1386901 122.5379178 21 BEND 6 5 8 1.7559681 100.6095608 22 TORSION 1 2 3 4 0.0000000 0.0000000 23 TORSION 1 6 5 4 0.0000000 0.0000000 24 TORSION 2 1 6 5 0.0000000 0.0000000 25 TORSION 2 3 4 5 0.0000000 0.0000000 26 TORSION 3 2 1 6 0.0000000 0.0000000 27 TORSION 3 4 5 6 0.0000000 0.0000000 28 TORSION 7 3 4 9 0.0000000 0.0000009 29 TORSION 8 5 4 9 0.0000000 0.0000000 30 PLA.BEND 1 2 3 7 0.0000000 0.0000000 31 PLA.BEND 1 6 5 8 0.0000000 0.0000000 32 PLA.BEND 2 3 4 9 0.0000000 0.0000000 33 PLA.BEND 3 4 5 8 0.0000000 0.0000000 34 PLA.BEND 5 4 3 7 0.0000000 0.0000000 35 PLA.BEND 6 5 4 9 0.0000000 0.0000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ HYDROGEN OXYGEN CARBON CARBON 1 HYDROGEN 0.0000000 2.2652881 * 3.4994681 3.9274625 2 OXYGEN 2.2652881 * 0.0000000 1.2919908 * 2.1620738 * 3 CARBON 3.4994681 1.2919908 * 0.0000000 1.2976797 * 4 CARBON 3.9274625 2.1620738 * 1.2976797 * 0.0000000 5 CARBON 1.9827156 * 2.0170545 * 2.6403442 * 2.4063140 * 6 OXYGEN 0.9514311 * 2.4977581 * 3.5440092 3.6437041 7 HYDROGEN 4.3419822 2.0798033 * 1.0764167 * 2.1008369 * 8 HYDROGEN 2.7691894 * 3.0927321 3.5252651 2.9343714 * 9 HYDROGEN 4.8515385 3.2250014 2.2946400 * 1.0660912 * CARBON OXYGEN HYDROGEN HYDROGEN 1 HYDROGEN 1.9827156 * 0.9514311 * 4.3419822 2.7691894 * 2 OXYGEN 2.0170545 * 2.4977581 * 2.0798033 * 3.0927321 3 CARBON 2.6403442 * 3.5440092 1.0764167 * 3.5252651 4 CARBON 2.4063140 * 3.6437041 2.1008369 * 2.9343714 * 5 CARBON 0.0000000 1.3424441 * 3.7062586 1.0984356 * 6 OXYGEN 1.3424441 * 0.0000000 4.5215209 1.8845970 * 7 HYDROGEN 3.7062586 4.5215209 0.0000000 4.6007362 8 HYDROGEN 1.0984356 * 1.8845970 * 4.6007362 0.0000000 9 HYDROGEN 3.1123117 4.4355652 2.8716865 * 3.3182788 HYDROGEN 1 HYDROGEN 4.8515385 2 OXYGEN 3.2250014 3 CARBON 2.2946400 * 4 CARBON 1.0660912 * 5 CARBON 3.1123117 6 OXYGEN 4.4355652 7 HYDROGEN 2.8716865 * 8 HYDROGEN 3.3182788 9 HYDROGEN 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.20 , TOTAL = 5312.4 SECONDS ( 88.5 MIN) WALL CLOCK TIME: STEP = 0.24 , TOTAL = 10118.9 SECONDS ( 168.6 MIN) CPU UTILIZATION: STEP = 83.55%, TOTAL = 52.50% CONDITION NUMBER OF OVERLAP MATRIX IS: 3.16494328E+00 ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.45 , TOTAL = 5312.8 SECONDS ( 88.5 MIN) WALL CLOCK TIME: STEP = 0.45 , TOTAL = 10119.4 SECONDS ( 168.7 MIN) CPU UTILIZATION: STEP = 99.58%, TOTAL = 52.50% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.163921866 -265.163921866 0.002556 6.587E-06 1 0.0000 2 -265.163947356 -0.000025490 0.000687 1.984E-06 1 0.0000 3 -265.163949722 -0.000002366 0.000121 2.298E-07 1 0.0000 4 -265.163949870 -0.000000148 0.000085 3.949E-08 1 0.0000 5 -265.163949904 -0.000000035 0.000023 1.697E-08 1 0.0000 6 -265.163949908 -0.000000003 0.000016 5.187E-09 1 0.0000 7 -265.163949909 -0.000000001 0.000003 2.101E-09 1 0.0000 8 -265.163949909 0.000000000 0.000002 4.734E-10 1 0.0000 9 -265.163949909 0.000000000 0.000001 1.201E-10 1 0.0000 10 -265.163949909 0.000000000 0.000000 5.155E-11 1 0.0000 11 -265.163949909 0.000000000 0.000000 5.832E-12 1 0.0000 12 -265.163949909 0.000000000 0.000000 1.553E-12 1 0.0000 13 -265.163949909 0.000000000 0.000000 3.518E-12 1 0.0000 14 -265.163949909 0.000000000 0.000000 2.090E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1639499090 AFTER 14 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 12.61 , TOTAL = 5325.4 SECONDS ( 88.8 MIN) WALL CLOCK TIME: STEP = 27.18 , TOTAL = 10146.5 SECONDS ( 169.1 MIN) CPU UTILIZATION: STEP = 46.40%, TOTAL = 52.49% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.15 , TOTAL = 5325.6 SECONDS ( 88.8 MIN) WALL CLOCK TIME: STEP = 0.30 , TOTAL = 10146.8 SECONDS ( 169.1 MIN) CPU UTILIZATION: STEP = 49.56%, TOTAL = 52.49% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.15 , TOTAL = 5325.7 SECONDS ( 88.8 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 10147.1 SECONDS ( 169.1 MIN) CPU UTILIZATION: STEP = 52.62%, TOTAL = 52.49% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.164014707 -265.164014707 0.000023 6.061E-09 1 0.0000 2 -265.164014709 -0.000000002 0.000011 1.479E-09 1 0.0000 3 -265.164014709 0.000000000 0.000003 2.138E-10 1 0.0000 4 -265.164014709 0.000000000 0.000001 8.143E-11 1 0.0000 5 -265.164014710 0.000000000 0.000001 1.586E-10 1 0.0000 6 -265.164014710 0.000000000 0.000000 2.435E-11 1 0.0000 7 -265.164014710 0.000000000 0.000000 9.342E-12 1 0.0000 8 -265.164014709 0.000000000 0.000000 2.443E-12 1 0.0000 9 -265.164014710 0.000000000 0.000000 1.525E-11 1 0.0000 10 -265.164014710 0.000000000 0.000000 1.617E-10 1 0.0000 11 -265.164014710 0.000000000 0.000001 8.115E-10 1 0.0000 12 -265.164014709 0.000000000 0.000001 1.525E-08 1 0.0000 13 -265.164014710 -0.000000001 0.000009 1.775E-08 1 0.0000 14 -265.164014709 0.000000001 0.000001 3.264E-10 1 0.0000 15 -265.164014709 0.000000000 0.000002 9.650E-10 1 0.0000 16 -265.164014709 0.000000000 0.000000 5.695E-11 1 0.0000 17 -265.164014710 0.000000000 0.000000 5.386E-10 1 0.0000 18 -265.164014710 0.000000000 0.000001 1.740E-09 1 0.0000 19 -265.164014709 0.000000000 0.000001 2.208E-07 1 0.0000 20 -265.164014699 0.000000011 0.000058 2.146E-07 1 0.0000 21 -265.164014709 -0.000000011 0.000001 1.855E-11 1 0.0000 22 -265.164014710 0.000000000 0.000000 2.880E-10 1 0.0000 23 -265.164014710 0.000000000 0.000000 8.286E-09 1 0.0000 24 -265.164014710 -0.000000001 0.000007 9.240E-09 1 0.0000 25 -265.164014709 0.000000001 0.000000 2.319E-11 1 0.0000 26 -265.164014710 0.000000000 0.000000 2.332E-08 1 0.0000 27 -265.164014711 -0.000000002 0.000011 2.504E-08 1 0.0000 28 -265.164014710 0.000000002 0.000000 5.014E-11 1 0.0000 29 -265.164014710 0.000000000 0.000001 5.074E-10 1 0.0000 30 -265.164014710 0.000000000 0.000000 1.315E-09 1 0.0000 31 -265.164014710 0.000000000 0.000002 1.962E-09 1 0.0000 32 -265.164014710 0.000000000 0.000000 7.232E-11 1 0.0000 33 -265.164014710 0.000000000 0.000000 1.264E-09 1 0.0000 34 -265.164014710 0.000000000 0.000001 4.111E-09 1 0.0000 35 -265.164014709 0.000000000 0.000002 1.685E-08 1 0.0000 36 -265.164014710 -0.000000001 0.000007 3.427E-08 1 0.0000 37 -265.164014709 0.000000001 0.000010 3.244E-07 1 0.0000 38 -265.164014695 0.000000013 0.000067 2.458E-07 1 0.0000 39 -265.164014709 -0.000000014 0.000002 3.658E-10 1 0.0000 40 -265.164014709 0.000000000 0.000001 8.109E-11 1 0.0000 41 -265.164014710 0.000000000 0.000001 1.083E-10 1 0.0000 42 -265.164014710 0.000000000 0.000000 4.821E-10 1 0.0000 43 -265.164014710 0.000000000 0.000001 1.499E-09 1 0.0000 44 -265.164014709 0.000000000 0.000001 5.074E-08 1 0.0000 45 -265.164014698 0.000000012 0.000052 5.204E-08 1 0.0000 46 -265.164014709 -0.000000012 0.000001 6.449E-12 1 0.0000 47 -265.164014710 0.000000000 0.000000 2.771E-10 1 0.0000 48 -265.164014710 0.000000000 0.000000 2.214E-09 1 0.0000 49 -265.164014710 0.000000000 0.000003 2.888E-09 1 0.0000 50 -265.164014710 0.000000000 0.000000 5.202E-11 1 0.0000 51 -265.164014710 0.000000000 0.000000 1.265E-09 1 0.0000 52 -265.164014710 0.000000000 0.000001 3.577E-09 1 0.0000 53 -265.164014709 0.000000000 0.000002 3.368E-08 1 0.0000 54 -265.164014711 -0.000000002 0.000011 4.726E-08 1 0.0000 55 -265.164014709 0.000000002 0.000005 6.115E-08 1 0.0000 56 -265.164014686 0.000000023 0.000077 7.096E-08 1 0.0000 57 -265.164014709 -0.000000023 0.000003 1.153E-10 1 0.0000 58 -265.164014709 0.000000000 0.000002 4.068E-10 1 0.0000 59 -265.164014709 0.000000000 0.000001 1.255E-10 1 0.0000 60 -265.164014709 0.000000000 0.000000 2.087E-10 1 0.0000 61 -265.164014710 0.000000000 0.000000 1.239E-07 1 0.0000 62 -265.164014680 0.000000029 0.000087 1.250E-07 1 0.0000 63 -265.164014710 -0.000000029 0.000000 3.212E-12 1 0.0000 64 -265.164014710 0.000000000 0.000000 4.671E-10 1 0.0000 65 -265.164014710 0.000000000 0.000000 4.817E-07 1 0.0000 66 -265.164014540 0.000000169 0.000226 4.836E-07 1 0.0000 67 -265.164014710 -0.000000169 0.000001 2.402E-12 1 0.0000 68 -265.164014710 0.000000000 0.000000 1.469E-11 1 0.0000 69 -265.164014709 0.000000000 0.000000 1.010E-10 1 0.0000 70 -265.164014710 0.000000000 0.000001 4.153E-08 1 0.0000 71 -265.164014712 -0.000000003 0.000009 4.613E-08 1 0.0000 72 -265.164014710 0.000000003 0.000000 2.054E-10 1 0.0000 73 -265.164014710 0.000000000 0.000001 7.064E-10 1 0.0000 74 -265.164014710 0.000000000 0.000001 6.089E-10 1 0.0000 75 -265.164014710 0.000000000 0.000001 1.191E-09 1 0.0000 76 -265.164014709 0.000000000 0.000000 1.413E-10 1 0.0000 77 -265.164014710 0.000000000 0.000001 8.314E-10 1 0.0000 78 -265.164014710 0.000000000 0.000001 1.685E-07 1 0.0000 79 -265.164014702 0.000000007 0.000050 1.648E-07 1 0.0000 80 -265.164014710 -0.000000007 0.000001 3.293E-11 1 0.0000 81 -265.164014710 0.000000000 0.000001 4.884E-10 1 0.0000 82 -265.164014710 0.000000000 0.000000 1.615E-10 1 0.0000 83 -265.164014709 0.000000000 0.000000 2.721E-09 1 0.0000 84 -265.164014710 0.000000000 0.000002 4.489E-09 1 0.0000 85 -265.164014710 0.000000000 0.000001 4.684E-09 1 0.0000 86 -265.164014709 0.000000001 0.000010 5.860E-09 1 0.0000 87 -265.164014710 -0.000000001 0.000001 3.071E-11 1 0.0000 88 -265.164014709 0.000000000 0.000000 2.395E-10 1 0.0000 89 -265.164014710 0.000000000 0.000000 1.819E-09 1 0.0000 90 -265.164014710 0.000000000 0.000003 2.502E-09 1 0.0000 91 -265.164014709 0.000000000 0.000000 7.351E-11 1 0.0000 92 -265.164014710 0.000000000 0.000001 8.653E-10 1 0.0000 93 -265.164014710 0.000000000 0.000001 1.481E-08 1 0.0000 94 -265.164014708 0.000000001 0.000012 1.658E-08 1 0.0000 95 -265.164014710 -0.000000001 0.000001 1.274E-10 1 0.0000 96 -265.164014710 0.000000000 0.000002 7.643E-10 1 0.0000 97 -265.164014710 0.000000000 0.000000 8.861E-11 1 0.0000 98 -265.164014710 0.000000000 0.000000 2.189E-09 1 0.0000 99 -265.164014709 0.000000000 0.000003 2.811E-09 1 0.0000 100 -265.164014710 0.000000000 0.000000 5.888E-11 1 0.0000 101 -265.164014710 0.000000000 0.000001 7.486E-10 1 0.0000 102 -265.164014709 0.000000000 0.000001 5.339E-08 1 0.0000 103 -265.164014713 -0.000000003 0.000007 6.451E-08 1 0.0000 104 -265.164014709 0.000000003 0.000002 1.535E-08 1 0.0000 105 -265.164014706 0.000000004 0.000026 1.828E-08 1 0.0000 106 -265.164014709 -0.000000004 0.000001 4.363E-11 1 0.0000 107 -265.164014709 0.000000000 0.000001 2.385E-10 1 0.0000 108 -265.164014710 0.000000000 0.000000 1.596E-10 1 0.0000 109 -265.164014710 0.000000000 0.000000 2.485E-07 1 0.0000 110 -265.164014638 0.000000072 0.000143 2.498E-07 1 0.0000 111 -265.164014710 -0.000000072 0.000000 2.118E-12 1 0.0000 112 -265.164014710 0.000000000 0.000000 5.646E-10 1 0.0000 113 -265.164014709 0.000000000 0.000001 8.213E-09 1 0.0000 114 -265.164014710 0.000000000 0.000005 1.069E-08 1 0.0000 115 -265.164014709 0.000000000 0.000001 8.961E-10 1 0.0000 116 -265.164014709 0.000000000 0.000004 1.805E-09 1 0.0000 117 -265.164014710 0.000000000 0.000001 5.126E-11 1 0.0000 118 -265.164014710 0.000000000 0.000000 2.708E-10 1 0.0000 119 -265.164014710 0.000000000 0.000000 6.333E-08 1 0.0000 120 -265.164014697 0.000000012 0.000054 6.429E-08 1 0.0000 121 -265.164014710 -0.000000012 0.000000 7.615E-12 1 0.0000 122 -265.164014710 0.000000000 0.000001 2.928E-07 1 0.0000 123 -265.164014683 0.000000027 0.000073 2.894E-07 1 0.0000 124 -265.164014710 -0.000000027 0.000001 1.112E-11 1 0.0000 125 -265.164014710 0.000000000 0.000001 4.760E-10 1 0.0000 126 -265.164014709 0.000000000 0.000000 4.487E-10 1 0.0000 127 -265.164014709 0.000000000 0.000001 1.256E-09 1 0.0000 128 -265.164014710 0.000000000 0.000001 2.228E-09 1 0.0000 129 -265.164014710 0.000000000 0.000004 3.058E-09 1 0.0000 130 -265.164014710 0.000000000 0.000000 4.170E-11 1 0.0000 131 -265.164014710 0.000000000 0.000000 8.779E-09 1 0.0000 132 -265.164014709 0.000000001 0.000009 9.423E-09 1 0.0000 133 -265.164014710 -0.000000001 0.000000 1.209E-11 1 0.0000 134 -265.164014710 0.000000000 0.000000 2.691E-09 1 0.0000 135 -265.164014709 0.000000000 0.000003 3.603E-09 1 0.0000 136 -265.164014710 0.000000000 0.000001 2.048E-10 1 0.0000 137 -265.164014710 0.000000000 0.000001 7.368E-10 1 0.0000 138 -265.164014710 0.000000000 0.000000 1.438E-10 1 0.0000 139 -265.164014710 0.000000000 0.000001 1.619E-09 1 0.0000 140 -265.164014710 0.000000000 0.000001 4.690E-09 1 0.0000 141 -265.164014709 0.000000000 0.000002 2.442E-08 1 0.0000 142 -265.164014711 -0.000000001 0.000009 4.210E-08 1 0.0000 143 -265.164014709 0.000000002 0.000009 3.953E-04 1 0.0000 144 -265.163827595 0.000187114 0.007661 3.931E-04 1 0.0000 145 -265.164014154 -0.000186559 0.000461 3.940E-07 1 0.0000 146 -265.164014540 -0.000000386 0.000243 2.189E-07 1 0.0000 147 -265.164014684 -0.000000144 0.000073 2.454E-08 1 0.0000 148 -265.164014701 -0.000000017 0.000024 1.722E-08 1 0.0000 149 -265.164014707 -0.000000006 0.000015 8.700E-09 1 0.0000 150 -265.164014709 -0.000000002 0.000009 1.260E-09 1 0.0000 151 -265.164014709 0.000000000 0.000003 2.222E-10 1 0.0000 152 -265.164014709 0.000000000 0.000001 6.075E-11 1 0.0000 153 -265.164014710 0.000000000 0.000001 1.469E-11 1 0.0000 154 -265.164014709 0.000000000 0.000000 1.126E-11 1 0.0000 155 -265.164014709 0.000000000 0.000000 2.591E-11 1 0.0000 156 -265.164014709 0.000000000 0.000000 1.042E-10 1 0.0000 157 -265.164014710 0.000000000 0.000001 7.491E-03 1 0.0000 158 -265.160007821 0.004006889 0.033497 7.402E-03 1 0.0000 159 -265.163643635 -0.003635814 0.014604 4.836E-04 1 0.0000 160 -265.164003259 -0.000359625 0.001516 9.215E-06 1 0.0000 161 -265.164010336 -0.000007076 0.000495 1.011E-06 1 0.0000 162 -265.164010945 -0.000000610 0.000494 1.080E-07 1 0.0000 163 -265.164010923 0.000000022 0.000481 6.861E-08 1 0.0000 164 -265.164010935 -0.000000012 0.000493 4.621E-09 1 0.0000 165 -265.164010927 0.000000008 0.000491 3.942E-08 1 0.0000 166 -265.164010957 -0.000000030 0.000496 1.769E-08 1 0.0000 167 -265.164010991 -0.000000034 0.000498 1.211E-07 1 0.0000 168 -265.164011122 -0.000000131 0.000495 2.592E-07 1 0.0000 169 -265.164011399 -0.000000277 0.000475 8.056E-07 1 0.0000 170 -265.164012037 -0.000000638 0.000409 1.627E-06 1 0.0000 171 -265.164013088 -0.000001051 0.000352 1.779E-06 1 0.0000 172 -265.164014160 -0.000001072 0.000201 7.317E-07 1 0.0000 173 -265.164014633 -0.000000473 0.000072 1.661E-07 1 0.0000 174 -265.164014706 -0.000000073 0.000016 1.122E-08 1 0.0000 175 -265.164014709 -0.000000003 0.000003 5.045E-10 1 0.0000 176 -265.164014709 0.000000000 0.000003 6.132E-10 1 0.0000 177 -265.164014709 0.000000000 0.000002 6.827E-10 1 0.0000 178 -265.164014710 0.000000000 0.000001 2.203E-10 1 0.0000 179 -265.164014709 0.000000000 0.000000 1.688E-10 1 0.0000 180 -265.164014709 0.000000000 0.000000 2.513E-08 1 0.0000 181 -265.164014712 -0.000000002 0.000011 2.718E-08 1 0.0000 182 -265.164014710 0.000000002 0.000000 5.968E-11 1 0.0000 183 -265.164014710 0.000000000 0.000000 3.508E-09 1 0.0000 184 -265.164014710 0.000000000 0.000002 5.047E-09 1 0.0000 185 -265.164014709 0.000000000 0.000001 6.108E-10 1 0.0000 186 -265.164014709 0.000000000 0.000002 1.244E-09 1 0.0000 187 -265.164014710 0.000000000 0.000000 5.950E-11 1 0.0000 188 -265.164014710 0.000000000 0.000000 7.613E-09 1 0.0000 189 -265.164014710 -0.000000001 0.000007 8.524E-09 1 0.0000 190 -265.164014710 0.000000001 0.000000 3.000E-11 1 0.0000 191 -265.164014710 0.000000000 0.000000 1.203E-09 1 0.0000 192 -265.164014710 0.000000000 0.000001 3.351E-09 1 0.0000 193 -265.164014709 0.000000000 0.000001 4.546E-08 1 0.0000 194 -265.164014712 -0.000000003 0.000010 6.258E-08 1 0.0000 195 -265.164014709 0.000000003 0.000006 1.131E-07 1 0.0000 196 -265.164014668 0.000000041 0.000107 1.269E-07 1 0.0000 197 -265.164014709 -0.000000042 0.000003 1.093E-10 1 0.0000 198 -265.164014709 0.000000000 0.000002 4.481E-10 1 0.0000 199 -265.164014709 0.000000000 0.000001 1.245E-10 1 0.0000 200 -265.164014710 0.000000000 0.000000 1.956E-10 1 0.0000 EXCESSIVE NUMBER OF ITERATIONS... MCSCF IS NOT CONVERGED! A $VEC GROUP OF CURRENT MO-S IS IN THE PUNCH FILE USE THIS WITH GUESS=MOREAD TO RESTART THIS RUN FINAL MCSCF ENERGY IS 0.0000000000 AFTER 200 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 205.00 , TOTAL = 5530.7 SECONDS ( 92.2 MIN) WALL CLOCK TIME: STEP = 386.54 , TOTAL = 10533.7 SECONDS ( 175.6 MIN) CPU UTILIZATION: STEP = 53.03%, TOTAL = 52.51% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.09 , TOTAL = 5530.8 SECONDS ( 92.2 MIN) WALL CLOCK TIME: STEP = 0.28 , TOTAL = 10533.9 SECONDS ( 175.6 MIN) CPU UTILIZATION: STEP = 31.60%, TOTAL = 52.50% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.11 , TOTAL = 5530.9 SECONDS ( 92.2 MIN) WALL CLOCK TIME: STEP = 0.32 , TOTAL = 10534.3 SECONDS ( 175.6 MIN) CPU UTILIZATION: STEP = 34.37%, TOTAL = 52.50% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.164079416 -265.164079416 0.000022 6.157E-09 1 0.0000 2 -265.164079418 -0.000000002 0.000011 1.863E-09 1 0.0000 3 -265.164079419 -0.000000001 0.000007 1.361E-09 1 0.0000 4 -265.164079419 -0.000000001 0.000015 2.002E-07 1 0.0000 5 -265.164079406 0.000000013 0.000083 1.944E-07 1 0.0000 6 -265.164079419 -0.000000013 0.000011 2.740E-10 1 0.0000 7 -265.164079419 0.000000000 0.000005 2.743E-10 1 0.0000 8 -265.164079419 0.000000000 0.000001 1.085E-11 1 0.0000 9 -265.164079419 0.000000000 0.000001 2.738E-09 1 0.0000 10 -265.164079419 0.000000000 0.000005 2.359E-09 1 0.0000 11 -265.164079419 0.000000000 0.000001 2.065E-12 1 0.0000 12 -265.164079419 0.000000000 0.000001 5.851E-10 1 0.0000 13 -265.164079419 0.000000000 0.000001 4.512E-10 1 0.0000 14 -265.164079419 0.000000000 0.000001 2.415E-12 1 0.0000 15 -265.164079419 0.000000000 0.000001 4.402E-11 1 0.0000 16 -265.164079419 0.000000000 0.000001 8.523E-11 1 0.0000 17 -265.164079419 0.000000000 0.000000 4.574E-10 1 0.0000 18 -265.164079419 0.000000000 0.000003 3.743E-10 1 0.0000 19 -265.164079419 0.000000000 0.000000 1.143E-09 1 0.0000 20 -265.164079419 0.000000000 0.000005 9.820E-10 1 0.0000 21 -265.164079419 0.000000000 0.000000 8.033E-12 1 0.0000 22 -265.164079419 0.000000000 0.000000 1.525E-08 1 0.0000 23 -265.164079419 0.000000000 0.000012 1.516E-08 1 0.0000 24 -265.164079419 0.000000000 0.000000 1.089E-13 1 0.0000 25 -265.164079419 0.000000000 0.000000 6.891E-12 1 0.0000 26 -265.164079419 0.000000000 0.000000 2.501E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1640794188 AFTER 26 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 26.24 , TOTAL = 5557.2 SECONDS ( 92.6 MIN) WALL CLOCK TIME: STEP = 50.37 , TOTAL = 10584.6 SECONDS ( 176.4 MIN) CPU UTILIZATION: STEP = 52.09%, TOTAL = 52.50% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.17 , TOTAL = 5557.3 SECONDS ( 92.6 MIN) WALL CLOCK TIME: STEP = 0.34 , TOTAL = 10585.0 SECONDS ( 176.4 MIN) CPU UTILIZATION: STEP = 49.90%, TOTAL = 52.50% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.15 , TOTAL = 5557.5 SECONDS ( 92.6 MIN) WALL CLOCK TIME: STEP = 0.28 , TOTAL = 10585.3 SECONDS ( 176.4 MIN) CPU UTILIZATION: STEP = 53.00%, TOTAL = 52.50% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.163885097 -265.163885097 0.000068 1.954E-08 1 0.0000 2 -265.163885124 -0.000000028 0.000043 2.775E-08 1 0.0000 3 -265.163885135 -0.000000011 0.000021 1.355E-08 1 0.0000 4 -265.163885141 -0.000000005 0.000011 2.603E-09 1 0.0000 5 -265.163885142 -0.000000001 0.000008 3.678E-09 1 0.0000 6 -265.163885143 -0.000000001 0.000005 2.823E-09 1 0.0000 7 -265.163885143 0.000000000 0.000002 1.421E-09 1 0.0000 8 -265.163885143 0.000000000 0.000001 1.932E-10 1 0.0000 9 -265.163885143 0.000000000 0.000000 1.968E-11 1 0.0000 10 -265.163885143 0.000000000 0.000000 2.268E-12 1 0.0000 11 -265.163885143 0.000000000 0.000000 2.268E-13 1 0.0000 12 -265.163885143 0.000000000 0.000000 8.100E-14 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1638851432 AFTER 12 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 13.35 , TOTAL = 5570.8 SECONDS ( 92.8 MIN) WALL CLOCK TIME: STEP = 22.64 , TOTAL = 10607.9 SECONDS ( 176.8 MIN) CPU UTILIZATION: STEP = 58.96%, TOTAL = 52.52% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.16 , TOTAL = 5571.0 SECONDS ( 92.9 MIN) WALL CLOCK TIME: STEP = 0.31 , TOTAL = 10608.2 SECONDS ( 176.8 MIN) CPU UTILIZATION: STEP = 50.88%, TOTAL = 52.52% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.14 , TOTAL = 5571.1 SECONDS ( 92.9 MIN) WALL CLOCK TIME: STEP = 0.26 , TOTAL = 10608.5 SECONDS ( 176.8 MIN) CPU UTILIZATION: STEP = 54.66%, TOTAL = 52.52% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.163820329 -265.163820329 0.000123 2.818E-08 1 0.0000 2 -265.163820366 -0.000000038 0.000026 8.788E-09 1 0.0000 3 -265.163820377 -0.000000010 0.000019 1.435E-08 1 0.0000 4 -265.163820382 -0.000000005 0.000010 3.224E-09 1 0.0000 5 -265.163820383 -0.000000001 0.000008 6.445E-09 1 0.0000 6 -265.163820384 -0.000000001 0.000004 2.204E-09 1 0.0000 7 -265.163820384 0.000000000 0.000002 8.009E-10 1 0.0000 8 -265.163820384 0.000000000 0.000001 8.513E-11 1 0.0000 9 -265.163820384 0.000000000 0.000000 6.370E-12 1 0.0000 10 -265.163820384 0.000000000 0.000000 8.686E-13 1 0.0000 11 -265.163820384 0.000000000 0.000000 1.815E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1638203839 AFTER 11 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 12.13 , TOTAL = 5583.3 SECONDS ( 93.1 MIN) WALL CLOCK TIME: STEP = 21.46 , TOTAL = 10629.9 SECONDS ( 177.2 MIN) CPU UTILIZATION: STEP = 56.51%, TOTAL = 52.52% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.18 , TOTAL = 5583.5 SECONDS ( 93.1 MIN) WALL CLOCK TIME: STEP = 0.37 , TOTAL = 10630.3 SECONDS ( 177.2 MIN) CPU UTILIZATION: STEP = 48.85%, TOTAL = 52.52% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.16 , TOTAL = 5583.6 SECONDS ( 93.1 MIN) WALL CLOCK TIME: STEP = 0.28 , TOTAL = 10630.6 SECONDS ( 177.2 MIN) CPU UTILIZATION: STEP = 58.16%, TOTAL = 52.52% Norm(a2) = 0.2467501944 Norm(b2) = 0.1456498610 Norm(a1) = 0.2455401333 Norm(b1) = 0.1140238740 Alpha(a2,b2) = 0.7509767658 Alpha(a1,b1) = 0.9483832579 Alpha(a1,a2) = 0.9990587963 Alpha(b1,b2) = 0.9096852226 Alpha(a1,b2) = 0.7562921821 Alpha(a2,b1) = 0.9426851842 Lambda 1 = 0.7061780098 Lambda 2 = -1.7939963191 Lambda sc = 0.0000000000 Lambda = 0.7061780098 DELTA ENERGY IS 0.000122285802 NSERCH= 92 ENERGY= -265.2502640 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 HYDROGEN 1.0 -0.0217668 0.0120775 0.0000000 2 OXYGEN 8.0 -0.0690336 -0.0736946 0.0000000 3 CARBON 6.0 0.0445980 -0.0308545 0.0000000 4 CARBON 6.0 0.0269810 0.0067381 0.0000000 5 CARBON 6.0 0.0075739 0.0247810 0.0000000 6 OXYGEN 8.0 -0.0134742 0.0642640 0.0000000 7 HYDROGEN 1.0 0.0007009 0.0086203 0.0000000 8 HYDROGEN 1.0 0.0145575 -0.0114001 0.0000000 9 HYDROGEN 1.0 0.0098633 -0.0005317 0.0000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 SYM.CRD. 2.2702541 0.0042663 2 SYM.CRD. -0.0947294 0.0209816 3 SYM.CRD. 0.3552769 0.0009177 4 SYM.CRD. -0.2766390 -0.1227085 5 SYM.CRD. -3.5057364 -0.0213538 6 SYM.CRD. -1.4530519 -0.0722293 7 SYM.CRD. 0.0000000 0.0000000 8 SYM.CRD. 0.0000000 0.0000000 9 SYM.CRD. -0.6511087 0.0842715 10 SYM.CRD. 0.3156434 0.0133153 11 SYM.CRD. 0.0000000 0.0000000 12 SYM.CRD. -0.8297986 -0.0505844 13 SYM.CRD. -0.1281990 -0.0184285 14 SYM.CRD. 0.3526818 -0.0173459 15 SYM.CRD. 0.0294599 -0.0115502 16 SYM.CRD. 0.0043312 0.0320199 17 SYM.CRD. 0.2258873 0.0006188 18 SYM.CRD. 0.0000000 0.0000000 19 SYM.CRD. 0.7110266 0.0010987 20 SYM.CRD. 0.0000000 0.0000000 21 SYM.CRD. 0.0000000 0.0000000 MAXIMUM GRADIENT = 0.1227085 RMS GRADIENT = 0.0395379 HESSIAN UPDATED USING THE BFGS FORMULA RADIUS OF STEP TAKEN= 0.10123 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00035558 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000004 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 5 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 6 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 7 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 8 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 9 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 10 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 11 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 12 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 13 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 14 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 15 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 16 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 17 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 18 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 19 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 20 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 21 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 22 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 23 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 24 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 25 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 26 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 27 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 28 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.01462939 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.22030580 TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.55 , TOTAL = 5584.2 SECONDS ( 93.1 MIN) WALL CLOCK TIME: STEP = 1.10 , TOTAL = 10631.7 SECONDS ( 177.2 MIN) CPU UTILIZATION: STEP = 49.91%, TOTAL = 52.52% NSERCH= 93 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -1.4405413602 0.7071108349 0.0000000000 OXYGEN 8.0 0.3695124438 -0.5953627487 0.0000000000 CARBON 6.0 1.0622933432 -1.6927809325 0.0000000000 CARBON 6.0 0.3259914688 -2.7588446017 0.0000000000 CARBON 6.0 -1.5381785278 -1.2480991535 0.0000000000 OXYGEN 8.0 -2.0671540557 -0.0103313878 0.0000000000 HYDROGEN 1.0 2.1363162165 -1.7097635271 0.0000000000 HYDROGEN 1.0 -2.4546397060 -1.8623000223 0.0000000000 HYDROGEN 1.0 0.2214861025 -3.8215833895 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -1.4405413602 0.7071108349 0.0000000000 OXYGEN 8.0 0.3695124438 -0.5953627487 0.0000000000 CARBON 6.0 1.0622933432 -1.6927809325 0.0000000000 CARBON 6.0 0.3259914688 -2.7588446017 0.0000000000 CARBON 6.0 -1.5381785278 -1.2480991535 0.0000000000 OXYGEN 8.0 -2.0671540557 -0.0103313878 0.0000000000 HYDROGEN 1.0 2.1363162165 -1.7097635271 0.0000000000 HYDROGEN 1.0 -2.4546397060 -1.8623000223 0.0000000000 HYDROGEN 1.0 0.2214861025 -3.8215833895 0.0000000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 1 2 4.2140179 2.2299624 2 STRETCH 1 6 1.8000737 0.9525580 3 STRETCH 2 3 2.4524771 1.2977951 4 STRETCH 3 4 2.4483675 1.2956204 5 STRETCH 3 7 2.0298626 1.0741571 6 STRETCH 4 5 4.5343508 2.3994753 7 STRETCH 4 9 2.0179718 1.0678647 8 STRETCH 5 6 2.5436892 1.3460625 9 STRETCH 5 8 2.0848258 1.1032424 10 BEND 1 2 3 2.7576452 158.0014338 11 BEND 1 6 5 2.0198006 115.7260512 12 BEND 2 1 6 1.6649738 95.3959692 13 BEND 2 3 4 1.9740493 113.1046912 14 BEND 2 3 7 2.1497115 123.1693941 15 BEND 3 4 5 1.4941779 85.6100896 16 BEND 3 4 9 2.6351743 150.9843675 17 BEND 4 3 7 2.1594246 123.7259147 18 BEND 4 5 6 2.6557238 152.1617649 19 BEND 4 5 8 1.8700990 107.1487808 20 BEND 5 4 9 2.1538330 123.4055429 21 BEND 6 5 8 1.7573625 100.6894543 22 TORSION 1 2 3 4 0.0000000 0.0000000 23 TORSION 1 6 5 4 0.0000000 0.0000000 24 TORSION 2 1 6 5 0.0000000 0.0000000 25 TORSION 2 3 4 5 0.0000000 0.0000000 26 TORSION 3 2 1 6 0.0000000 0.0000000 27 TORSION 3 4 5 6 0.0000000 0.0000000 28 TORSION 7 3 4 9 0.0000000 0.0000000 29 TORSION 8 5 4 9 0.0000000 0.0000000 30 PLA.BEND 1 2 3 7 0.0000000 0.0000000 31 PLA.BEND 1 6 5 8 0.0000000 0.0000000 32 PLA.BEND 2 3 4 9 0.0000000 0.0000000 33 PLA.BEND 3 4 5 8 0.0000000 0.0000000 34 PLA.BEND 5 4 3 7 0.0000000 0.0000000 35 PLA.BEND 6 5 4 9 0.0000000 0.0000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ HYDROGEN OXYGEN CARBON CARBON 1 HYDROGEN 0.0000000 2.2299624 * 3.4675153 3.8901781 2 OXYGEN 2.2299624 * 0.0000000 1.2977951 * 2.1639195 * 3 CARBON 3.4675153 1.2977951 * 0.0000000 1.2956204 * 4 CARBON 3.8901781 2.1639195 * 1.2956204 * 0.0000000 5 CARBON 1.9576463 * 2.0162712 * 2.6382183 * 2.3994753 * 6 OXYGEN 0.9525580 * 2.5059141 * 3.5530378 3.6443752 7 HYDROGEN 4.3168498 2.0888956 * 1.0741571 * 2.0923305 * 8 HYDROGEN 2.7622939 * 3.0953135 3.5210162 2.9215924 * 9 HYDROGEN 4.8240446 3.2296147 2.2888330 * 1.0678647 * CARBON OXYGEN HYDROGEN HYDROGEN 1 HYDROGEN 1.9576463 * 0.9525580 * 4.3168498 2.7622939 * 2 OXYGEN 2.0162712 * 2.5059141 * 2.0888956 * 3.0953135 3 CARBON 2.6382183 * 3.5530378 1.0741571 * 3.5210162 4 CARBON 2.3994753 * 3.6443752 2.0923305 * 2.9215924 * 5 CARBON 0.0000000 1.3460625 * 3.7033830 1.1032424 * 6 OXYGEN 1.3460625 * 0.0000000 4.5340084 1.8920711 * 7 HYDROGEN 3.7033830 4.5340084 0.0000000 4.5934893 8 HYDROGEN 1.1032424 * 1.8920711 * 4.5934893 0.0000000 9 HYDROGEN 3.1175697 4.4456176 2.8506767 * 3.3166912 HYDROGEN 1 HYDROGEN 4.8240446 2 OXYGEN 3.2296147 3 CARBON 2.2888330 * 4 CARBON 1.0678647 * 5 CARBON 3.1175697 6 OXYGEN 4.4456176 7 HYDROGEN 2.8506767 * 8 HYDROGEN 3.3166912 9 HYDROGEN 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.12 , TOTAL = 5584.3 SECONDS ( 93.1 MIN) WALL CLOCK TIME: STEP = 0.26 , TOTAL = 10631.9 SECONDS ( 177.2 MIN) CPU UTILIZATION: STEP = 46.92%, TOTAL = 52.52% CONDITION NUMBER OF OVERLAP MATRIX IS: 3.15867511E+00 ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.24 , TOTAL = 5584.5 SECONDS ( 93.1 MIN) WALL CLOCK TIME: STEP = 0.48 , TOTAL = 10632.4 SECONDS ( 177.2 MIN) CPU UTILIZATION: STEP = 50.00%, TOTAL = 52.52% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.164685939 -265.164685939 0.007945 6.322E-05 1 0.0000 2 -265.164921280 -0.000235341 0.001929 1.983E-05 1 0.0000 3 -265.164943495 -0.000022215 0.000550 2.335E-06 1 0.0000 4 -265.164945310 -0.000001815 0.000326 8.584E-07 1 0.0000 5 -265.164946009 -0.000000699 0.000207 1.758E-06 1 0.0000 6 -265.164946430 -0.000000421 0.000108 1.032E-06 1 0.0000 7 -265.164946595 -0.000000165 0.000081 4.122E-07 1 0.0000 8 -265.164946660 -0.000000064 0.000043 5.688E-08 1 0.0000 9 -265.164946669 -0.000000010 0.000009 1.228E-08 1 0.0000 10 -265.164946671 -0.000000001 0.000005 5.487E-09 1 0.0000 11 -265.164946671 0.000000000 0.000002 9.619E-10 1 0.0000 12 -265.164946671 0.000000000 0.000000 2.000E-10 1 0.0000 13 -265.164946671 0.000000000 0.000000 4.603E-11 1 0.0000 14 -265.164946671 0.000000000 0.000000 9.027E-12 1 0.0000 15 -265.164946671 0.000000000 0.000000 1.614E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1649466708 AFTER 15 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 14.84 , TOTAL = 5599.4 SECONDS ( 93.3 MIN) WALL CLOCK TIME: STEP = 28.92 , TOTAL = 10661.3 SECONDS ( 177.7 MIN) CPU UTILIZATION: STEP = 51.31%, TOTAL = 52.52% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.14 , TOTAL = 5599.5 SECONDS ( 93.3 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 10661.6 SECONDS ( 177.7 MIN) CPU UTILIZATION: STEP = 48.63%, TOTAL = 52.52% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.16 , TOTAL = 5599.7 SECONDS ( 93.3 MIN) WALL CLOCK TIME: STEP = 0.28 , TOTAL = 10661.9 SECONDS ( 177.7 MIN) CPU UTILIZATION: STEP = 57.16%, TOTAL = 52.52% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.165011666 -265.165011666 0.000130 3.211E-08 1 0.0000 2 -265.165011704 -0.000000037 0.000032 7.905E-09 1 0.0000 3 -265.165011715 -0.000000011 0.000018 9.068E-09 1 0.0000 4 -265.165011719 -0.000000004 0.000014 3.749E-09 1 0.0000 5 -265.165011720 -0.000000001 0.000008 5.432E-09 1 0.0000 6 -265.165011721 -0.000000001 0.000004 2.624E-09 1 0.0000 7 -265.165011721 0.000000000 0.000002 7.772E-10 1 0.0000 8 -265.165011721 0.000000000 0.000001 8.826E-11 1 0.0000 9 -265.165011721 0.000000000 0.000000 1.023E-11 1 0.0000 10 -265.165011721 0.000000000 0.000000 1.451E-12 1 0.0000 11 -265.165011721 0.000000000 0.000000 1.429E-13 1 0.0000 12 -265.165011721 0.000000000 0.000000 1.172E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1650117213 AFTER 12 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 13.47 , TOTAL = 5613.1 SECONDS ( 93.6 MIN) WALL CLOCK TIME: STEP = 23.17 , TOTAL = 10685.1 SECONDS ( 178.1 MIN) CPU UTILIZATION: STEP = 58.15%, TOTAL = 52.53% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.15 , TOTAL = 5613.3 SECONDS ( 93.6 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 10685.4 SECONDS ( 178.1 MIN) CPU UTILIZATION: STEP = 52.19%, TOTAL = 52.53% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.14 , TOTAL = 5613.4 SECONDS ( 93.6 MIN) WALL CLOCK TIME: STEP = 0.26 , TOTAL = 10685.6 SECONDS ( 178.1 MIN) CPU UTILIZATION: STEP = 54.46%, TOTAL = 52.53% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.165076729 -265.165076729 0.000130 3.199E-08 1 0.0000 2 -265.165076767 -0.000000037 0.000032 7.817E-09 1 0.0000 3 -265.165076778 -0.000000011 0.000018 9.037E-09 1 0.0000 4 -265.165076782 -0.000000004 0.000014 3.815E-09 1 0.0000 5 -265.165076783 -0.000000001 0.000008 5.475E-09 1 0.0000 6 -265.165076784 -0.000000001 0.000004 2.633E-09 1 0.0000 7 -265.165076784 0.000000000 0.000002 7.734E-10 1 0.0000 8 -265.165076784 0.000000000 0.000001 8.905E-11 1 0.0000 9 -265.165076784 0.000000000 0.000000 1.066E-11 1 0.0000 10 -265.165076784 0.000000000 0.000000 1.281E-12 1 0.0000 11 -265.165076784 0.000000000 0.000000 1.587E-13 1 0.0000 12 -265.165076784 0.000000000 0.000000 1.384E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1650767841 AFTER 12 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 10.04 , TOTAL = 5623.5 SECONDS ( 93.7 MIN) WALL CLOCK TIME: STEP = 23.39 , TOTAL = 10709.0 SECONDS ( 178.5 MIN) CPU UTILIZATION: STEP = 42.93%, TOTAL = 52.51% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.16 , TOTAL = 5623.6 SECONDS ( 93.7 MIN) WALL CLOCK TIME: STEP = 0.32 , TOTAL = 10709.3 SECONDS ( 178.5 MIN) CPU UTILIZATION: STEP = 49.90%, TOTAL = 52.51% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.15 , TOTAL = 5623.8 SECONDS ( 93.7 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 10709.6 SECONDS ( 178.5 MIN) CPU UTILIZATION: STEP = 52.07%, TOTAL = 52.51% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.164881882 -265.164881882 0.000201 7.645E-08 1 0.0000 2 -265.164881975 -0.000000094 0.000060 2.082E-08 1 0.0000 3 -265.164882004 -0.000000029 0.000028 2.732E-08 1 0.0000 4 -265.164882016 -0.000000012 0.000023 1.033E-08 1 0.0000 5 -265.164882019 -0.000000003 0.000017 1.532E-08 1 0.0000 6 -265.164882020 -0.000000002 0.000007 6.996E-09 1 0.0000 7 -265.164882021 -0.000000001 0.000004 2.282E-09 1 0.0000 8 -265.164882021 0.000000000 0.000003 2.293E-10 1 0.0000 9 -265.164882021 0.000000000 0.000001 2.590E-11 1 0.0000 10 -265.164882021 0.000000000 0.000000 3.977E-12 1 0.0000 11 -265.164882021 0.000000000 0.000000 8.303E-13 1 0.0000 12 -265.164882021 0.000000000 0.000000 3.022E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1648820214 AFTER 12 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 14.04 , TOTAL = 5637.8 SECONDS ( 94.0 MIN) WALL CLOCK TIME: STEP = 22.99 , TOTAL = 10732.6 SECONDS ( 178.9 MIN) CPU UTILIZATION: STEP = 61.08%, TOTAL = 52.53% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.17 , TOTAL = 5638.0 SECONDS ( 94.0 MIN) WALL CLOCK TIME: STEP = 0.35 , TOTAL = 10732.9 SECONDS ( 178.9 MIN) CPU UTILIZATION: STEP = 48.51%, TOTAL = 52.53% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.16 , TOTAL = 5638.1 SECONDS ( 94.0 MIN) WALL CLOCK TIME: STEP = 0.31 , TOTAL = 10733.3 SECONDS ( 178.9 MIN) CPU UTILIZATION: STEP = 52.10%, TOTAL = 52.53% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.164817287 -265.164817287 0.000060 8.681E-09 1 0.0000 2 -265.164817296 -0.000000009 0.000014 1.568E-09 1 0.0000 3 -265.164817298 -0.000000002 0.000008 8.977E-10 1 0.0000 4 -265.164817299 0.000000000 0.000007 5.257E-10 1 0.0000 5 -265.164817299 0.000000000 0.000003 3.093E-10 1 0.0000 6 -265.164817299 0.000000000 0.000002 4.675E-10 1 0.0000 7 -265.164817299 0.000000000 0.000001 1.518E-10 1 0.0000 8 -265.164817299 0.000000000 0.000001 4.615E-11 1 0.0000 9 -265.164817299 0.000000000 0.000000 2.745E-12 1 0.0000 10 -265.164817299 0.000000000 0.000000 4.532E-13 1 0.0000 11 -265.164817299 0.000000000 0.000000 7.111E-14 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1648172992 AFTER 11 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 11.88 , TOTAL = 5650.0 SECONDS ( 94.2 MIN) WALL CLOCK TIME: STEP = 21.69 , TOTAL = 10754.9 SECONDS ( 179.2 MIN) CPU UTILIZATION: STEP = 54.77%, TOTAL = 52.53% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.16 , TOTAL = 5650.2 SECONDS ( 94.2 MIN) WALL CLOCK TIME: STEP = 0.31 , TOTAL = 10755.3 SECONDS ( 179.3 MIN) CPU UTILIZATION: STEP = 51.04%, TOTAL = 52.53% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.15 , TOTAL = 5650.3 SECONDS ( 94.2 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 10755.5 SECONDS ( 179.3 MIN) CPU UTILIZATION: STEP = 52.06%, TOTAL = 52.53% Norm(a2) = 0.1863828842 Norm(b2) = 0.2279758058 Norm(a1) = 0.2467501944 Norm(b1) = 0.1456498610 Alpha(a2,b2) = 0.5900861811 Alpha(a1,b1) = 0.7509767658 Alpha(a1,a2) = 0.7911363971 Alpha(b1,b2) = 0.5335736056 Alpha(a1,b2) = 0.9545044206 Alpha(a2,b1) = 0.9924555811 Lambda 1 = -0.2226759688 Lambda 2 = 2.1926366083 Lambda sc = 4.7032138452 Lambda = 3.0000000000 DELTA ENERGY IS 0.000575026599 NSERCH= 93 ENERGY= -265.2496599 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 HYDROGEN 1.0 0.0411905 0.0001454 0.0000000 2 OXYGEN 8.0 -0.0149861 0.2883457 0.0000000 3 CARBON 6.0 -0.1328203 -0.2637379 0.0000000 4 CARBON 6.0 0.3555484 0.1221968 0.0000000 5 CARBON 6.0 0.0197769 0.0575605 0.0000000 6 OXYGEN 8.0 -0.0228095 -0.2382926 0.0000000 7 HYDROGEN 1.0 -0.0123472 -0.0647314 0.0000000 8 HYDROGEN 1.0 -0.1326716 0.0905578 0.0000000 9 HYDROGEN 1.0 -0.1008809 0.0079556 0.0000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 SYM.CRD. 2.2625827 -0.0228156 2 SYM.CRD. -0.0858744 0.0795818 3 SYM.CRD. 0.3609294 -0.0350591 4 SYM.CRD. -0.2825817 0.1046141 5 SYM.CRD. -3.4914374 -0.0580106 6 SYM.CRD. -1.4631382 0.3068886 7 SYM.CRD. 0.0000000 0.0000000 8 SYM.CRD. 0.0000000 0.0000000 9 SYM.CRD. -0.6570327 -0.1283862 10 SYM.CRD. 0.2891846 -0.0865030 11 SYM.CRD. 0.0000000 0.0000000 12 SYM.CRD. -0.8110599 -0.1118452 13 SYM.CRD. -0.1079190 0.0304134 14 SYM.CRD. 0.3388593 -0.1137392 15 SYM.CRD. 0.0194482 -0.1032845 16 SYM.CRD. -0.0086962 -0.2020514 17 SYM.CRD. 0.2155876 0.1846450 18 SYM.CRD. 0.0000000 0.0000000 19 SYM.CRD. 0.6938788 0.0289041 20 SYM.CRD. 0.0000000 0.0000000 21 SYM.CRD. 0.0000000 0.0000000 MAXIMUM GRADIENT = 0.3068886 RMS GRADIENT = 0.1098335 HESSIAN UPDATED USING THE BFGS FORMULA RADIUS OF STEP TAKEN= 0.09461 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00044254 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000007 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 5 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 6 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 7 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 8 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.01702928 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.26787156 TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.18 , TOTAL = 5650.5 SECONDS ( 94.2 MIN) WALL CLOCK TIME: STEP = 0.35 , TOTAL = 10755.9 SECONDS ( 179.3 MIN) CPU UTILIZATION: STEP = 51.11%, TOTAL = 52.53% NSERCH= 94 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -1.4136608403 0.6790571535 0.0000000000 OXYGEN 8.0 0.3754319988 -0.5949336800 0.0000000000 CARBON 6.0 1.0670275572 -1.6933827959 0.0000000000 CARBON 6.0 0.3287771162 -2.7609150987 0.0000000000 CARBON 6.0 -1.5490543295 -1.2480116210 0.0000000000 OXYGEN 8.0 -2.0727951451 -0.0061906231 0.0000000000 HYDROGEN 1.0 2.1415800000 -1.7109752525 0.0000000000 HYDROGEN 1.0 -2.4589074286 -1.8712491343 0.0000000000 HYDROGEN 1.0 0.2291486780 -3.8251183200 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -1.4136608403 0.6790571535 0.0000000000 OXYGEN 8.0 0.3754319988 -0.5949336800 0.0000000000 CARBON 6.0 1.0670275572 -1.6933827959 0.0000000000 CARBON 6.0 0.3287771162 -2.7609150987 0.0000000000 CARBON 6.0 -1.5490543295 -1.2480116210 0.0000000000 OXYGEN 8.0 -2.0727951451 -0.0061906231 0.0000000000 HYDROGEN 1.0 2.1415800000 -1.7109752525 0.0000000000 HYDROGEN 1.0 -2.4589074286 -1.8712491343 0.0000000000 HYDROGEN 1.0 0.2291486780 -3.8251183200 0.0000000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 1 2 4.1504792 2.1963392 2 STRETCH 1 6 1.7967534 0.9508010 3 STRETCH 2 3 2.4529305 1.2980350 4 STRETCH 3 4 2.4527442 1.2979364 5 STRETCH 3 7 2.0308818 1.0746964 6 STRETCH 4 5 4.5569941 2.4114576 7 STRETCH 4 9 2.0198460 1.0688565 8 STRETCH 5 6 2.5468738 1.3477477 9 STRETCH 5 8 2.0840668 1.1028407 10 BEND 1 2 3 2.7514970 157.6491630 11 BEND 1 6 5 1.9764996 113.2450865 12 BEND 2 1 6 1.7179803 98.4330217 13 BEND 2 3 4 1.9746532 113.1392928 14 BEND 2 3 7 2.1490749 123.1329228 15 BEND 3 4 5 1.4976418 85.8085564 16 BEND 3 4 9 2.6299071 150.6825795 17 BEND 4 3 7 2.1594572 123.7277844 18 BEND 4 5 6 2.6480987 151.7248797 19 BEND 4 5 8 1.8628280 106.7321804 20 BEND 5 4 9 2.1556363 123.5088642 21 BEND 6 5 8 1.7722586 101.5429400 22 TORSION 1 2 3 4 0.0000000 0.0000000 23 TORSION 1 6 5 4 0.0000000 0.0000000 24 TORSION 2 1 6 5 0.0000000 0.0000000 25 TORSION 2 3 4 5 0.0000000 0.0000000 26 TORSION 3 2 1 6 0.0000000 0.0000000 27 TORSION 3 4 5 6 0.0000000 0.0000000 28 TORSION 7 3 4 9 0.0000000 0.0000000 29 TORSION 8 5 4 9 0.0000000 0.0000000 30 PLA.BEND 1 2 3 7 0.0000000 0.0000000 31 PLA.BEND 1 6 5 8 0.0000000 0.0000000 32 PLA.BEND 2 3 4 9 0.0000000 0.0000000 33 PLA.BEND 3 4 5 8 0.0000000 0.0000000 34 PLA.BEND 5 4 3 7 0.0000000 0.0000000 35 PLA.BEND 6 5 4 9 0.0000000 0.0000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ HYDROGEN OXYGEN CARBON CARBON 1 HYDROGEN 0.0000000 2.1963392 * 3.4325335 3.8560990 2 OXYGEN 2.1963392 * 0.0000000 1.2980350 * 2.1664838 * 3 CARBON 3.4325335 1.2980350 * 0.0000000 1.2979364 * 4 CARBON 3.8560990 2.1664838 * 1.2979364 * 0.0000000 5 CARBON 1.9318192 * 2.0322791 * 2.6537219 * 2.4114576 * 6 OXYGEN 0.9508010 * 2.5180219 * 3.5644220 3.6545939 7 HYDROGEN 4.2839225 2.0892170 * 1.0746964 * 2.0949052 * 8 HYDROGEN 2.7561935 * 3.1084500 3.5304184 2.9262076 * 9 HYDROGEN 4.7944155 3.2334953 2.2904885 * 1.0688565 * CARBON OXYGEN HYDROGEN HYDROGEN 1 HYDROGEN 1.9318192 * 0.9508010 * 4.2839225 2.7561935 * 2 OXYGEN 2.0322791 * 2.5180219 * 2.0892170 * 3.1084500 3 CARBON 2.6537219 * 3.5644220 1.0746964 * 3.5304184 4 CARBON 2.4114576 * 3.6545939 2.0949052 * 2.9262076 * 5 CARBON 0.0000000 1.3477477 * 3.7195587 1.1028407 * 6 OXYGEN 1.3477477 * 0.0000000 4.5461246 1.9046065 * 7 HYDROGEN 3.7195587 4.5461246 0.0000000 4.6032784 8 HYDROGEN 1.1028407 * 1.9046065 * 4.6032784 0.0000000 9 HYDROGEN 3.1310517 4.4590531 2.8507884 * 3.3231386 HYDROGEN 1 HYDROGEN 4.7944155 2 OXYGEN 3.2334953 3 CARBON 2.2904885 * 4 CARBON 1.0688565 * 5 CARBON 3.1310517 6 OXYGEN 4.4590531 7 HYDROGEN 2.8507884 * 8 HYDROGEN 3.3231386 9 HYDROGEN 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.10 , TOTAL = 5650.6 SECONDS ( 94.2 MIN) WALL CLOCK TIME: STEP = 0.20 , TOTAL = 10756.1 SECONDS ( 179.3 MIN) CPU UTILIZATION: STEP = 50.04%, TOTAL = 52.53% CONDITION NUMBER OF OVERLAP MATRIX IS: 3.15023697E+00 ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.30 , TOTAL = 5650.9 SECONDS ( 94.2 MIN) WALL CLOCK TIME: STEP = 0.62 , TOTAL = 10756.7 SECONDS ( 179.3 MIN) CPU UTILIZATION: STEP = 48.48%, TOTAL = 52.53% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.165578690 -265.165578690 0.007457 6.602E-05 1 0.0000 2 -265.165817542 -0.000238852 0.002370 2.785E-05 1 0.0000 3 -265.165842714 -0.000025172 0.001131 6.081E-06 1 0.0000 4 -265.165847175 -0.000004461 0.000486 4.064E-06 1 0.0000 5 -265.165849382 -0.000002207 0.000304 1.825E-05 1 0.0000 6 -265.165851383 -0.000002001 0.000184 2.602E-06 1 0.0000 7 -265.165851712 -0.000000328 0.000074 5.780E-07 1 0.0000 8 -265.165851782 -0.000000070 0.000043 2.739E-08 1 0.0000 9 -265.165851787 -0.000000005 0.000019 2.097E-09 1 0.0000 10 -265.165851788 -0.000000001 0.000004 8.874E-10 1 0.0000 11 -265.165851788 0.000000000 0.000001 2.079E-10 1 0.0000 12 -265.165851788 0.000000000 0.000000 2.513E-11 1 0.0000 13 -265.165851788 0.000000000 0.000000 1.841E-12 1 0.0000 14 -265.165851788 0.000000000 0.000000 6.184E-14 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1658517883 AFTER 14 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 16.09 , TOTAL = 5667.0 SECONDS ( 94.5 MIN) WALL CLOCK TIME: STEP = 28.22 , TOTAL = 10784.9 SECONDS ( 179.7 MIN) CPU UTILIZATION: STEP = 57.01%, TOTAL = 52.55% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.31 , TOTAL = 5667.3 SECONDS ( 94.5 MIN) WALL CLOCK TIME: STEP = 0.30 , TOTAL = 10785.2 SECONDS ( 179.8 MIN) CPU UTILIZATION: STEP = 102.47%, TOTAL = 52.55% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.30 , TOTAL = 5667.6 SECONDS ( 94.5 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 10785.5 SECONDS ( 179.8 MIN) CPU UTILIZATION: STEP = 104.14%, TOTAL = 52.55% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.165916855 -265.165916855 0.000108 2.563E-08 1 0.0000 2 -265.165916884 -0.000000029 0.000029 7.769E-09 1 0.0000 3 -265.165916892 -0.000000008 0.000015 9.522E-09 1 0.0000 4 -265.165916896 -0.000000004 0.000011 2.145E-09 1 0.0000 5 -265.165916896 -0.000000001 0.000008 4.686E-09 1 0.0000 6 -265.165916897 0.000000000 0.000003 2.183E-09 1 0.0000 7 -265.165916897 0.000000000 0.000002 7.288E-10 1 0.0000 8 -265.165916897 0.000000000 0.000001 6.308E-11 1 0.0000 9 -265.165916897 0.000000000 0.000000 7.311E-12 1 0.0000 10 -265.165916897 0.000000000 0.000000 1.190E-12 1 0.0000 11 -265.165916897 0.000000000 0.000000 2.735E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1659168972 AFTER 11 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 13.59 , TOTAL = 5681.2 SECONDS ( 94.7 MIN) WALL CLOCK TIME: STEP = 22.78 , TOTAL = 10808.3 SECONDS ( 180.1 MIN) CPU UTILIZATION: STEP = 59.65%, TOTAL = 52.56% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.11 , TOTAL = 5681.3 SECONDS ( 94.7 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 10808.6 SECONDS ( 180.1 MIN) CPU UTILIZATION: STEP = 38.00%, TOTAL = 52.56% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.10 , TOTAL = 5681.4 SECONDS ( 94.7 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 10808.9 SECONDS ( 180.1 MIN) CPU UTILIZATION: STEP = 34.72%, TOTAL = 52.56% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.165981953 -265.165981953 0.000116 2.801E-08 1 0.0000 2 -265.165981986 -0.000000033 0.000030 8.200E-09 1 0.0000 3 -265.165981996 -0.000000009 0.000017 1.086E-08 1 0.0000 4 -265.165982000 -0.000000004 0.000012 2.734E-09 1 0.0000 5 -265.165982001 -0.000000001 0.000008 6.338E-09 1 0.0000 6 -265.165982001 -0.000000001 0.000004 2.357E-09 1 0.0000 7 -265.165982001 0.000000000 0.000002 7.940E-10 1 0.0000 8 -265.165982002 0.000000000 0.000002 6.867E-11 1 0.0000 9 -265.165982002 0.000000000 0.000000 7.760E-12 1 0.0000 10 -265.165982002 0.000000000 0.000000 1.274E-12 1 0.0000 11 -265.165982002 0.000000000 0.000000 3.227E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1659820015 AFTER 11 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 11.87 , TOTAL = 5693.3 SECONDS ( 94.9 MIN) WALL CLOCK TIME: STEP = 21.41 , TOTAL = 10830.3 SECONDS ( 180.5 MIN) CPU UTILIZATION: STEP = 55.45%, TOTAL = 52.57% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.14 , TOTAL = 5693.4 SECONDS ( 94.9 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 10830.6 SECONDS ( 180.5 MIN) CPU UTILIZATION: STEP = 48.69%, TOTAL = 52.57% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.15 , TOTAL = 5693.6 SECONDS ( 94.9 MIN) WALL CLOCK TIME: STEP = 0.26 , TOTAL = 10830.8 SECONDS ( 180.5 MIN) CPU UTILIZATION: STEP = 58.58%, TOTAL = 52.57% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.165787010 -265.165787010 0.000193 7.255E-08 1 0.0000 2 -265.165787100 -0.000000090 0.000058 2.183E-08 1 0.0000 3 -265.165787127 -0.000000027 0.000028 3.098E-08 1 0.0000 4 -265.165787139 -0.000000012 0.000023 9.444E-09 1 0.0000 5 -265.165787142 -0.000000003 0.000019 1.390E-08 1 0.0000 6 -265.165787144 -0.000000002 0.000007 9.877E-09 1 0.0000 7 -265.165787145 -0.000000001 0.000004 1.907E-09 1 0.0000 8 -265.165787145 0.000000000 0.000002 2.727E-10 1 0.0000 9 -265.165787145 0.000000000 0.000001 2.739E-11 1 0.0000 10 -265.165787145 0.000000000 0.000000 4.305E-12 1 0.0000 11 -265.165787145 0.000000000 0.000000 8.802E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1657871450 AFTER 11 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 10.86 , TOTAL = 5704.4 SECONDS ( 95.1 MIN) WALL CLOCK TIME: STEP = 20.84 , TOTAL = 10851.7 SECONDS ( 180.9 MIN) CPU UTILIZATION: STEP = 52.11%, TOTAL = 52.57% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.10 , TOTAL = 5704.5 SECONDS ( 95.1 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 10852.0 SECONDS ( 180.9 MIN) CPU UTILIZATION: STEP = 34.79%, TOTAL = 52.57% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.11 , TOTAL = 5704.6 SECONDS ( 95.1 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 10852.3 SECONDS ( 180.9 MIN) CPU UTILIZATION: STEP = 38.18%, TOTAL = 52.57% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.165722411 -265.165722411 0.000040 6.869E-09 1 0.0000 2 -265.165722416 -0.000000006 0.000010 1.612E-09 1 0.0000 3 -265.165722418 -0.000000001 0.000006 1.207E-09 1 0.0000 4 -265.165722418 0.000000000 0.000004 1.542E-10 1 0.0000 5 -265.165722418 0.000000000 0.000002 1.063E-10 1 0.0000 6 -265.165722418 0.000000000 0.000001 1.687E-10 1 0.0000 7 -265.165722418 0.000000000 0.000001 7.650E-11 1 0.0000 8 -265.165722418 0.000000000 0.000000 3.484E-11 1 0.0000 9 -265.165722418 0.000000000 0.000000 1.817E-12 1 0.0000 10 -265.165722418 0.000000000 0.000000 3.699E-13 1 0.0000 11 -265.165722418 0.000000000 0.000000 6.892E-14 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1657224180 AFTER 11 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 11.20 , TOTAL = 5715.8 SECONDS ( 95.3 MIN) WALL CLOCK TIME: STEP = 21.02 , TOTAL = 10873.3 SECONDS ( 181.2 MIN) CPU UTILIZATION: STEP = 53.27%, TOTAL = 52.57% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.10 , TOTAL = 5715.9 SECONDS ( 95.3 MIN) WALL CLOCK TIME: STEP = 0.31 , TOTAL = 10873.6 SECONDS ( 181.2 MIN) CPU UTILIZATION: STEP = 32.11%, TOTAL = 52.57% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.11 , TOTAL = 5716.1 SECONDS ( 95.3 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 10873.9 SECONDS ( 181.2 MIN) CPU UTILIZATION: STEP = 37.53%, TOTAL = 52.57% Norm(a2) = 0.2136189612 Norm(b2) = 0.1830658583 Norm(a1) = 0.1863828842 Norm(b1) = 0.2279758058 Alpha(a2,b2) = 0.7313836644 Alpha(a1,b1) = 0.5900861811 Alpha(a1,a2) = 0.9882307296 Alpha(b1,b2) = 0.9975505679 Alpha(a1,b2) = 0.6282289905 Alpha(a2,b1) = 0.6968035426 Lambda 1 = 0.3028952404 Lambda 2 = 2.3411271396 Lambda sc = 2.3861044162 Lambda = 2.3861044162 DELTA ENERGY IS 0.000686361761 NSERCH= 94 ENERGY= -265.2506917 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 HYDROGEN 1.0 0.0257364 -0.0024489 0.0000000 2 OXYGEN 8.0 0.0410679 0.1778625 0.0000000 3 CARBON 6.0 -0.0915404 -0.1115165 0.0000000 4 CARBON 6.0 0.1859460 0.0551010 0.0000000 5 CARBON 6.0 0.0052220 0.0101824 0.0000000 6 OXYGEN 8.0 -0.0140675 -0.1472856 0.0000000 7 HYDROGEN 1.0 -0.0066477 -0.0412283 0.0000000 8 HYDROGEN 1.0 -0.0829255 0.0555073 0.0000000 9 HYDROGEN 1.0 -0.0627912 0.0038262 0.0000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 SYM.CRD. 2.2678658 -0.0069452 2 SYM.CRD. -0.0822985 0.0332164 3 SYM.CRD. 0.3724774 -0.0099616 4 SYM.CRD. -0.2849423 0.1217408 5 SYM.CRD. -3.4751803 -0.0286845 6 SYM.CRD. -1.4773125 0.1956925 7 SYM.CRD. 0.0000000 0.0000000 8 SYM.CRD. 0.0000000 0.0000000 9 SYM.CRD. -0.6642614 -0.1172536 10 SYM.CRD. 0.2627257 -0.0523808 11 SYM.CRD. 0.0000000 0.0000000 12 SYM.CRD. -0.7930715 -0.0445587 13 SYM.CRD. -0.0871681 0.0255332 14 SYM.CRD. 0.3245164 -0.0496851 15 SYM.CRD. 0.0074635 -0.0367267 16 SYM.CRD. -0.0104207 -0.1176390 17 SYM.CRD. 0.2165334 0.1012529 18 SYM.CRD. 0.0000000 0.0000000 19 SYM.CRD. 0.6924424 0.0177449 20 SYM.CRD. 0.0000000 0.0000000 21 SYM.CRD. 0.0000000 0.0000000 MAXIMUM GRADIENT = 0.1956925 RMS GRADIENT = 0.0698785 HESSIAN UPDATED USING THE BFGS FORMULA RADIUS OF STEP TAKEN= 0.10356 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00039007 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000007 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.01571508 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.18731895 TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.07 , TOTAL = 5716.1 SECONDS ( 95.3 MIN) WALL CLOCK TIME: STEP = 0.19 , TOTAL = 10874.1 SECONDS ( 181.2 MIN) CPU UTILIZATION: STEP = 36.01%, TOTAL = 52.57% NSERCH= 95 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -1.3824460953 0.6464194256 0.0000000000 OXYGEN 8.0 0.3724020588 -0.5999713462 0.0000000000 CARBON 6.0 1.0685355341 -1.6908647142 0.0000000000 CARBON 6.0 0.3308413080 -2.7566860501 0.0000000000 CARBON 6.0 -1.5575408617 -1.2478860411 0.0000000000 OXYGEN 8.0 -2.0683350618 -0.0052864169 0.0000000000 HYDROGEN 1.0 2.1465803930 -1.6975186362 0.0000000000 HYDROGEN 1.0 -2.4599889896 -1.8734880901 0.0000000000 HYDROGEN 1.0 0.2298321812 -3.8199294457 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -1.3824460953 0.6464194256 0.0000000000 OXYGEN 8.0 0.3724020588 -0.5999713462 0.0000000000 CARBON 6.0 1.0685355341 -1.6908647142 0.0000000000 CARBON 6.0 0.3308413080 -2.7566860501 0.0000000000 CARBON 6.0 -1.5575408617 -1.2478860411 0.0000000000 OXYGEN 8.0 -2.0683350618 -0.0052864169 0.0000000000 HYDROGEN 1.0 2.1465803930 -1.6975186362 0.0000000000 HYDROGEN 1.0 -2.4599889896 -1.8734880901 0.0000000000 HYDROGEN 1.0 0.2298321812 -3.8199294457 0.0000000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 1 2 4.0675148 2.1524363 2 STRETCH 1 6 1.7879286 0.9461312 3 STRETCH 2 3 2.4454618 1.2940827 4 STRETCH 3 4 2.4494872 1.2962129 5 STRETCH 3 7 2.0372482 1.0780654 6 STRETCH 4 5 4.5676928 2.4171191 7 STRETCH 4 9 2.0182852 1.0680306 8 STRETCH 5 6 2.5388274 1.3434897 9 STRETCH 5 8 2.0750797 1.0980849 10 BEND 1 2 3 2.7563587 157.9277202 11 BEND 1 6 5 1.9406323 111.1900420 12 BEND 2 1 6 1.7641688 101.0794249 13 BEND 2 3 4 1.9681769 112.7682319 14 BEND 2 3 7 2.1449550 122.8968693 15 BEND 3 4 5 1.5021002 86.0640025 16 BEND 3 4 9 2.6308802 150.7383300 17 BEND 4 3 7 2.1700534 124.3348989 18 BEND 4 5 6 2.6349337 150.9705785 19 BEND 4 5 8 1.8613010 106.6446942 20 BEND 5 4 9 2.1502049 123.1976674 21 BEND 6 5 8 1.7869506 102.3847273 22 TORSION 1 2 3 4 0.0000000 0.0000000 23 TORSION 1 6 5 4 0.0000000 0.0000000 24 TORSION 2 1 6 5 0.0000000 0.0000000 25 TORSION 2 3 4 5 0.0000000 0.0000009 26 TORSION 3 2 1 6 0.0000000 0.0000000 27 TORSION 3 4 5 6 0.0000000 0.0000000 28 TORSION 7 3 4 9 0.0000000 0.0000000 29 TORSION 8 5 4 9 0.0000000 0.0000000 30 PLA.BEND 1 2 3 7 0.0000000 0.0000000 31 PLA.BEND 1 6 5 8 0.0000000 0.0000000 32 PLA.BEND 2 3 4 9 0.0000000 0.0000000 33 PLA.BEND 3 4 5 8 0.0000000 0.0000000 34 PLA.BEND 5 4 3 7 0.0000000 0.0000000 35 PLA.BEND 6 5 4 9 0.0000000 0.0000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ HYDROGEN OXYGEN CARBON CARBON 1 HYDROGEN 0.0000000 2.1524363 * 3.3867696 3.8100499 2 OXYGEN 2.1524363 * 0.0000000 1.2940827 * 2.1571151 * 3 CARBON 3.3867696 1.2940827 * 0.0000000 1.2962129 * 4 CARBON 3.8100499 2.1571151 * 1.2962129 * 0.0000000 5 CARBON 1.9023805 * 2.0357979 * 2.6631762 * 2.4171191 * 6 OXYGEN 0.9461312 * 2.5121401 * 3.5610576 3.6505133 7 HYDROGEN 4.2365167 2.0862212 * 1.0780654 * 2.1020809 * 8 HYDROGEN 2.7406263 * 3.1055247 3.5332473 2.9272466 * 9 HYDROGEN 4.7484433 3.2231128 2.2883050 * 1.0680306 * CARBON OXYGEN HYDROGEN HYDROGEN 1 HYDROGEN 1.9023805 * 0.9461312 * 4.2365167 2.7406263 * 2 OXYGEN 2.0357979 * 2.5121401 * 2.0862212 * 3.1055247 3 CARBON 2.6631762 * 3.5610576 1.0780654 * 3.5332473 4 CARBON 2.4171191 * 3.6505133 2.1020809 * 2.9272466 * 5 CARBON 0.0000000 1.3434897 * 3.7313113 1.0980849 * 6 OXYGEN 1.3434897 * 0.0000000 4.5419337 1.9088138 * 7 HYDROGEN 3.7313113 4.5419337 0.0000000 4.6099291 8 HYDROGEN 1.0980849 * 1.9088138 * 4.6099291 0.0000000 9 HYDROGEN 3.1321095 4.4534340 2.8598167 * 3.3202066 HYDROGEN 1 HYDROGEN 4.7484433 2 OXYGEN 3.2231128 3 CARBON 2.2883050 * 4 CARBON 1.0680306 * 5 CARBON 3.1321095 6 OXYGEN 4.4534340 7 HYDROGEN 2.8598167 * 8 HYDROGEN 3.3202066 9 HYDROGEN 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.06 , TOTAL = 5716.2 SECONDS ( 95.3 MIN) WALL CLOCK TIME: STEP = 0.21 , TOTAL = 10874.3 SECONDS ( 181.2 MIN) CPU UTILIZATION: STEP = 28.75%, TOTAL = 52.57% CONDITION NUMBER OF OVERLAP MATRIX IS: 3.15508688E+00 ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.18 , TOTAL = 5716.4 SECONDS ( 95.3 MIN) WALL CLOCK TIME: STEP = 0.53 , TOTAL = 10874.8 SECONDS ( 181.2 MIN) CPU UTILIZATION: STEP = 34.10%, TOTAL = 52.57% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.165665070 -265.165665070 0.007206 7.082E-05 1 0.0000 2 -265.165926228 -0.000261158 0.002195 2.658E-05 1 0.0000 3 -265.165951233 -0.000025005 0.000718 3.160E-06 1 0.0000 4 -265.165954211 -0.000002978 0.000400 9.137E-07 1 0.0000 5 -265.165954876 -0.000000665 0.000165 6.611E-07 1 0.0000 6 -265.165955097 -0.000000220 0.000137 1.533E-06 1 0.0000 7 -265.165955264 -0.000000168 0.000103 2.904E-07 1 0.0000 8 -265.165955309 -0.000000045 0.000049 7.475E-08 1 0.0000 9 -265.165955322 -0.000000013 0.000017 9.303E-09 1 0.0000 10 -265.165955324 -0.000000002 0.000006 1.538E-09 1 0.0000 11 -265.165955324 0.000000000 0.000003 5.090E-10 1 0.0000 12 -265.165955324 0.000000000 0.000001 2.008E-10 1 0.0000 13 -265.165955324 0.000000000 0.000000 4.598E-11 1 0.0000 14 -265.165955324 0.000000000 0.000000 1.139E-11 1 0.0000 15 -265.165955324 0.000000000 0.000000 1.478E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1659553243 AFTER 15 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 13.95 , TOTAL = 5730.3 SECONDS ( 95.5 MIN) WALL CLOCK TIME: STEP = 30.23 , TOTAL = 10905.0 SECONDS ( 181.8 MIN) CPU UTILIZATION: STEP = 46.14%, TOTAL = 52.55% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.17 , TOTAL = 5730.5 SECONDS ( 95.5 MIN) WALL CLOCK TIME: STEP = 0.31 , TOTAL = 10905.4 SECONDS ( 181.8 MIN) CPU UTILIZATION: STEP = 54.20%, TOTAL = 52.55% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.13 , TOTAL = 5730.6 SECONDS ( 95.5 MIN) WALL CLOCK TIME: STEP = 0.26 , TOTAL = 10905.6 SECONDS ( 181.8 MIN) CPU UTILIZATION: STEP = 50.76%, TOTAL = 52.55% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.166020265 -265.166020265 0.000062 1.381E-08 1 0.0000 2 -265.166020280 -0.000000015 0.000023 1.049E-08 1 0.0000 3 -265.166020285 -0.000000005 0.000009 9.430E-09 1 0.0000 4 -265.166020287 -0.000000002 0.000011 1.586E-09 1 0.0000 5 -265.166020288 -0.000000001 0.000006 3.021E-09 1 0.0000 6 -265.166020288 0.000000000 0.000004 3.178E-09 1 0.0000 7 -265.166020289 0.000000000 0.000001 4.597E-10 1 0.0000 8 -265.166020289 0.000000000 0.000001 9.483E-11 1 0.0000 9 -265.166020289 0.000000000 0.000000 6.603E-12 1 0.0000 10 -265.166020289 0.000000000 0.000000 8.698E-13 1 0.0000 11 -265.166020289 0.000000000 0.000000 2.034E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1660202886 AFTER 11 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 11.54 , TOTAL = 5742.2 SECONDS ( 95.7 MIN) WALL CLOCK TIME: STEP = 21.53 , TOTAL = 10927.2 SECONDS ( 182.1 MIN) CPU UTILIZATION: STEP = 53.59%, TOTAL = 52.55% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.30 , TOTAL = 5742.5 SECONDS ( 95.7 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 10927.4 SECONDS ( 182.1 MIN) CPU UTILIZATION: STEP = 103.94%, TOTAL = 52.55% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.29 , TOTAL = 5742.8 SECONDS ( 95.7 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 10927.7 SECONDS ( 182.1 MIN) CPU UTILIZATION: STEP = 100.67%, TOTAL = 52.55% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.166085188 -265.166085188 0.000097 2.242E-08 1 0.0000 2 -265.166085219 -0.000000031 0.000030 1.258E-08 1 0.0000 3 -265.166085228 -0.000000009 0.000014 1.586E-08 1 0.0000 4 -265.166085233 -0.000000005 0.000015 3.367E-09 1 0.0000 5 -265.166085234 -0.000000001 0.000011 5.704E-09 1 0.0000 6 -265.166085235 -0.000000001 0.000006 6.416E-09 1 0.0000 7 -265.166085235 0.000000000 0.000002 5.103E-10 1 0.0000 8 -265.166085235 0.000000000 0.000001 1.559E-10 1 0.0000 9 -265.166085235 0.000000000 0.000001 9.638E-12 1 0.0000 10 -265.166085235 0.000000000 0.000000 1.174E-12 1 0.0000 11 -265.166085235 0.000000000 0.000000 3.661E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1660852355 AFTER 11 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 10.35 , TOTAL = 5753.1 SECONDS ( 95.9 MIN) WALL CLOCK TIME: STEP = 21.38 , TOTAL = 10949.1 SECONDS ( 182.5 MIN) CPU UTILIZATION: STEP = 48.42%, TOTAL = 52.54% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.18 , TOTAL = 5753.3 SECONDS ( 95.9 MIN) WALL CLOCK TIME: STEP = 0.35 , TOTAL = 10949.5 SECONDS ( 182.5 MIN) CPU UTILIZATION: STEP = 51.63%, TOTAL = 52.54% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.14 , TOTAL = 5753.4 SECONDS ( 95.9 MIN) WALL CLOCK TIME: STEP = 0.27 , TOTAL = 10949.7 SECONDS ( 182.5 MIN) CPU UTILIZATION: STEP = 51.26%, TOTAL = 52.54% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.165890353 -265.165890353 0.000189 7.049E-08 1 0.0000 2 -265.165890448 -0.000000094 0.000053 2.707E-08 1 0.0000 3 -265.165890476 -0.000000029 0.000033 5.590E-08 1 0.0000 4 -265.165890493 -0.000000017 0.000028 1.475E-08 1 0.0000 5 -265.165890498 -0.000000005 0.000025 2.113E-08 1 0.0000 6 -265.165890501 -0.000000003 0.000010 1.827E-08 1 0.0000 7 -265.165890502 -0.000000001 0.000005 2.457E-09 1 0.0000 8 -265.165890502 0.000000000 0.000003 5.971E-10 1 0.0000 9 -265.165890502 0.000000000 0.000001 3.896E-11 1 0.0000 10 -265.165890502 0.000000000 0.000000 4.995E-12 1 0.0000 11 -265.165890502 0.000000000 0.000000 1.067E-12 1 0.0000 12 -265.165890502 0.000000000 0.000000 1.653E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1658905023 AFTER 12 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 15.01 , TOTAL = 5768.4 SECONDS ( 96.1 MIN) WALL CLOCK TIME: STEP = 25.92 , TOTAL = 10975.6 SECONDS ( 182.9 MIN) CPU UTILIZATION: STEP = 57.91%, TOTAL = 52.56% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.29 , TOTAL = 5768.7 SECONDS ( 96.1 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 10975.9 SECONDS ( 182.9 MIN) CPU UTILIZATION: STEP = 100.21%, TOTAL = 52.56% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.30 , TOTAL = 5769.0 SECONDS ( 96.2 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 10976.2 SECONDS ( 182.9 MIN) CPU UTILIZATION: STEP = 103.42%, TOTAL = 52.56% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.165825587 -265.165825587 0.000022 6.306E-09 1 0.0000 2 -265.165825590 -0.000000003 0.000021 1.689E-08 1 0.0000 3 -265.165825594 -0.000000004 0.000021 6.216E-08 1 0.0000 4 -265.165825599 -0.000000004 0.000025 6.198E-09 1 0.0000 5 -265.165825604 -0.000000006 0.000015 4.828E-08 1 0.0000 6 -265.165825611 -0.000000007 0.000008 8.553E-10 1 0.0000 7 -265.165825612 0.000000000 0.000005 3.082E-10 1 0.0000 8 -265.165825612 0.000000000 0.000002 2.246E-10 1 0.0000 9 -265.165825612 0.000000000 0.000001 1.286E-10 1 0.0000 10 -265.165825612 0.000000000 0.000001 5.600E-11 1 0.0000 11 -265.165825612 0.000000000 0.000000 5.470E-12 1 0.0000 12 -265.165825612 0.000000000 0.000000 2.299E-13 1 0.0000 13 -265.165825612 0.000000000 0.000000 4.570E-14 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1658256119 AFTER 13 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 12.95 , TOTAL = 5782.0 SECONDS ( 96.4 MIN) WALL CLOCK TIME: STEP = 25.11 , TOTAL = 11001.3 SECONDS ( 183.4 MIN) CPU UTILIZATION: STEP = 51.57%, TOTAL = 52.56% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.10 , TOTAL = 5782.1 SECONDS ( 96.4 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 11001.6 SECONDS ( 183.4 MIN) CPU UTILIZATION: STEP = 34.66%, TOTAL = 52.56% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.09 , TOTAL = 5782.2 SECONDS ( 96.4 MIN) WALL CLOCK TIME: STEP = 0.26 , TOTAL = 11001.9 SECONDS ( 183.4 MIN) CPU UTILIZATION: STEP = 35.14%, TOTAL = 52.56% Norm(a2) = 0.2369370302 Norm(b2) = 0.1676237704 Norm(a1) = 0.2136189612 Norm(b1) = 0.1830658583 Alpha(a2,b2) = 0.7513066435 Alpha(a1,b1) = 0.7313836644 Alpha(a1,a2) = 0.9851353693 Alpha(b1,b2) = 0.9883671440 Alpha(a1,b2) = 0.6331733134 Alpha(a2,b1) = 0.8302497796 Lambda 1 = 0.5784341751 Lambda 2 = 0.5265320100 Lambda sc = 0.7784299907 Lambda = 0.7784299907 DELTA ENERGY IS 0.000284864201 NSERCH= 95 ENERGY= -265.2522442 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 HYDROGEN 1.0 0.0038979 -0.0056440 0.0000000 2 OXYGEN 8.0 -0.0201972 0.0497187 0.0000000 3 CARBON 6.0 -0.0228970 -0.0802939 0.0000000 4 CARBON 6.0 0.1116707 0.0391629 0.0000000 5 CARBON 6.0 0.0085421 0.0266476 0.0000000 6 OXYGEN 8.0 -0.0203013 -0.0370039 0.0000000 7 HYDROGEN 1.0 -0.0007423 -0.0159872 0.0000000 8 HYDROGEN 1.0 -0.0333955 0.0220310 0.0000000 9 HYDROGEN 1.0 -0.0265775 0.0013687 0.0000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 SYM.CRD. 2.2731175 -0.0033989 2 SYM.CRD. -0.0845931 0.0307121 3 SYM.CRD. 0.3840951 0.0049675 4 SYM.CRD. -0.2882001 -0.0159317 5 SYM.CRD. -3.4495295 -0.0202694 6 SYM.CRD. -1.4841023 0.0595911 7 SYM.CRD. 0.0000000 0.0000000 8 SYM.CRD. 0.0000000 0.0000000 9 SYM.CRD. -0.6608294 -0.0142371 10 SYM.CRD. 0.2362669 -0.0261238 11 SYM.CRD. 0.0000000 0.0000000 12 SYM.CRD. -0.7707642 -0.0500467 13 SYM.CRD. -0.0707899 0.0026132 14 SYM.CRD. 0.3035058 -0.0354021 15 SYM.CRD. -0.0056431 -0.0289326 16 SYM.CRD. -0.0079274 -0.0461902 17 SYM.CRD. 0.2199834 0.0547938 18 SYM.CRD. 0.0000000 0.0000000 19 SYM.CRD. 0.6889866 0.0086565 20 SYM.CRD. 0.0000000 0.0000000 21 SYM.CRD. 0.0000000 0.0000000 MAXIMUM GRADIENT = 0.0595911 RMS GRADIENT = 0.0275103 HESSIAN UPDATED USING THE BFGS FORMULA RADIUS OF STEP TAKEN= 0.08534 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00008728 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 5 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 6 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 7 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00358983 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.05112564 TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.09 , TOTAL = 5782.3 SECONDS ( 96.4 MIN) WALL CLOCK TIME: STEP = 0.28 , TOTAL = 11002.2 SECONDS ( 183.4 MIN) CPU UTILIZATION: STEP = 32.34%, TOTAL = 52.56% NSERCH= 96 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -1.3577166225 0.6350139506 0.0000000000 OXYGEN 8.0 0.3581402386 -0.6029872634 0.0000000000 CARBON 6.0 1.0536852705 -1.6843529691 0.0000000000 CARBON 6.0 0.3273993569 -2.7497462754 0.0000000000 CARBON 6.0 -1.5464626555 -1.2501424151 0.0000000000 OXYGEN 8.0 -2.0496963167 -0.0118949768 0.0000000000 HYDROGEN 1.0 2.1320665407 -1.6725261094 0.0000000000 HYDROGEN 1.0 -2.4428939244 -1.8771483731 0.0000000000 HYDROGEN 1.0 0.2189525060 -3.8104075059 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -1.3577166225 0.6350139506 0.0000000000 OXYGEN 8.0 0.3581402386 -0.6029872634 0.0000000000 CARBON 6.0 1.0536852705 -1.6843529691 0.0000000000 CARBON 6.0 0.3273993569 -2.7497462754 0.0000000000 CARBON 6.0 -1.5464626555 -1.2501424151 0.0000000000 OXYGEN 8.0 -2.0496963167 -0.0118949768 0.0000000000 HYDROGEN 1.0 2.1320665407 -1.6725261094 0.0000000000 HYDROGEN 1.0 -2.4428939244 -1.8771483731 0.0000000000 HYDROGEN 1.0 0.2189525060 -3.8104075059 0.0000000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 1 2 3.9983725 2.1158478 2 STRETCH 1 6 1.7900873 0.9472735 3 STRETCH 2 3 2.4297017 1.2857429 4 STRETCH 3 4 2.4366140 1.2894007 5 STRETCH 3 7 2.0379677 1.0784461 6 STRETCH 4 5 4.5354095 2.4000355 7 STRETCH 4 9 2.0148086 1.0661909 8 STRETCH 5 6 2.5258087 1.3366005 9 STRETCH 5 8 2.0672648 1.0939495 10 BEND 1 2 3 2.7673976 158.5602005 11 BEND 1 6 5 1.9365261 110.9547724 12 BEND 2 1 6 1.7648304 101.1173307 13 BEND 2 3 4 1.9716628 112.9679561 14 BEND 2 3 7 2.1314165 122.1211706 15 BEND 3 4 5 1.4942310 85.6131275 16 BEND 3 4 9 2.6451403 151.5553735 17 BEND 4 3 7 2.1801060 124.9108732 18 BEND 4 5 6 2.6317229 150.7866128 19 BEND 4 5 8 1.8563298 106.3598642 20 BEND 5 4 9 2.1438141 122.8314990 21 BEND 6 5 8 1.7951326 102.8535230 22 TORSION 1 2 3 4 0.0000000 0.0000000 23 TORSION 1 6 5 4 0.0000000 0.0000000 24 TORSION 2 1 6 5 0.0000000 0.0000009 25 TORSION 2 3 4 5 0.0000000 0.0000012 26 TORSION 3 2 1 6 0.0000000 0.0000009 27 TORSION 3 4 5 6 0.0000000 0.0000000 28 TORSION 7 3 4 9 0.0000000 0.0000000 29 TORSION 8 5 4 9 0.0000000 0.0000000 30 PLA.BEND 1 2 3 7 0.0000000 0.0000000 31 PLA.BEND 1 6 5 8 0.0000000 0.0000000 32 PLA.BEND 2 3 4 9 0.0000000 0.0000000 33 PLA.BEND 3 4 5 8 0.0000000 0.0000000 34 PLA.BEND 5 4 3 7 0.0000000 0.0000000 35 PLA.BEND 6 5 4 9 0.0000000 0.0000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ HYDROGEN OXYGEN CARBON CARBON 1 HYDROGEN 0.0000000 2.1158478 * 3.3457917 3.7810339 2 OXYGEN 2.1158478 * 0.0000000 1.2857429 * 2.1469791 * 3 CARBON 3.3457917 1.2857429 * 0.0000000 1.2894007 * 4 CARBON 3.7810339 2.1469791 * 1.2894007 * 0.0000000 5 CARBON 1.8945816 * 2.0115472 * 2.6361540 * 2.4000355 * 6 OXYGEN 0.9472735 * 2.4793279 * 3.5253501 3.6257983 7 HYDROGEN 4.1836978 2.0714072 * 1.0784461 * 2.1017200 * 8 HYDROGEN 2.7365250 * 3.0772193 3.5018904 2.9044710 * 9 HYDROGEN 4.7167423 3.2104389 2.2840505 * 1.0661909 * CARBON OXYGEN HYDROGEN HYDROGEN 1 HYDROGEN 1.8945816 * 0.9472735 * 4.1836978 2.7365250 * 2 OXYGEN 2.0115472 * 2.4793279 * 2.0714072 * 3.0772193 3 CARBON 2.6361540 * 3.5253501 1.0784461 * 3.5018904 4 CARBON 2.4000355 * 3.6257983 2.1017200 * 2.9044710 * 5 CARBON 0.0000000 1.3366005 * 3.7026997 1.0939495 * 6 OXYGEN 1.3366005 * 0.0000000 4.4994262 1.9062462 * 7 HYDROGEN 3.7026997 4.4994262 0.0000000 4.5795342 8 HYDROGEN 1.0939495 * 1.9062462 * 4.5795342 0.0000000 9 HYDROGEN 3.1099273 4.4244169 2.8688922 * 3.2898203 HYDROGEN 1 HYDROGEN 4.7167423 2 OXYGEN 3.2104389 3 CARBON 2.2840505 * 4 CARBON 1.0661909 * 5 CARBON 3.1099273 6 OXYGEN 4.4244169 7 HYDROGEN 2.8688922 * 8 HYDROGEN 3.2898203 9 HYDROGEN 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.07 , TOTAL = 5782.3 SECONDS ( 96.4 MIN) WALL CLOCK TIME: STEP = 0.21 , TOTAL = 11002.4 SECONDS ( 183.4 MIN) CPU UTILIZATION: STEP = 33.52%, TOTAL = 52.56% CONDITION NUMBER OF OVERLAP MATRIX IS: 3.17989352E+00 ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.16 , TOTAL = 5782.5 SECONDS ( 96.4 MIN) WALL CLOCK TIME: STEP = 0.49 , TOTAL = 11002.9 SECONDS ( 183.4 MIN) CPU UTILIZATION: STEP = 32.33%, TOTAL = 52.55% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.166398033 -265.166398033 0.003685 5.856E-05 1 0.0000 2 -265.166568886 -0.000170853 0.002119 2.998E-05 1 0.0000 3 -265.166599347 -0.000030461 0.001137 1.841E-05 1 0.0000 4 -265.166609410 -0.000010063 0.001010 4.851E-05 1 0.0000 5 -265.166617908 -0.000008497 0.000347 1.364E-05 1 0.0000 6 -265.166620014 -0.000002106 0.000208 4.201E-06 1 0.0000 7 -265.166620524 -0.000000510 0.000083 8.728E-07 1 0.0000 8 -265.166620613 -0.000000089 0.000052 8.135E-08 1 0.0000 9 -265.166620629 -0.000000016 0.000014 5.702E-09 1 0.0000 10 -265.166620631 -0.000000002 0.000003 2.082E-09 1 0.0000 11 -265.166620631 0.000000000 0.000001 2.761E-10 1 0.0000 12 -265.166620631 0.000000000 0.000001 3.654E-11 1 0.0000 13 -265.166620631 0.000000000 0.000000 6.912E-12 1 0.0000 14 -265.166620631 0.000000000 0.000000 2.232E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1666206314 AFTER 14 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 12.73 , TOTAL = 5795.2 SECONDS ( 96.6 MIN) WALL CLOCK TIME: STEP = 27.03 , TOTAL = 11029.9 SECONDS ( 183.8 MIN) CPU UTILIZATION: STEP = 47.10%, TOTAL = 52.54% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.16 , TOTAL = 5795.4 SECONDS ( 96.6 MIN) WALL CLOCK TIME: STEP = 0.31 , TOTAL = 11030.2 SECONDS ( 183.8 MIN) CPU UTILIZATION: STEP = 52.20%, TOTAL = 52.54% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.16 , TOTAL = 5795.5 SECONDS ( 96.6 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 11030.5 SECONDS ( 183.8 MIN) CPU UTILIZATION: STEP = 55.55%, TOTAL = 52.54% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.166685989 -265.166685989 0.000024 5.754E-09 1 0.0000 2 -265.166685993 -0.000000003 0.000010 9.557E-10 1 0.0000 3 -265.166685993 -0.000000001 0.000005 2.419E-10 1 0.0000 4 -265.166685993 0.000000000 0.000003 1.889E-10 1 0.0000 5 -265.166685993 0.000000000 0.000002 6.441E-10 1 0.0000 6 -265.166685993 0.000000000 0.000001 4.596E-11 1 0.0000 7 -265.166685993 0.000000000 0.000000 9.768E-12 1 0.0000 8 -265.166685993 0.000000000 0.000000 2.142E-12 1 0.0000 9 -265.166685993 0.000000000 0.000000 3.221E-13 1 0.0000 10 -265.166685993 0.000000000 0.000000 1.239E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1666859933 AFTER 10 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 11.30 , TOTAL = 5806.8 SECONDS ( 96.8 MIN) WALL CLOCK TIME: STEP = 20.38 , TOTAL = 11050.9 SECONDS ( 184.2 MIN) CPU UTILIZATION: STEP = 55.44%, TOTAL = 52.55% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.31 , TOTAL = 5807.1 SECONDS ( 96.8 MIN) WALL CLOCK TIME: STEP = 0.31 , TOTAL = 11051.2 SECONDS ( 184.2 MIN) CPU UTILIZATION: STEP = 98.83%, TOTAL = 52.55% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.30 , TOTAL = 5807.4 SECONDS ( 96.8 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 11051.5 SECONDS ( 184.2 MIN) CPU UTILIZATION: STEP = 104.15%, TOTAL = 52.55% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.166751261 -265.166751261 0.000024 5.695E-09 1 0.0000 2 -265.166751265 -0.000000004 0.000011 9.122E-10 1 0.0000 3 -265.166751266 -0.000000001 0.000006 2.757E-10 1 0.0000 4 -265.166751266 0.000000000 0.000004 2.862E-10 1 0.0000 5 -265.166751266 0.000000000 0.000002 6.658E-10 1 0.0000 6 -265.166751266 0.000000000 0.000001 5.600E-11 1 0.0000 7 -265.166751266 0.000000000 0.000000 2.312E-11 1 0.0000 8 -265.166751266 0.000000000 0.000000 2.296E-12 1 0.0000 9 -265.166751266 0.000000000 0.000000 7.838E-13 1 0.0000 10 -265.166751266 0.000000000 0.000000 2.720E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1667512660 AFTER 10 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 8.98 , TOTAL = 5816.4 SECONDS ( 96.9 MIN) WALL CLOCK TIME: STEP = 19.28 , TOTAL = 11070.7 SECONDS ( 184.5 MIN) CPU UTILIZATION: STEP = 46.58%, TOTAL = 52.54% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.11 , TOTAL = 5816.5 SECONDS ( 96.9 MIN) WALL CLOCK TIME: STEP = 0.30 , TOTAL = 11071.0 SECONDS ( 184.5 MIN) CPU UTILIZATION: STEP = 36.73%, TOTAL = 52.54% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.11 , TOTAL = 5816.6 SECONDS ( 96.9 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 11071.3 SECONDS ( 184.5 MIN) CPU UTILIZATION: STEP = 38.18%, TOTAL = 52.54% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.166555554 -265.166555554 0.000052 1.291E-08 1 0.0000 2 -265.166555568 -0.000000014 0.000030 5.750E-09 1 0.0000 3 -265.166555572 -0.000000004 0.000009 4.054E-09 1 0.0000 4 -265.166555574 -0.000000001 0.000010 6.934E-10 1 0.0000 5 -265.166555574 0.000000000 0.000005 1.557E-09 1 0.0000 6 -265.166555574 0.000000000 0.000002 6.352E-10 1 0.0000 7 -265.166555574 0.000000000 0.000001 4.985E-10 1 0.0000 8 -265.166555574 0.000000000 0.000000 3.991E-11 1 0.0000 9 -265.166555574 0.000000000 0.000000 4.722E-12 1 0.0000 10 -265.166555574 0.000000000 0.000000 3.775E-13 1 0.0000 11 -265.166555574 0.000000000 0.000000 3.484E-14 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1665555745 AFTER 11 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 13.02 , TOTAL = 5829.7 SECONDS ( 97.2 MIN) WALL CLOCK TIME: STEP = 22.89 , TOTAL = 11094.2 SECONDS ( 184.9 MIN) CPU UTILIZATION: STEP = 56.88%, TOTAL = 52.55% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.25 , TOTAL = 5829.9 SECONDS ( 97.2 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 11094.5 SECONDS ( 184.9 MIN) CPU UTILIZATION: STEP = 87.57%, TOTAL = 52.55% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.30 , TOTAL = 5830.2 SECONDS ( 97.2 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 11094.8 SECONDS ( 184.9 MIN) CPU UTILIZATION: STEP = 104.15%, TOTAL = 52.55% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.166490457 -265.166490457 0.000107 2.234E-08 1 0.0000 2 -265.166490488 -0.000000030 0.000022 7.262E-09 1 0.0000 3 -265.166490496 -0.000000008 0.000018 1.454E-08 1 0.0000 4 -265.166490501 -0.000000005 0.000010 3.078E-09 1 0.0000 5 -265.166490502 -0.000000001 0.000007 6.178E-09 1 0.0000 6 -265.166490503 -0.000000001 0.000003 1.633E-09 1 0.0000 7 -265.166490503 0.000000000 0.000002 5.826E-10 1 0.0000 8 -265.166490503 0.000000000 0.000001 7.072E-11 1 0.0000 9 -265.166490503 0.000000000 0.000000 3.743E-12 1 0.0000 10 -265.166490503 0.000000000 0.000000 5.664E-13 1 0.0000 11 -265.166490503 0.000000000 0.000000 1.112E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1664905028 AFTER 11 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 11.88 , TOTAL = 5842.1 SECONDS ( 97.4 MIN) WALL CLOCK TIME: STEP = 22.88 , TOTAL = 11117.7 SECONDS ( 185.3 MIN) CPU UTILIZATION: STEP = 51.92%, TOTAL = 52.55% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.16 , TOTAL = 5842.3 SECONDS ( 97.4 MIN) WALL CLOCK TIME: STEP = 0.31 , TOTAL = 11118.0 SECONDS ( 185.3 MIN) CPU UTILIZATION: STEP = 52.27%, TOTAL = 52.55% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.14 , TOTAL = 5842.4 SECONDS ( 97.4 MIN) WALL CLOCK TIME: STEP = 0.27 , TOTAL = 11118.3 SECONDS ( 185.3 MIN) CPU UTILIZATION: STEP = 52.34%, TOTAL = 52.55% Norm(a2) = 0.2580956186 Norm(b2) = 0.1430834559 Norm(a1) = 0.2369370302 Norm(b1) = 0.1676237704 Alpha(a2,b2) = 0.7938091999 Alpha(a1,b1) = 0.7513066435 Alpha(a1,a2) = 0.9150172952 Alpha(b1,b2) = 0.5724001374 Alpha(a1,b2) = 0.9477753882 Alpha(a2,b1) = 0.9481647174 Lambda 1 = 0.8243518630 Lambda 2 = 4.4862034595 Lambda sc = 4.4825593624 Lambda = 0.8243518630 DELTA ENERGY IS 0.000488118225 NSERCH= 96 ENERGY= -265.2531836 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 HYDROGEN 1.0 -0.0151519 -0.0002492 0.0000000 2 OXYGEN 8.0 -0.0524993 -0.0808598 0.0000000 3 CARBON 6.0 0.0274652 -0.0237056 0.0000000 4 CARBON 6.0 0.0263485 0.0163097 0.0000000 5 CARBON 6.0 0.0035917 0.0291242 0.0000000 6 OXYGEN 8.0 -0.0201466 0.0632402 0.0000000 7 HYDROGEN 1.0 0.0027063 0.0088075 0.0000000 8 HYDROGEN 1.0 0.0187711 -0.0121181 0.0000000 9 HYDROGEN 1.0 0.0089149 -0.0005488 0.0000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 SYM.CRD. 2.2664581 -0.0032534 2 SYM.CRD. -0.0973107 0.0217430 3 SYM.CRD. 0.3753612 0.0183106 4 SYM.CRD. -0.2858127 -0.1188981 5 SYM.CRD. -3.4230707 -0.0012312 6 SYM.CRD. -1.4818143 -0.0745614 7 SYM.CRD. 0.0000000 0.0000000 8 SYM.CRD. 0.0000000 0.0000000 9 SYM.CRD. -0.6466795 0.0702738 10 SYM.CRD. 0.2274477 0.0045946 11 SYM.CRD. 0.0000000 0.0000000 12 SYM.CRD. -0.7552936 -0.0427515 13 SYM.CRD. -0.0699327 -0.0205847 14 SYM.CRD. 0.2820221 -0.0164481 15 SYM.CRD. -0.0113195 -0.0064994 16 SYM.CRD. -0.0091451 0.0273207 17 SYM.CRD. 0.2165748 0.0028091 18 SYM.CRD. 0.0000000 0.0000000 19 SYM.CRD. 0.6843787 0.0046534 20 SYM.CRD. 0.0000000 0.0000000 21 SYM.CRD. 0.0000000 0.0000000 MAXIMUM GRADIENT = 0.1188981 RMS GRADIENT = 0.0370431 HESSIAN UPDATED USING THE BFGS FORMULA RADIUS OF STEP TAKEN= 0.10688 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00030667 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 5 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 6 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 7 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 8 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 9 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 10 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.01368319 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.17991466 TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.19 , TOTAL = 5842.6 SECONDS ( 97.4 MIN) WALL CLOCK TIME: STEP = 0.38 , TOTAL = 11118.6 SECONDS ( 185.3 MIN) CPU UTILIZATION: STEP = 49.42%, TOTAL = 52.55% NSERCH= 97 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -1.3541235713 0.6518565604 0.0000000000 OXYGEN 8.0 0.3390599432 -0.6013256561 0.0000000000 CARBON 6.0 1.0281571909 -1.6768835160 0.0000000000 CARBON 6.0 0.3159351165 -2.7413687823 0.0000000000 CARBON 6.0 -1.5164308581 -1.2545933469 0.0000000000 OXYGEN 8.0 -2.0244321595 -0.0253502572 0.0000000000 HYDROGEN 1.0 2.1036418694 -1.6496508824 0.0000000000 HYDROGEN 1.0 -2.4147915408 -1.8778278345 0.0000000000 HYDROGEN 1.0 0.2004171463 -3.7979621725 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -1.3541235713 0.6518565604 0.0000000000 OXYGEN 8.0 0.3390599432 -0.6013256561 0.0000000000 CARBON 6.0 1.0281571909 -1.6768835160 0.0000000000 CARBON 6.0 0.3159351165 -2.7413687823 0.0000000000 CARBON 6.0 -1.5164308581 -1.2545933469 0.0000000000 OXYGEN 8.0 -2.0244321595 -0.0253502572 0.0000000000 HYDROGEN 1.0 2.1036418694 -1.6496508824 0.0000000000 HYDROGEN 1.0 -2.4147915408 -1.8778278345 0.0000000000 HYDROGEN 1.0 0.2004171463 -3.7979621725 0.0000000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 1 2 3.9807050 2.1064985 2 STRETCH 1 6 1.8006250 0.9528498 3 STRETCH 2 3 2.4138834 1.2773722 4 STRETCH 3 4 2.4203172 1.2807768 5 STRETCH 3 7 2.0330228 1.0758294 6 STRETCH 4 5 4.4591392 2.3596750 7 STRETCH 4 9 2.0085698 1.0628895 8 STRETCH 5 6 2.5134804 1.3300767 9 STRETCH 5 8 2.0661828 1.0933769 10 BEND 1 2 3 2.7777543 159.1535997 11 BEND 1 6 5 1.9694258 112.8397856 12 BEND 2 1 6 1.7139186 98.2003013 13 BEND 2 3 4 1.9821223 113.5672415 14 BEND 2 3 7 2.1152817 121.1967165 15 BEND 3 4 5 1.4788139 84.7297945 16 BEND 3 4 9 2.6608216 152.4538491 17 BEND 4 3 7 2.1857813 125.2360421 18 BEND 4 5 6 2.6443357 151.5092774 19 BEND 4 5 8 1.8534245 106.1934043 20 BEND 5 4 9 2.1435498 122.8163564 21 BEND 6 5 8 1.7854250 102.2973183 22 TORSION 1 2 3 4 0.0000000 0.0000012 23 TORSION 1 6 5 4 0.0000000 0.0000000 24 TORSION 2 1 6 5 0.0000000 0.0000000 25 TORSION 2 3 4 5 0.0000000 0.0000000 26 TORSION 3 2 1 6 0.0000000 0.0000000 27 TORSION 3 4 5 6 0.0000000 0.0000000 28 TORSION 7 3 4 9 0.0000000 0.0000000 29 TORSION 8 5 4 9 0.0000000 0.0000000 30 PLA.BEND 1 2 3 7 0.0000000 0.0000000 31 PLA.BEND 1 6 5 8 0.0000000 0.0000000 32 PLA.BEND 2 3 4 9 0.0000000 0.0000000 33 PLA.BEND 3 4 5 8 0.0000000 0.0000000 34 PLA.BEND 5 4 3 7 0.0000000 0.0000000 35 PLA.BEND 6 5 4 9 0.0000000 0.0000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ HYDROGEN OXYGEN CARBON CARBON 1 HYDROGEN 0.0000000 2.1064985 * 3.3314099 3.7819405 2 OXYGEN 2.1064985 * 0.0000000 1.2773722 * 2.1401681 * 3 CARBON 3.3314099 1.2773722 * 0.0000000 1.2807768 * 4 CARBON 3.7819405 2.1401681 * 1.2807768 * 0.0000000 5 CARBON 1.9133465 * 1.9671311 * 2.5793909 * 2.3596750 * 6 OXYGEN 0.9528498 * 2.4326616 * 3.4707152 3.5852581 7 HYDROGEN 4.1536825 2.0524949 * 1.0758294 * 2.0946941 * 8 HYDROGEN 2.7430493 * 3.0353181 3.4488077 2.8640131 * 9 HYDROGEN 4.7135426 3.1996417 2.2768681 * 1.0628895 * CARBON OXYGEN HYDROGEN HYDROGEN 1 HYDROGEN 1.9133465 * 0.9528498 * 4.1536825 2.7430493 * 2 OXYGEN 1.9671311 * 2.4326616 * 2.0524949 * 3.0353181 3 CARBON 2.5793909 * 3.4707152 1.0758294 * 3.4488077 4 CARBON 2.3596750 * 3.5852581 2.0946941 * 2.8640131 * 5 CARBON 0.0000000 1.3300767 * 3.6415652 1.0933769 * 6 OXYGEN 1.3300767 * 0.0000000 4.4361411 1.8931597 * 7 HYDROGEN 3.6415652 4.4361411 0.0000000 4.5241911 8 HYDROGEN 1.0933769 * 1.8931597 * 4.5241911 0.0000000 9 HYDROGEN 3.0685977 4.3797894 2.8701055 * 3.2444156 HYDROGEN 1 HYDROGEN 4.7135426 2 OXYGEN 3.1996417 3 CARBON 2.2768681 * 4 CARBON 1.0628895 * 5 CARBON 3.0685977 6 OXYGEN 4.3797894 7 HYDROGEN 2.8701055 * 8 HYDROGEN 3.2444156 9 HYDROGEN 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.10 , TOTAL = 5842.7 SECONDS ( 97.4 MIN) WALL CLOCK TIME: STEP = 0.21 , TOTAL = 11118.8 SECONDS ( 185.3 MIN) CPU UTILIZATION: STEP = 48.17%, TOTAL = 52.55% CONDITION NUMBER OF OVERLAP MATRIX IS: 3.21296042E+00 ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.26 , TOTAL = 5842.9 SECONDS ( 97.4 MIN) WALL CLOCK TIME: STEP = 0.51 , TOTAL = 11119.4 SECONDS ( 185.3 MIN) CPU UTILIZATION: STEP = 50.70%, TOTAL = 52.55% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.167383176 -265.167383176 0.006857 1.636E-04 1 0.0000 2 -265.167856958 -0.000473783 0.003100 1.074E-04 1 0.0000 3 -265.167950930 -0.000093971 0.002665 7.735E-05 1 0.0000 4 -265.167985209 -0.000034280 0.001252 2.031E-04 1 0.0000 5 -265.168012514 -0.000027304 0.000696 3.598E-05 1 0.0000 6 -265.168017821 -0.000005307 0.000433 7.226E-06 1 0.0000 7 -265.168018908 -0.000001087 0.000132 8.877E-07 1 0.0000 8 -265.168019074 -0.000000167 0.000073 3.707E-07 1 0.0000 9 -265.168019103 -0.000000029 0.000017 9.774E-08 1 0.0000 10 -265.168019108 -0.000000004 0.000008 2.225E-08 1 0.0000 11 -265.168019108 -0.000000001 0.000002 3.409E-09 1 0.0000 12 -265.168019108 0.000000000 0.000001 1.050E-09 1 0.0000 13 -265.168019108 0.000000000 0.000000 2.905E-10 1 0.0000 14 -265.168019108 0.000000000 0.000000 5.575E-11 1 0.0000 15 -265.168019108 0.000000000 0.000000 7.173E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1680191084 AFTER 15 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 16.09 , TOTAL = 5859.0 SECONDS ( 97.7 MIN) WALL CLOCK TIME: STEP = 29.68 , TOTAL = 11149.0 SECONDS ( 185.8 MIN) CPU UTILIZATION: STEP = 54.22%, TOTAL = 52.55% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.30 , TOTAL = 5859.3 SECONDS ( 97.7 MIN) WALL CLOCK TIME: STEP = 0.30 , TOTAL = 11149.3 SECONDS ( 185.8 MIN) CPU UTILIZATION: STEP = 101.17%, TOTAL = 52.55% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.30 , TOTAL = 5859.6 SECONDS ( 97.7 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 11149.6 SECONDS ( 185.8 MIN) CPU UTILIZATION: STEP = 104.12%, TOTAL = 52.55% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.168085265 -265.168085265 0.000057 1.373E-08 1 0.0000 2 -265.168085276 -0.000000011 0.000020 5.374E-09 1 0.0000 3 -265.168085279 -0.000000003 0.000007 4.572E-09 1 0.0000 4 -265.168085280 -0.000000001 0.000007 4.804E-10 1 0.0000 5 -265.168085280 0.000000000 0.000004 5.037E-10 1 0.0000 6 -265.168085280 0.000000000 0.000002 1.034E-09 1 0.0000 7 -265.168085280 0.000000000 0.000001 1.217E-10 1 0.0000 8 -265.168085280 0.000000000 0.000000 6.409E-11 1 0.0000 9 -265.168085280 0.000000000 0.000000 2.397E-12 1 0.0000 10 -265.168085280 0.000000000 0.000000 1.926E-13 1 0.0000 11 -265.168085280 0.000000000 0.000000 5.806E-14 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1680852802 AFTER 11 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 9.61 , TOTAL = 5869.2 SECONDS ( 97.8 MIN) WALL CLOCK TIME: STEP = 21.78 , TOTAL = 11171.4 SECONDS ( 186.2 MIN) CPU UTILIZATION: STEP = 44.12%, TOTAL = 52.54% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.16 , TOTAL = 5869.4 SECONDS ( 97.8 MIN) WALL CLOCK TIME: STEP = 0.30 , TOTAL = 11171.7 SECONDS ( 186.2 MIN) CPU UTILIZATION: STEP = 52.51%, TOTAL = 52.54% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.17 , TOTAL = 5869.6 SECONDS ( 97.8 MIN) WALL CLOCK TIME: STEP = 0.31 , TOTAL = 11172.0 SECONDS ( 186.2 MIN) CPU UTILIZATION: STEP = 54.48%, TOTAL = 52.54% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.168151369 -265.168151369 0.000063 1.477E-08 1 0.0000 2 -265.168151382 -0.000000013 0.000020 6.535E-09 1 0.0000 3 -265.168151386 -0.000000004 0.000009 6.527E-09 1 0.0000 4 -265.168151387 -0.000000001 0.000008 7.451E-10 1 0.0000 5 -265.168151388 0.000000000 0.000005 9.050E-10 1 0.0000 6 -265.168151388 0.000000000 0.000003 1.726E-09 1 0.0000 7 -265.168151388 0.000000000 0.000001 1.588E-10 1 0.0000 8 -265.168151388 0.000000000 0.000000 7.886E-11 1 0.0000 9 -265.168151388 0.000000000 0.000000 3.031E-12 1 0.0000 10 -265.168151388 0.000000000 0.000000 2.313E-13 1 0.0000 11 -265.168151388 0.000000000 0.000000 8.085E-14 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1681513879 AFTER 11 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 10.45 , TOTAL = 5880.0 SECONDS ( 98.0 MIN) WALL CLOCK TIME: STEP = 21.81 , TOTAL = 11193.8 SECONDS ( 186.6 MIN) CPU UTILIZATION: STEP = 47.91%, TOTAL = 52.53% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.30 , TOTAL = 5880.3 SECONDS ( 98.0 MIN) WALL CLOCK TIME: STEP = 0.30 , TOTAL = 11194.1 SECONDS ( 186.6 MIN) CPU UTILIZATION: STEP = 99.60%, TOTAL = 52.53% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.29 , TOTAL = 5880.6 SECONDS ( 98.0 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 11194.4 SECONDS ( 186.6 MIN) CPU UTILIZATION: STEP = 100.65%, TOTAL = 52.53% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.167953783 -265.167953783 0.000138 4.697E-08 1 0.0000 2 -265.167953840 -0.000000058 0.000046 1.814E-08 1 0.0000 3 -265.167953856 -0.000000016 0.000020 2.313E-08 1 0.0000 4 -265.167953863 -0.000000007 0.000019 4.047E-09 1 0.0000 5 -265.167953865 -0.000000002 0.000012 4.962E-09 1 0.0000 6 -265.167953866 -0.000000001 0.000006 7.645E-09 1 0.0000 7 -265.167953866 0.000000000 0.000002 6.530E-10 1 0.0000 8 -265.167953866 0.000000000 0.000001 2.950E-10 1 0.0000 9 -265.167953866 0.000000000 0.000001 1.157E-11 1 0.0000 10 -265.167953866 0.000000000 0.000000 1.141E-12 1 0.0000 11 -265.167953866 0.000000000 0.000000 3.416E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1679538663 AFTER 11 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 12.14 , TOTAL = 5892.8 SECONDS ( 98.2 MIN) WALL CLOCK TIME: STEP = 21.24 , TOTAL = 11215.7 SECONDS ( 186.9 MIN) CPU UTILIZATION: STEP = 57.15%, TOTAL = 52.54% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.29 , TOTAL = 5893.0 SECONDS ( 98.2 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 11216.0 SECONDS ( 186.9 MIN) CPU UTILIZATION: STEP = 100.51%, TOTAL = 52.54% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.31 , TOTAL = 5893.3 SECONDS ( 98.2 MIN) WALL CLOCK TIME: STEP = 0.31 , TOTAL = 11216.3 SECONDS ( 186.9 MIN) CPU UTILIZATION: STEP = 101.61%, TOTAL = 52.54% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.167888529 -265.167888529 0.000014 6.516E-09 1 0.0000 2 -265.167888531 -0.000000002 0.000007 3.142E-09 1 0.0000 3 -265.167888531 0.000000000 0.000004 1.989E-09 1 0.0000 4 -265.167888531 0.000000000 0.000004 1.997E-09 1 0.0000 5 -265.167888532 0.000000000 0.000002 2.769E-10 1 0.0000 6 -265.167888532 0.000000000 0.000001 1.778E-11 1 0.0000 7 -265.167888532 0.000000000 0.000000 4.399E-12 1 0.0000 8 -265.167888532 0.000000000 0.000000 5.673E-13 1 0.0000 9 -265.167888532 0.000000000 0.000000 1.657E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1678885316 AFTER 9 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 10.87 , TOTAL = 5904.2 SECONDS ( 98.4 MIN) WALL CLOCK TIME: STEP = 17.86 , TOTAL = 11234.1 SECONDS ( 187.2 MIN) CPU UTILIZATION: STEP = 60.86%, TOTAL = 52.56% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.17 , TOTAL = 5904.4 SECONDS ( 98.4 MIN) WALL CLOCK TIME: STEP = 0.34 , TOTAL = 11234.5 SECONDS ( 187.2 MIN) CPU UTILIZATION: STEP = 49.32%, TOTAL = 52.56% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.14 , TOTAL = 5904.5 SECONDS ( 98.4 MIN) WALL CLOCK TIME: STEP = 0.26 , TOTAL = 11234.7 SECONDS ( 187.2 MIN) CPU UTILIZATION: STEP = 54.67%, TOTAL = 52.56% Norm(a2) = 0.2449124944 Norm(b2) = 0.1531689931 Norm(a1) = 0.2580956186 Norm(b1) = 0.1430834559 Alpha(a2,b2) = 0.9422315977 Alpha(a1,b1) = 0.7938091999 Alpha(a1,a2) = 0.9614893937 Alpha(b1,b2) = 0.7531785268 Alpha(a1,b2) = 0.9605700814 Alpha(a2,b1) = 0.9209414577 Lambda 1 = 1.5299257556 Lambda 2 = 2.5604100440 Lambda sc = 3.4473605527 Lambda = 1.5299257556 DELTA ENERGY IS 0.001347391944 NSERCH= 97 ENERGY= -265.2535592 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 HYDROGEN 1.0 0.0056368 0.0039560 0.0000000 2 OXYGEN 8.0 0.0255111 0.0166575 0.0000000 3 CARBON 6.0 -0.0496767 -0.0294401 0.0000000 4 CARBON 6.0 0.0660700 0.0332618 0.0000000 5 CARBON 6.0 -0.0075933 0.0042153 0.0000000 6 OXYGEN 8.0 -0.0031075 -0.0410105 0.0000000 7 HYDROGEN 1.0 -0.0015511 -0.0079513 0.0000000 8 HYDROGEN 1.0 -0.0172935 0.0156800 0.0000000 9 HYDROGEN 1.0 -0.0179956 0.0046313 0.0000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 SYM.CRD. 2.2484518 -0.0123236 2 SYM.CRD. -0.1140175 0.0178483 3 SYM.CRD. 0.3489024 0.0078386 4 SYM.CRD. -0.2786508 0.0261376 5 SYM.CRD. -3.4081903 0.0139469 6 SYM.CRD. -1.4669780 0.0427328 7 SYM.CRD. 0.0000000 0.0000000 8 SYM.CRD. 0.0000000 0.0000000 9 SYM.CRD. -0.6260211 -0.0226531 10 SYM.CRD. 0.2439627 -0.0071197 11 SYM.CRD. 0.0000000 0.0000000 12 SYM.CRD. -0.7541235 -0.0208040 13 SYM.CRD. -0.0867144 -0.0117606 14 SYM.CRD. 0.2737304 -0.0232380 15 SYM.CRD. -0.0035618 -0.0007226 16 SYM.CRD. -0.0169564 -0.0257048 17 SYM.CRD. 0.2045473 0.0340981 18 SYM.CRD. 0.0000000 0.0000000 19 SYM.CRD. 0.6751299 0.0147206 20 SYM.CRD. 0.0000000 0.0000000 21 SYM.CRD. 0.0000000 0.0000000 MAXIMUM GRADIENT = 0.0427328 RMS GRADIENT = 0.0181938 HESSIAN UPDATED USING THE BFGS FORMULA RADIUS OF STEP TAKEN= 0.07350 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00013022 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 5 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 6 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 7 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 8 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 9 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 10 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 11 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 12 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 13 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 14 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 15 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 16 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 17 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 18 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 19 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 20 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 21 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 22 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 23 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 24 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 25 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 26 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 27 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 28 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 29 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 30 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 31 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 32 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 33 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 34 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 35 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 36 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 37 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 38 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 39 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 40 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 41 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 42 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 43 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 44 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 45 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 46 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 47 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00998395 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.17817962 TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.89 , TOTAL = 5905.4 SECONDS ( 98.4 MIN) WALL CLOCK TIME: STEP = 1.78 , TOTAL = 11236.5 SECONDS ( 187.3 MIN) CPU UTILIZATION: STEP = 50.02%, TOTAL = 52.56% NSERCH= 98 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -1.3361160196 0.6344098482 0.0000000000 OXYGEN 8.0 0.3366897894 -0.5957912522 0.0000000000 CARBON 6.0 1.0263721560 -1.6776085759 0.0000000000 CARBON 6.0 0.3129635949 -2.7446170120 0.0000000000 CARBON 6.0 -1.5107867643 -1.2546986768 0.0000000000 OXYGEN 8.0 -2.0240812841 -0.0257433374 0.0000000000 HYDROGEN 1.0 2.1006977249 -1.6474561935 0.0000000000 HYDROGEN 1.0 -2.4048269716 -1.8909264713 0.0000000000 HYDROGEN 1.0 0.1968688192 -3.8026446050 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -1.3361160196 0.6344098482 0.0000000000 OXYGEN 8.0 0.3366897894 -0.5957912522 0.0000000000 CARBON 6.0 1.0263721560 -1.6776085759 0.0000000000 CARBON 6.0 0.3129635949 -2.7446170120 0.0000000000 CARBON 6.0 -1.5107867643 -1.2546986768 0.0000000000 OXYGEN 8.0 -2.0240812841 -0.0257433374 0.0000000000 HYDROGEN 1.0 2.1006977249 -1.6474561935 0.0000000000 HYDROGEN 1.0 -2.4048269716 -1.8909264713 0.0000000000 HYDROGEN 1.0 0.1968688192 -3.8026446050 0.0000000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 1 2 3.9239349 2.0764571 2 STRETCH 1 6 1.8017905 0.9534665 3 STRETCH 2 3 2.4244459 1.2829616 4 STRETCH 3 4 2.4255270 1.2835337 5 STRETCH 3 7 2.0309804 1.0747486 6 STRETCH 4 5 4.4502634 2.3549781 7 STRETCH 4 9 2.0113826 1.0643779 8 STRETCH 5 6 2.5168160 1.3318418 9 STRETCH 5 8 2.0736191 1.0973120 10 BEND 1 2 3 2.7724487 158.8496093 11 BEND 1 6 5 1.9399237 111.1494379 12 BEND 2 1 6 1.7427228 99.8506595 13 BEND 2 3 4 1.9846951 113.7146556 14 BEND 2 3 7 2.1102906 120.9107472 15 BEND 3 4 5 1.4751476 84.5197290 16 BEND 3 4 9 2.6615388 152.4949377 17 BEND 4 3 7 2.1881995 125.3745973 18 BEND 4 5 6 2.6514328 151.9159087 19 BEND 4 5 8 1.8381094 105.3159131 20 BEND 5 4 9 2.1464990 122.9853332 21 BEND 6 5 8 1.7936431 102.7681782 22 TORSION 1 2 3 4 0.0000000 0.0000012 23 TORSION 1 6 5 4 0.0000000 0.0000000 24 TORSION 2 1 6 5 0.0000000 0.0000000 25 TORSION 2 3 4 5 0.0000000 0.0000000 26 TORSION 3 2 1 6 0.0000000 0.0000000 27 TORSION 3 4 5 6 0.0000000 0.0000000 28 TORSION 7 3 4 9 0.0000000 0.0000000 29 TORSION 8 5 4 9 0.0000000 0.0000000 30 PLA.BEND 1 2 3 7 0.0000000 0.0000000 31 PLA.BEND 1 6 5 8 0.0000000 0.0000000 32 PLA.BEND 2 3 4 9 0.0000000 0.0000000 33 PLA.BEND 3 4 5 8 0.0000000 0.0000000 34 PLA.BEND 5 4 3 7 0.0000000 0.0000000 35 PLA.BEND 6 5 4 9 0.0000000 0.0000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ HYDROGEN OXYGEN CARBON CARBON 1 HYDROGEN 0.0000000 2.0764571 * 3.3055680 3.7599583 2 OXYGEN 2.0764571 * 0.0000000 1.2829616 * 2.1489567 * 3 CARBON 3.3055680 1.2829616 * 0.0000000 1.2835337 * 4 CARBON 3.7599583 2.1489567 * 1.2835337 * 0.0000000 5 CARBON 1.8971665 * 1.9614608 * 2.5721641 * 2.3549781 * 6 OXYGEN 0.9534665 * 2.4286199 * 3.4689948 3.5852549 7 HYDROGEN 4.1253608 2.0537096 * 1.0747486 * 2.0975593 * 8 HYDROGEN 2.7421646 * 3.0320438 3.4378237 2.8487143 * 9 HYDROGEN 4.6944110 3.2099000 2.2811957 * 1.0643779 * CARBON OXYGEN HYDROGEN HYDROGEN 1 HYDROGEN 1.8971665 * 0.9534665 * 4.1253608 2.7421646 * 2 OXYGEN 1.9614608 * 2.4286199 * 2.0537096 * 3.0320438 3 CARBON 2.5721641 * 3.4689948 1.0747486 * 3.4378237 4 CARBON 2.3549781 * 3.5852549 2.0975593 * 2.8487143 * 5 CARBON 0.0000000 1.3318418 * 3.6327784 1.0973120 * 6 OXYGEN 1.3318418 * 0.0000000 4.4321275 1.9036479 * 7 HYDROGEN 3.6327784 4.4321275 0.0000000 4.5120982 8 HYDROGEN 1.0973120 * 1.9036479 * 4.5120982 0.0000000 9 HYDROGEN 3.0672652 4.3815069 2.8756567 * 3.2285426 HYDROGEN 1 HYDROGEN 4.6944110 2 OXYGEN 3.2099000 3 CARBON 2.2811957 * 4 CARBON 1.0643779 * 5 CARBON 3.0672652 6 OXYGEN 4.3815069 7 HYDROGEN 2.8756567 * 8 HYDROGEN 3.2285426 9 HYDROGEN 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.11 , TOTAL = 5905.5 SECONDS ( 98.4 MIN) WALL CLOCK TIME: STEP = 0.21 , TOTAL = 11236.7 SECONDS ( 187.3 MIN) CPU UTILIZATION: STEP = 52.70%, TOTAL = 52.56% CONDITION NUMBER OF OVERLAP MATRIX IS: 3.20910238E+00 ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.24 , TOTAL = 5905.8 SECONDS ( 98.4 MIN) WALL CLOCK TIME: STEP = 0.49 , TOTAL = 11237.2 SECONDS ( 187.3 MIN) CPU UTILIZATION: STEP = 48.79%, TOTAL = 52.56% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.169585625 -265.169585625 0.005289 3.606E-05 1 0.0000 2 -265.169693365 -0.000107741 0.001291 1.813E-05 1 0.0000 3 -265.169709951 -0.000016586 0.000679 9.184E-06 1 0.0000 4 -265.169714934 -0.000004983 0.000707 1.713E-05 1 0.0000 5 -265.169719085 -0.000004151 0.000313 9.713E-06 1 0.0000 6 -265.169720412 -0.000001327 0.000131 1.356E-06 1 0.0000 7 -265.169720599 -0.000000187 0.000046 2.758E-07 1 0.0000 8 -265.169720630 -0.000000031 0.000024 6.951E-08 1 0.0000 9 -265.169720633 -0.000000003 0.000005 4.556E-08 1 0.0000 10 -265.169720633 -0.000000001 0.000002 2.406E-08 1 0.0000 11 -265.169720634 0.000000000 0.000001 4.106E-09 1 0.0000 12 -265.169720634 0.000000000 0.000000 6.530E-10 1 0.0000 13 -265.169720634 0.000000000 0.000000 1.849E-11 1 0.0000 14 -265.169720634 0.000000000 0.000000 1.103E-12 1 0.0000 15 -265.169720634 0.000000000 0.000000 9.976E-14 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1697206335 AFTER 15 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 16.08 , TOTAL = 5921.8 SECONDS ( 98.7 MIN) WALL CLOCK TIME: STEP = 30.03 , TOTAL = 11267.2 SECONDS ( 187.8 MIN) CPU UTILIZATION: STEP = 53.55%, TOTAL = 52.56% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.15 , TOTAL = 5922.0 SECONDS ( 98.7 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 11267.5 SECONDS ( 187.8 MIN) CPU UTILIZATION: STEP = 52.00%, TOTAL = 52.56% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.15 , TOTAL = 5922.1 SECONDS ( 98.7 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 11267.8 SECONDS ( 187.8 MIN) CPU UTILIZATION: STEP = 52.25%, TOTAL = 52.56% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.169786593 -265.169786593 0.000061 1.451E-08 1 0.0000 2 -265.169786605 -0.000000012 0.000021 5.307E-09 1 0.0000 3 -265.169786608 -0.000000003 0.000008 4.509E-09 1 0.0000 4 -265.169786609 -0.000000001 0.000007 5.360E-10 1 0.0000 5 -265.169786610 0.000000000 0.000004 5.004E-10 1 0.0000 6 -265.169786610 0.000000000 0.000002 1.093E-09 1 0.0000 7 -265.169786610 0.000000000 0.000001 1.299E-10 1 0.0000 8 -265.169786610 0.000000000 0.000000 7.179E-11 1 0.0000 9 -265.169786610 0.000000000 0.000000 3.006E-12 1 0.0000 10 -265.169786610 0.000000000 0.000000 2.761E-13 1 0.0000 11 -265.169786610 0.000000000 0.000000 8.061E-14 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1697866098 AFTER 11 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 11.58 , TOTAL = 5933.7 SECONDS ( 98.9 MIN) WALL CLOCK TIME: STEP = 22.22 , TOTAL = 11290.0 SECONDS ( 188.2 MIN) CPU UTILIZATION: STEP = 52.12%, TOTAL = 52.56% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.10 , TOTAL = 5933.8 SECONDS ( 98.9 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 11290.3 SECONDS ( 188.2 MIN) CPU UTILIZATION: STEP = 34.65%, TOTAL = 52.56% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.11 , TOTAL = 5933.9 SECONDS ( 98.9 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 11290.6 SECONDS ( 188.2 MIN) CPU UTILIZATION: STEP = 38.18%, TOTAL = 52.56% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.169852505 -265.169852505 0.000065 1.545E-08 1 0.0000 2 -265.169852519 -0.000000014 0.000021 6.173E-09 1 0.0000 3 -265.169852522 -0.000000004 0.000009 6.014E-09 1 0.0000 4 -265.169852524 -0.000000001 0.000008 7.234E-10 1 0.0000 5 -265.169852524 0.000000000 0.000005 7.759E-10 1 0.0000 6 -265.169852524 0.000000000 0.000003 1.663E-09 1 0.0000 7 -265.169852524 0.000000000 0.000001 1.523E-10 1 0.0000 8 -265.169852524 0.000000000 0.000001 8.460E-11 1 0.0000 9 -265.169852524 0.000000000 0.000000 3.407E-12 1 0.0000 10 -265.169852524 0.000000000 0.000000 3.036E-13 1 0.0000 11 -265.169852524 0.000000000 0.000000 1.016E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1698525244 AFTER 11 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 11.71 , TOTAL = 5945.6 SECONDS ( 99.1 MIN) WALL CLOCK TIME: STEP = 23.30 , TOTAL = 11313.9 SECONDS ( 188.6 MIN) CPU UTILIZATION: STEP = 50.27%, TOTAL = 52.55% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.10 , TOTAL = 5945.8 SECONDS ( 99.1 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 11314.2 SECONDS ( 188.6 MIN) CPU UTILIZATION: STEP = 34.92%, TOTAL = 52.55% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.11 , TOTAL = 5945.9 SECONDS ( 99.1 MIN) WALL CLOCK TIME: STEP = 0.32 , TOTAL = 11314.5 SECONDS ( 188.6 MIN) CPU UTILIZATION: STEP = 34.36%, TOTAL = 52.55% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.169655764 -265.169655764 0.000139 4.746E-08 1 0.0000 2 -265.169655822 -0.000000057 0.000047 1.736E-08 1 0.0000 3 -265.169655838 -0.000000016 0.000020 2.109E-08 1 0.0000 4 -265.169655844 -0.000000006 0.000019 3.956E-09 1 0.0000 5 -265.169655846 -0.000000001 0.000012 4.491E-09 1 0.0000 6 -265.169655847 -0.000000001 0.000006 7.289E-09 1 0.0000 7 -265.169655847 0.000000000 0.000002 6.572E-10 1 0.0000 8 -265.169655847 0.000000000 0.000001 2.994E-10 1 0.0000 9 -265.169655847 0.000000000 0.000001 1.327E-11 1 0.0000 10 -265.169655847 0.000000000 0.000000 1.426E-12 1 0.0000 11 -265.169655847 0.000000000 0.000000 3.895E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1696558471 AFTER 11 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 11.22 , TOTAL = 5957.1 SECONDS ( 99.3 MIN) WALL CLOCK TIME: STEP = 23.68 , TOTAL = 11338.2 SECONDS ( 189.0 MIN) CPU UTILIZATION: STEP = 47.39%, TOTAL = 52.54% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.37 , TOTAL = 5957.4 SECONDS ( 99.3 MIN) WALL CLOCK TIME: STEP = 0.37 , TOTAL = 11338.5 SECONDS ( 189.0 MIN) CPU UTILIZATION: STEP = 100.40%, TOTAL = 52.54% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.31 , TOTAL = 5957.8 SECONDS ( 99.3 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 11338.8 SECONDS ( 189.0 MIN) CPU UTILIZATION: STEP = 105.40%, TOTAL = 52.54% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.169590966 -265.169590966 0.000012 6.336E-09 1 0.0000 2 -265.169590967 -0.000000002 0.000006 3.157E-09 1 0.0000 3 -265.169590967 0.000000000 0.000004 1.388E-09 1 0.0000 4 -265.169590968 0.000000000 0.000004 1.648E-09 1 0.0000 5 -265.169590968 0.000000000 0.000001 2.438E-10 1 0.0000 6 -265.169590968 0.000000000 0.000001 1.306E-11 1 0.0000 7 -265.169590968 0.000000000 0.000000 5.851E-12 1 0.0000 8 -265.169590968 0.000000000 0.000000 8.605E-13 1 0.0000 9 -265.169590968 0.000000000 0.000000 2.210E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1695909678 AFTER 9 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 10.50 , TOTAL = 5968.3 SECONDS ( 99.5 MIN) WALL CLOCK TIME: STEP = 19.04 , TOTAL = 11357.9 SECONDS ( 189.3 MIN) CPU UTILIZATION: STEP = 55.14%, TOTAL = 52.55% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.35 , TOTAL = 5968.6 SECONDS ( 99.5 MIN) WALL CLOCK TIME: STEP = 0.36 , TOTAL = 11358.2 SECONDS ( 189.3 MIN) CPU UTILIZATION: STEP = 98.16%, TOTAL = 52.55% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.35 , TOTAL = 5969.0 SECONDS ( 99.5 MIN) WALL CLOCK TIME: STEP = 0.34 , TOTAL = 11358.6 SECONDS ( 189.3 MIN) CPU UTILIZATION: STEP = 104.14%, TOTAL = 52.55% Norm(a2) = 0.2392824473 Norm(b2) = 0.1532508709 Norm(a1) = 0.2449124944 Norm(b1) = 0.1531689931 Alpha(a2,b2) = 0.9285696212 Alpha(a1,b1) = 0.9422315977 Alpha(a1,a2) = 0.9988348160 Alpha(b1,b2) = 0.9953463542 Alpha(a1,b2) = 0.9360955177 Alpha(a2,b1) = 0.9318231651 Lambda 1 = 1.4617993924 Lambda 2 = 2.7982638442 Lambda sc = 2.9683683675 Lambda = 2.9683683675 DELTA ENERGY IS 0.001692264057 NSERCH= 98 ENERGY= -265.2518636 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 HYDROGEN 1.0 0.0205720 0.0005397 0.0000000 2 OXYGEN 8.0 0.1108935 0.1016007 0.0000000 3 CARBON 6.0 -0.0909772 0.0149004 0.0000000 4 CARBON 6.0 0.0249618 0.0123607 0.0000000 5 CARBON 6.0 -0.0139226 -0.0386229 0.0000000 6 OXYGEN 8.0 0.0153281 -0.1049716 0.0000000 7 HYDROGEN 1.0 -0.0026797 -0.0164802 0.0000000 8 HYDROGEN 1.0 -0.0365855 0.0262170 0.0000000 9 HYDROGEN 1.0 -0.0275903 0.0044561 0.0000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 SYM.CRD. 2.2463349 -0.0098550 2 SYM.CRD. -0.1197798 -0.0124270 3 SYM.CRD. 0.3478338 -0.0032815 4 SYM.CRD. -0.2803147 0.1768412 5 SYM.CRD. -3.3962223 0.0218528 6 SYM.CRD. -1.4764988 0.1203221 7 SYM.CRD. 0.0000000 0.0000000 8 SYM.CRD. 0.0000000 0.0000000 9 SYM.CRD. -0.6271762 -0.1161870 10 SYM.CRD. 0.2253320 -0.0115441 11 SYM.CRD. 0.0000000 0.0000000 12 SYM.CRD. -0.7394901 0.0360235 13 SYM.CRD. -0.0717238 0.0120347 14 SYM.CRD. 0.2621567 0.0044045 15 SYM.CRD. -0.0146114 0.0198209 16 SYM.CRD. -0.0264802 -0.0558508 17 SYM.CRD. 0.1982875 0.0275614 18 SYM.CRD. 0.0000000 0.0000000 19 SYM.CRD. 0.6671294 0.0098697 20 SYM.CRD. 0.0000000 0.0000000 21 SYM.CRD. 0.0000000 0.0000000 MAXIMUM GRADIENT = 0.1768412 RMS GRADIENT = 0.0560416 HESSIAN UPDATED USING THE BFGS FORMULA RADIUS OF STEP TAKEN= 0.10958 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00044745 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000008 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 5 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 6 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 7 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 8 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 9 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 10 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 11 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 12 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 13 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 14 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 15 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 16 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 17 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 18 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 19 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 20 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 21 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 22 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 23 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 24 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 25 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 26 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 27 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 28 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 29 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 30 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 31 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 32 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 33 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 34 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 35 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 36 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 37 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 38 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 39 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 40 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 41 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 42 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 43 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.01788918 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.27494582 TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 1.93 , TOTAL = 5970.9 SECONDS ( 99.5 MIN) WALL CLOCK TIME: STEP = 1.93 , TOTAL = 11360.5 SECONDS ( 189.3 MIN) CPU UTILIZATION: STEP = 99.87%, TOTAL = 52.56% NSERCH= 99 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -1.3313861830 0.6079553900 0.0000000000 OXYGEN 8.0 0.3494040979 -0.5950286245 0.0000000000 CARBON 6.0 1.0525610370 -1.6842180091 0.0000000000 CARBON 6.0 0.3209090112 -2.7536761994 0.0000000000 CARBON 6.0 -1.5364142143 -1.2500538779 0.0000000000 OXYGEN 8.0 -2.0445896885 -0.0144053246 0.0000000000 HYDROGEN 1.0 2.1288280873 -1.6665815812 0.0000000000 HYDROGEN 1.0 -2.4286517134 -1.8929428959 0.0000000000 HYDROGEN 1.0 0.2102417122 -3.8158354713 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -1.3313861830 0.6079553900 0.0000000000 OXYGEN 8.0 0.3494040979 -0.5950286245 0.0000000000 CARBON 6.0 1.0525610370 -1.6842180091 0.0000000000 CARBON 6.0 0.3209090112 -2.7536761994 0.0000000000 CARBON 6.0 -1.5364142143 -1.2500538779 0.0000000000 OXYGEN 8.0 -2.0445896885 -0.0144053246 0.0000000000 HYDROGEN 1.0 2.1288280873 -1.6665815812 0.0000000000 HYDROGEN 1.0 -2.4286517134 -1.8929428959 0.0000000000 HYDROGEN 1.0 0.2102417122 -3.8158354713 0.0000000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 1 2 3.9059436 2.0669365 2 STRETCH 1 6 1.7887553 0.9465686 3 STRETCH 2 3 2.4499211 1.2964425 4 STRETCH 3 4 2.4486762 1.2957837 5 STRETCH 3 7 2.0341229 1.0764115 6 STRETCH 4 5 4.5158242 2.3896715 7 STRETCH 4 9 2.0180553 1.0679090 8 STRETCH 5 6 2.5247967 1.3360650 9 STRETCH 5 8 2.0781780 1.0997245 10 BEND 1 2 3 2.7652588 158.4376605 11 BEND 1 6 5 1.8981035 108.7533222 12 BEND 2 1 6 1.8029061 103.2989127 13 BEND 2 3 4 1.9683345 112.7772609 14 BEND 2 3 7 2.1276716 121.9066032 15 BEND 3 4 5 1.4902484 85.3849424 16 BEND 3 4 9 2.6454113 151.5709018 17 BEND 4 3 7 2.1871792 125.3161359 18 BEND 4 5 6 2.6415192 151.3479012 19 BEND 4 5 8 1.8366712 105.2335109 20 BEND 5 4 9 2.1475256 123.0441558 21 BEND 6 5 8 1.8049949 103.4185879 22 TORSION 1 2 3 4 0.0000000 0.0000000 23 TORSION 1 6 5 4 0.0000000 0.0000000 24 TORSION 2 1 6 5 0.0000000 0.0000000 25 TORSION 2 3 4 5 0.0000000 0.0000000 26 TORSION 3 2 1 6 0.0000000 0.0000000 27 TORSION 3 4 5 6 0.0000000 0.0000000 28 TORSION 7 3 4 9 0.0000000 0.0000000 29 TORSION 8 5 4 9 0.0000000 0.0000000 30 PLA.BEND 1 2 3 7 0.0000000 0.0000000 31 PLA.BEND 1 6 5 8 0.0000000 0.0000000 32 PLA.BEND 2 3 4 9 0.0000000 0.0000000 33 PLA.BEND 3 4 5 8 0.0000000 0.0000000 34 PLA.BEND 5 4 3 7 0.0000000 0.0000000 35 PLA.BEND 6 5 4 9 0.0000000 0.0000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ HYDROGEN OXYGEN CARBON CARBON 1 HYDROGEN 0.0000000 2.0669365 * 3.3071533 3.7457504 2 OXYGEN 2.0669365 * 0.0000000 1.2964425 * 2.1588356 * 3 CARBON 3.3071533 1.2964425 * 0.0000000 1.2957837 * 4 CARBON 3.7457504 2.1588356 * 1.2957837 * 0.0000000 5 CARBON 1.8692873 * 1.9963388 * 2.6251269 * 2.3896715 * 6 OXYGEN 0.9465686 * 2.4633980 * 3.5186101 3.6192802 7 HYDROGEN 4.1408455 2.0771556 * 1.0764115 * 2.1095843 * 8 HYDROGEN 2.7310225 * 3.0662967 3.4874645 2.8811362 * 9 HYDROGEN 4.6847137 3.2238119 2.2920067 * 1.0679090 * CARBON OXYGEN HYDROGEN HYDROGEN 1 HYDROGEN 1.8692873 * 0.9465686 * 4.1408455 2.7310225 * 2 OXYGEN 1.9963388 * 2.4633980 * 2.0771556 * 3.0662967 3 CARBON 2.6251269 * 3.5186101 1.0764115 * 3.4874645 4 CARBON 2.3896715 * 3.6192802 2.1095843 * 2.8811362 * 5 CARBON 0.0000000 1.3360650 * 3.6888340 1.0997245 * 6 OXYGEN 1.3360650 * 0.0000000 4.4885524 1.9173959 * 7 HYDROGEN 3.6888340 4.4885524 0.0000000 4.5630978 8 HYDROGEN 1.0997245 * 1.9173959 * 4.5630978 0.0000000 9 HYDROGEN 3.1038753 4.4198570 2.8810182 * 3.2651607 HYDROGEN 1 HYDROGEN 4.6847137 2 OXYGEN 3.2238119 3 CARBON 2.2920067 * 4 CARBON 1.0679090 * 5 CARBON 3.1038753 6 OXYGEN 4.4198570 7 HYDROGEN 2.8810182 * 8 HYDROGEN 3.2651607 9 HYDROGEN 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.21 , TOTAL = 5971.1 SECONDS ( 99.5 MIN) WALL CLOCK TIME: STEP = 0.22 , TOTAL = 11360.7 SECONDS ( 189.3 MIN) CPU UTILIZATION: STEP = 94.77%, TOTAL = 52.56% CONDITION NUMBER OF OVERLAP MATRIX IS: 3.17091999E+00 ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.56 , TOTAL = 5971.7 SECONDS ( 99.5 MIN) WALL CLOCK TIME: STEP = 0.55 , TOTAL = 11361.3 SECONDS ( 189.4 MIN) CPU UTILIZATION: STEP = 101.11%, TOTAL = 52.56% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.168367667 -265.168367667 0.007951 1.648E-04 1 0.0000 2 -265.168888908 -0.000521241 0.002777 6.615E-05 1 0.0000 3 -265.168953876 -0.000064968 0.001908 2.174E-05 1 0.0000 4 -265.168967705 -0.000013830 0.000947 7.365E-05 1 0.0000 5 -265.168979542 -0.000011836 0.000383 2.910E-05 1 0.0000 6 -265.168983164 -0.000003623 0.000346 8.149E-06 1 0.0000 7 -265.168984230 -0.000001066 0.000115 9.758E-07 1 0.0000 8 -265.168984412 -0.000000182 0.000071 1.347E-07 1 0.0000 9 -265.168984441 -0.000000029 0.000020 1.870E-08 1 0.0000 10 -265.168984446 -0.000000005 0.000007 3.852E-09 1 0.0000 11 -265.168984447 -0.000000001 0.000002 2.727E-10 1 0.0000 12 -265.168984447 0.000000000 0.000001 3.809E-11 1 0.0000 13 -265.168984447 0.000000000 0.000000 3.718E-12 1 0.0000 14 -265.168984447 0.000000000 0.000000 1.356E-12 1 0.0000 15 -265.168984447 0.000000000 0.000000 2.204E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1689844468 AFTER 15 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 16.60 , TOTAL = 5988.3 SECONDS ( 99.8 MIN) WALL CLOCK TIME: STEP = 29.31 , TOTAL = 11390.6 SECONDS ( 189.8 MIN) CPU UTILIZATION: STEP = 56.64%, TOTAL = 52.57% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.34 , TOTAL = 5988.6 SECONDS ( 99.8 MIN) WALL CLOCK TIME: STEP = 0.35 , TOTAL = 11390.9 SECONDS ( 189.8 MIN) CPU UTILIZATION: STEP = 97.59%, TOTAL = 52.57% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.31 , TOTAL = 5988.9 SECONDS ( 99.8 MIN) WALL CLOCK TIME: STEP = 0.30 , TOTAL = 11391.2 SECONDS ( 189.9 MIN) CPU UTILIZATION: STEP = 101.96%, TOTAL = 52.57% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.169048857 -265.169048857 0.000025 5.827E-09 1 0.0000 2 -265.169048860 -0.000000003 0.000011 1.012E-09 1 0.0000 3 -265.169048861 -0.000000001 0.000005 2.451E-10 1 0.0000 4 -265.169048861 0.000000000 0.000003 1.772E-10 1 0.0000 5 -265.169048861 0.000000000 0.000002 6.103E-10 1 0.0000 6 -265.169048861 0.000000000 0.000001 5.394E-11 1 0.0000 7 -265.169048861 0.000000000 0.000000 1.082E-11 1 0.0000 8 -265.169048861 0.000000000 0.000000 2.111E-12 1 0.0000 9 -265.169048861 0.000000000 0.000000 3.167E-13 1 0.0000 10 -265.169048861 0.000000000 0.000000 9.469E-14 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1690488608 AFTER 10 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 11.53 , TOTAL = 6000.4 SECONDS ( 100.0 MIN) WALL CLOCK TIME: STEP = 20.65 , TOTAL = 11411.9 SECONDS ( 190.2 MIN) CPU UTILIZATION: STEP = 55.84%, TOTAL = 52.58% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.35 , TOTAL = 6000.8 SECONDS ( 100.0 MIN) WALL CLOCK TIME: STEP = 0.35 , TOTAL = 11412.2 SECONDS ( 190.2 MIN) CPU UTILIZATION: STEP = 100.47%, TOTAL = 52.58% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.30 , TOTAL = 6001.1 SECONDS ( 100.0 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 11412.5 SECONDS ( 190.2 MIN) CPU UTILIZATION: STEP = 105.22%, TOTAL = 52.58% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.169113182 -265.169113182 0.000025 5.820E-09 1 0.0000 2 -265.169113186 -0.000000003 0.000011 9.693E-10 1 0.0000 3 -265.169113186 -0.000000001 0.000006 2.520E-10 1 0.0000 4 -265.169113186 0.000000000 0.000004 2.286E-10 1 0.0000 5 -265.169113187 0.000000000 0.000002 7.198E-10 1 0.0000 6 -265.169113187 0.000000000 0.000001 5.070E-11 1 0.0000 7 -265.169113187 0.000000000 0.000000 1.547E-11 1 0.0000 8 -265.169113187 0.000000000 0.000000 1.462E-12 1 0.0000 9 -265.169113187 0.000000000 0.000000 3.616E-13 1 0.0000 10 -265.169113187 0.000000000 0.000000 1.708E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1691131866 AFTER 10 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 10.90 , TOTAL = 6012.0 SECONDS ( 100.2 MIN) WALL CLOCK TIME: STEP = 19.06 , TOTAL = 11431.6 SECONDS ( 190.5 MIN) CPU UTILIZATION: STEP = 57.17%, TOTAL = 52.59% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.29 , TOTAL = 6012.3 SECONDS ( 100.2 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 11431.9 SECONDS ( 190.5 MIN) CPU UTILIZATION: STEP = 100.53%, TOTAL = 52.59% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.29 , TOTAL = 6012.6 SECONDS ( 100.2 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 11432.2 SECONDS ( 190.5 MIN) CPU UTILIZATION: STEP = 101.02%, TOTAL = 52.59% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.168920416 -265.168920416 0.000052 1.349E-08 1 0.0000 2 -265.168920431 -0.000000015 0.000031 5.941E-09 1 0.0000 3 -265.168920435 -0.000000004 0.000009 3.967E-09 1 0.0000 4 -265.168920436 -0.000000001 0.000010 6.644E-10 1 0.0000 5 -265.168920437 0.000000000 0.000005 1.482E-09 1 0.0000 6 -265.168920437 0.000000000 0.000002 6.216E-10 1 0.0000 7 -265.168920437 0.000000000 0.000001 4.995E-10 1 0.0000 8 -265.168920437 0.000000000 0.000000 4.497E-11 1 0.0000 9 -265.168920437 0.000000000 0.000000 6.111E-12 1 0.0000 10 -265.168920437 0.000000000 0.000000 5.030E-13 1 0.0000 11 -265.168920437 0.000000000 0.000000 4.774E-14 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1689204372 AFTER 11 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 11.59 , TOTAL = 6024.2 SECONDS ( 100.4 MIN) WALL CLOCK TIME: STEP = 21.72 , TOTAL = 11453.9 SECONDS ( 190.9 MIN) CPU UTILIZATION: STEP = 53.36%, TOTAL = 52.59% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.16 , TOTAL = 6024.3 SECONDS ( 100.4 MIN) WALL CLOCK TIME: STEP = 0.34 , TOTAL = 11454.2 SECONDS ( 190.9 MIN) CPU UTILIZATION: STEP = 47.38%, TOTAL = 52.59% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.19 , TOTAL = 6024.5 SECONDS ( 100.4 MIN) WALL CLOCK TIME: STEP = 0.34 , TOTAL = 11454.6 SECONDS ( 190.9 MIN) CPU UTILIZATION: STEP = 56.53%, TOTAL = 52.59% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.168856366 -265.168856366 0.000101 2.115E-08 1 0.0000 2 -265.168856394 -0.000000028 0.000020 6.398E-09 1 0.0000 3 -265.168856401 -0.000000007 0.000017 1.278E-08 1 0.0000 4 -265.168856406 -0.000000004 0.000010 2.985E-09 1 0.0000 5 -265.168856407 -0.000000001 0.000006 5.631E-09 1 0.0000 6 -265.168856407 -0.000000001 0.000003 1.453E-09 1 0.0000 7 -265.168856407 0.000000000 0.000002 5.394E-10 1 0.0000 8 -265.168856407 0.000000000 0.000001 7.121E-11 1 0.0000 9 -265.168856407 0.000000000 0.000000 4.342E-12 1 0.0000 10 -265.168856407 0.000000000 0.000000 8.114E-13 1 0.0000 11 -265.168856407 0.000000000 0.000000 1.543E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1688564073 AFTER 11 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 11.01 , TOTAL = 6035.5 SECONDS ( 100.6 MIN) WALL CLOCK TIME: STEP = 20.94 , TOTAL = 11475.5 SECONDS ( 191.3 MIN) CPU UTILIZATION: STEP = 52.58%, TOTAL = 52.59% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.15 , TOTAL = 6035.7 SECONDS ( 100.6 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 11475.8 SECONDS ( 191.3 MIN) CPU UTILIZATION: STEP = 52.14%, TOTAL = 52.59% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.15 , TOTAL = 6035.8 SECONDS ( 100.6 MIN) WALL CLOCK TIME: STEP = 0.28 , TOTAL = 11476.1 SECONDS ( 191.3 MIN) CPU UTILIZATION: STEP = 53.75%, TOTAL = 52.59% Norm(a2) = 0.2527200763 Norm(b2) = 0.1385602170 Norm(a1) = 0.2392824473 Norm(b1) = 0.1532508709 Alpha(a2,b2) = 0.8090332906 Alpha(a1,b1) = 0.9285696212 Alpha(a1,a2) = 0.9513664051 Alpha(b1,b2) = 0.7313471882 Alpha(a1,b2) = 0.9281328811 Alpha(a2,b1) = 0.9598099123 Lambda 1 = 0.8655267916 Lambda 2 = 3.1428556810 Lambda sc = 3.1290245949 Lambda = 3.0000000000 DELTA ENERGY IS 0.000621382332 NSERCH= 99 ENERGY= -265.2527542 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 HYDROGEN 1.0 -0.0318566 0.0010957 0.0000000 2 OXYGEN 8.0 0.0323710 -0.1798802 0.0000000 3 CARBON 6.0 0.0646348 0.1641687 0.0000000 4 CARBON 6.0 -0.1697334 -0.0814350 0.0000000 5 CARBON 6.0 -0.0241806 -0.0350564 0.0000000 6 OXYGEN 8.0 -0.0020601 0.1551236 0.0000000 7 HYDROGEN 1.0 0.0076383 0.0322342 0.0000000 8 HYDROGEN 1.0 0.0750006 -0.0514388 0.0000000 9 HYDROGEN 1.0 0.0481859 -0.0048117 0.0000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 SYM.CRD. 2.2643248 0.0176410 2 SYM.CRD. -0.1080101 -0.0417957 3 SYM.CRD. 0.3730663 0.0410256 4 SYM.CRD. -0.2885901 -0.0607017 5 SYM.CRD. -3.4054671 0.0262263 6 SYM.CRD. -1.4904892 -0.1910942 7 SYM.CRD. 0.0000000 0.0000000 8 SYM.CRD. 0.0000000 0.0000000 9 SYM.CRD. -0.6437823 0.0560307 10 SYM.CRD. 0.1988731 0.0387784 11 SYM.CRD. 0.0000000 0.0000000 12 SYM.CRD. -0.7319950 0.0487049 13 SYM.CRD. -0.0485006 -0.0109776 14 SYM.CRD. 0.2641079 0.0651259 15 SYM.CRD. -0.0306065 0.0725768 16 SYM.CRD. -0.0202802 0.1171744 17 SYM.CRD. 0.2048846 -0.0937558 18 SYM.CRD. 0.0000000 0.0000000 19 SYM.CRD. 0.6681340 -0.0032119 20 SYM.CRD. 0.0000000 0.0000000 21 SYM.CRD. 0.0000000 0.0000000 MAXIMUM GRADIENT = 0.1910942 RMS GRADIENT = 0.0631724 HESSIAN UPDATED USING THE BFGS FORMULA RADIUS OF STEP TAKEN= 0.08416 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00026869 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 5 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 6 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 7 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 8 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 9 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 10 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 11 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 12 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 13 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 14 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 15 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 16 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 17 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 18 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 19 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 20 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 21 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 22 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 23 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 24 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 25 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 26 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 27 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 28 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 29 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 30 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 31 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 32 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 33 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 34 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 35 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 36 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 37 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 38 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 39 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 40 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 41 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 42 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 43 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 44 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 45 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 46 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 47 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 48 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 49 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 50 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 51 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 52 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 53 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 54 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 55 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 56 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 57 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 58 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 59 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 60 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 61 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 62 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 63 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 64 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 65 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 66 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 67 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 68 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 69 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 70 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 71 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 72 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 73 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 74 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 75 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 76 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 77 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 78 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 79 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 80 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 81 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 82 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 83 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 84 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 85 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 86 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 87 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 88 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 89 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 90 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 91 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 92 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 93 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 94 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 95 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 96 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 97 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 98 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.01350663 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.30933318 TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 1.97 , TOTAL = 6037.8 SECONDS ( 100.6 MIN) WALL CLOCK TIME: STEP = 3.95 , TOTAL = 11480.0 SECONDS ( 191.3 MIN) CPU UTILIZATION: STEP = 49.84%, TOTAL = 52.59% NSERCH= 100 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -1.3477572575 0.6246085507 0.0000000000 OXYGEN 8.0 0.3420247818 -0.5992667296 0.0000000000 CARBON 6.0 1.0508504307 -1.6818891055 0.0000000000 CARBON 6.0 0.3122999159 -2.7440806126 0.0000000000 CARBON 6.0 -1.5246252296 -1.2501223868 0.0000000000 OXYGEN 8.0 -2.0365298957 -0.0223212422 0.0000000000 HYDROGEN 1.0 2.1292303234 -1.6612514164 0.0000000000 HYDROGEN 1.0 -2.4281657571 -1.8741379894 0.0000000000 HYDROGEN 1.0 0.1974304352 -3.8048977368 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -1.3477572575 0.6246085507 0.0000000000 OXYGEN 8.0 0.3420247818 -0.5992667296 0.0000000000 CARBON 6.0 1.0508504307 -1.6818891055 0.0000000000 CARBON 6.0 0.3122999159 -2.7440806126 0.0000000000 CARBON 6.0 -1.5246252296 -1.2501223868 0.0000000000 OXYGEN 8.0 -2.0365298957 -0.0223212422 0.0000000000 HYDROGEN 1.0 2.1292303234 -1.6612514164 0.0000000000 HYDROGEN 1.0 -2.4281657571 -1.8741379894 0.0000000000 HYDROGEN 1.0 0.1974304352 -3.8048977368 0.0000000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 1 2 3.9428009 2.0864405 2 STRETCH 1 6 1.7856920 0.9449476 3 STRETCH 2 3 2.4453558 1.2940267 4 STRETCH 3 4 2.4447735 1.2937185 5 STRETCH 3 7 2.0382157 1.0785774 6 STRETCH 4 5 4.4743848 2.3677426 7 STRETCH 4 9 2.0163721 1.0670183 8 STRETCH 5 6 2.5137916 1.3302413 9 STRETCH 5 8 2.0750714 1.0980806 10 BEND 1 2 3 2.7773258 159.1290445 11 BEND 1 6 5 1.9298645 110.5730904 12 BEND 2 1 6 1.7606746 100.8792265 13 BEND 2 3 4 1.9543291 111.9748091 14 BEND 2 3 7 2.1313543 122.1176087 15 BEND 3 4 5 1.4955725 85.6899938 16 BEND 3 4 9 2.6418862 151.3689264 17 BEND 4 3 7 2.1975019 125.9075822 18 BEND 4 5 6 2.6486041 151.7538356 19 BEND 4 5 8 1.8543865 106.2485175 20 BEND 5 4 9 2.1457266 122.9410798 21 BEND 6 5 8 1.7801948 101.9976468 22 TORSION 1 2 3 4 0.0000000 0.0000000 23 TORSION 1 6 5 4 0.0000000 0.0000000 24 TORSION 2 1 6 5 0.0000000 0.0000000 25 TORSION 2 3 4 5 0.0000000 0.0000000 26 TORSION 3 2 1 6 0.0000000 0.0000000 27 TORSION 3 4 5 6 0.0000000 0.0000000 28 TORSION 7 3 4 9 0.0000000 0.0000000 29 TORSION 8 5 4 9 0.0000000 0.0000009 30 PLA.BEND 1 2 3 7 0.0000000 0.0000000 31 PLA.BEND 1 6 5 8 0.0000000 0.0000000 32 PLA.BEND 2 3 4 9 0.0000000 0.0000000 33 PLA.BEND 3 4 5 8 0.0000000 0.0000000 34 PLA.BEND 5 4 3 7 0.0000000 0.0000000 35 PLA.BEND 6 5 4 9 0.0000000 0.0000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ HYDROGEN OXYGEN CARBON CARBON 1 HYDROGEN 0.0000000 2.0864405 * 3.3276494 3.7555102 2 OXYGEN 2.0864405 * 0.0000000 1.2940267 * 2.1450199 * 3 CARBON 3.3276494 1.2940267 * 0.0000000 1.2937185 * 4 CARBON 3.7555102 2.1450199 * 1.2937185 * 0.0000000 5 CARBON 1.8830556 * 1.9768650 * 2.6114167 * 2.3677426 * 6 OXYGEN 0.9449476 * 2.4475270 * 3.5051509 3.5951322 7 HYDROGEN 4.1610814 2.0789216 * 1.0785774 * 2.1151253 * 8 HYDROGEN 2.7223183 * 3.0494676 3.4843239 2.8752308 * 9 HYDROGEN 4.6912824 3.2088904 2.2881196 * 1.0670183 * CARBON OXYGEN HYDROGEN HYDROGEN 1 HYDROGEN 1.8830556 * 0.9449476 * 4.1610814 2.7223183 * 2 OXYGEN 1.9768650 * 2.4475270 * 2.0789216 * 3.0494676 3 CARBON 2.6114167 * 3.5051509 1.0785774 * 3.4843239 4 CARBON 2.3677426 * 3.5951322 2.1151253 * 2.8752308 * 5 CARBON 0.0000000 1.3302413 * 3.6769128 1.0980806 * 6 OXYGEN 1.3302413 * 0.0000000 4.4765668 1.8927768 * 7 HYDROGEN 3.6769128 4.4765668 0.0000000 4.5623656 8 HYDROGEN 1.0980806 * 1.8927768 * 4.5623656 0.0000000 9 HYDROGEN 3.0809662 4.3930017 2.8856664 * 3.2590779 HYDROGEN 1 HYDROGEN 4.6912824 2 OXYGEN 3.2088904 3 CARBON 2.2881196 * 4 CARBON 1.0670183 * 5 CARBON 3.0809662 6 OXYGEN 4.3930017 7 HYDROGEN 2.8856664 * 8 HYDROGEN 3.2590779 9 HYDROGEN 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.10 , TOTAL = 6037.9 SECONDS ( 100.6 MIN) WALL CLOCK TIME: STEP = 0.21 , TOTAL = 11480.2 SECONDS ( 191.3 MIN) CPU UTILIZATION: STEP = 47.79%, TOTAL = 52.59% CONDITION NUMBER OF OVERLAP MATRIX IS: 3.17942389E+00 ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.26 , TOTAL = 6038.1 SECONDS ( 100.6 MIN) WALL CLOCK TIME: STEP = 0.49 , TOTAL = 11480.7 SECONDS ( 191.3 MIN) CPU UTILIZATION: STEP = 52.62%, TOTAL = 52.59% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.169352450 -265.169352450 0.008065 7.295E-05 1 0.0000 2 -265.169602673 -0.000250222 0.001948 2.500E-05 1 0.0000 3 -265.169627855 -0.000025183 0.000740 3.977E-06 1 0.0000 4 -265.169630534 -0.000002679 0.000348 1.728E-06 1 0.0000 5 -265.169631705 -0.000001171 0.000283 5.922E-06 1 0.0000 6 -265.169632539 -0.000000834 0.000177 2.038E-06 1 0.0000 7 -265.169632777 -0.000000237 0.000086 6.928E-07 1 0.0000 8 -265.169632859 -0.000000082 0.000025 7.136E-08 1 0.0000 9 -265.169632867 -0.000000008 0.000009 1.008E-08 1 0.0000 10 -265.169632868 -0.000000001 0.000004 2.323E-09 1 0.0000 11 -265.169632868 0.000000000 0.000001 1.819E-10 1 0.0000 12 -265.169632868 0.000000000 0.000000 2.778E-11 1 0.0000 13 -265.169632868 0.000000000 0.000000 3.653E-12 1 0.0000 14 -265.169632868 0.000000000 0.000000 6.784E-13 1 0.0000 15 -265.169632868 0.000000000 0.000000 1.547E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1696328683 AFTER 15 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 14.52 , TOTAL = 6052.7 SECONDS ( 100.9 MIN) WALL CLOCK TIME: STEP = 29.42 , TOTAL = 11510.1 SECONDS ( 191.8 MIN) CPU UTILIZATION: STEP = 49.36%, TOTAL = 52.59% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.28 , TOTAL = 6052.9 SECONDS ( 100.9 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 11510.4 SECONDS ( 191.8 MIN) CPU UTILIZATION: STEP = 97.28%, TOTAL = 52.59% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.29 , TOTAL = 6053.2 SECONDS ( 100.9 MIN) WALL CLOCK TIME: STEP = 0.28 , TOTAL = 11510.7 SECONDS ( 191.8 MIN) CPU UTILIZATION: STEP = 104.28%, TOTAL = 52.59% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.169696881 -265.169696881 0.000083 1.940E-08 1 0.0000 2 -265.169696902 -0.000000021 0.000024 7.879E-09 1 0.0000 3 -265.169696908 -0.000000006 0.000012 9.275E-09 1 0.0000 4 -265.169696910 -0.000000002 0.000011 1.374E-09 1 0.0000 5 -265.169696911 -0.000000001 0.000007 1.673E-09 1 0.0000 6 -265.169696911 0.000000000 0.000004 3.373E-09 1 0.0000 7 -265.169696911 0.000000000 0.000001 2.364E-10 1 0.0000 8 -265.169696911 0.000000000 0.000001 1.262E-10 1 0.0000 9 -265.169696911 0.000000000 0.000000 4.737E-12 1 0.0000 10 -265.169696911 0.000000000 0.000000 4.434E-13 1 0.0000 11 -265.169696911 0.000000000 0.000000 1.149E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1696969114 AFTER 11 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 10.65 , TOTAL = 6063.9 SECONDS ( 101.1 MIN) WALL CLOCK TIME: STEP = 21.83 , TOTAL = 11532.5 SECONDS ( 192.2 MIN) CPU UTILIZATION: STEP = 48.78%, TOTAL = 52.58% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.09 , TOTAL = 6064.0 SECONDS ( 101.1 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 11532.8 SECONDS ( 192.2 MIN) CPU UTILIZATION: STEP = 31.31%, TOTAL = 52.58% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.12 , TOTAL = 6064.1 SECONDS ( 101.1 MIN) WALL CLOCK TIME: STEP = 0.31 , TOTAL = 11533.1 SECONDS ( 192.2 MIN) CPU UTILIZATION: STEP = 39.33%, TOTAL = 52.58% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.169760894 -265.169760894 0.000101 2.414E-08 1 0.0000 2 -265.169760925 -0.000000030 0.000026 8.787E-09 1 0.0000 3 -265.169760932 -0.000000008 0.000015 1.199E-08 1 0.0000 4 -265.169760936 -0.000000004 0.000013 2.321E-09 1 0.0000 5 -265.169760937 -0.000000001 0.000010 3.142E-09 1 0.0000 6 -265.169760937 -0.000000001 0.000005 4.471E-09 1 0.0000 7 -265.169760938 0.000000000 0.000001 3.492E-10 1 0.0000 8 -265.169760938 0.000000000 0.000001 1.523E-10 1 0.0000 9 -265.169760938 0.000000000 0.000000 6.448E-12 1 0.0000 10 -265.169760938 0.000000000 0.000000 6.671E-13 1 0.0000 11 -265.169760938 0.000000000 0.000000 1.531E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1697609377 AFTER 11 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 11.50 , TOTAL = 6075.6 SECONDS ( 101.3 MIN) WALL CLOCK TIME: STEP = 20.83 , TOTAL = 11554.0 SECONDS ( 192.6 MIN) CPU UTILIZATION: STEP = 55.22%, TOTAL = 52.58% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.28 , TOTAL = 6075.9 SECONDS ( 101.3 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 11554.2 SECONDS ( 192.6 MIN) CPU UTILIZATION: STEP = 98.10%, TOTAL = 52.59% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.27 , TOTAL = 6076.1 SECONDS ( 101.3 MIN) WALL CLOCK TIME: STEP = 0.26 , TOTAL = 11554.5 SECONDS ( 192.6 MIN) CPU UTILIZATION: STEP = 105.42%, TOTAL = 52.59% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.169568945 -265.169568945 0.000180 6.752E-08 1 0.0000 2 -265.169569033 -0.000000088 0.000054 2.247E-08 1 0.0000 3 -265.169569057 -0.000000025 0.000027 3.438E-08 1 0.0000 4 -265.169569069 -0.000000011 0.000024 8.679E-09 1 0.0000 5 -265.169569071 -0.000000003 0.000019 1.046E-08 1 0.0000 6 -265.169569073 -0.000000002 0.000008 1.269E-08 1 0.0000 7 -265.169569074 -0.000000001 0.000003 1.316E-09 1 0.0000 8 -265.169569074 0.000000000 0.000002 4.500E-10 1 0.0000 9 -265.169569074 0.000000000 0.000001 2.361E-11 1 0.0000 10 -265.169569074 0.000000000 0.000000 2.701E-12 1 0.0000 11 -265.169569074 0.000000000 0.000000 4.938E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1695690740 AFTER 11 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 11.31 , TOTAL = 6087.5 SECONDS ( 101.5 MIN) WALL CLOCK TIME: STEP = 21.41 , TOTAL = 11575.9 SECONDS ( 192.9 MIN) CPU UTILIZATION: STEP = 52.83%, TOTAL = 52.59% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.30 , TOTAL = 6087.8 SECONDS ( 101.5 MIN) WALL CLOCK TIME: STEP = 0.31 , TOTAL = 11576.2 SECONDS ( 192.9 MIN) CPU UTILIZATION: STEP = 98.22%, TOTAL = 52.59% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.31 , TOTAL = 6088.1 SECONDS ( 101.5 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 11576.5 SECONDS ( 192.9 MIN) CPU UTILIZATION: STEP = 107.62%, TOTAL = 52.59% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.169505187 -265.169505187 0.000018 6.025E-09 1 0.0000 2 -265.169505189 -0.000000003 0.000008 2.257E-09 1 0.0000 3 -265.169505190 -0.000000001 0.000005 1.026E-09 1 0.0000 4 -265.169505190 0.000000000 0.000001 1.121E-10 1 0.0000 5 -265.169505190 0.000000000 0.000001 3.519E-11 1 0.0000 6 -265.169505190 0.000000000 0.000001 8.998E-12 1 0.0000 7 -265.169505190 0.000000000 0.000000 1.269E-11 1 0.0000 8 -265.169505190 0.000000000 0.000000 8.927E-12 1 0.0000 9 -265.169505190 0.000000000 0.000000 2.557E-12 1 0.0000 10 -265.169505190 0.000000000 0.000000 2.319E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1695051901 AFTER 10 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 9.99 , TOTAL = 6098.1 SECONDS ( 101.6 MIN) WALL CLOCK TIME: STEP = 19.87 , TOTAL = 11596.4 SECONDS ( 193.3 MIN) CPU UTILIZATION: STEP = 50.27%, TOTAL = 52.59% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.15 , TOTAL = 6098.2 SECONDS ( 101.6 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 11596.7 SECONDS ( 193.3 MIN) CPU UTILIZATION: STEP = 52.32%, TOTAL = 52.59% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.16 , TOTAL = 6098.4 SECONDS ( 101.6 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 11596.9 SECONDS ( 193.3 MIN) CPU UTILIZATION: STEP = 55.54%, TOTAL = 52.59% Norm(a2) = 0.2270510256 Norm(b2) = 0.1608625323 Norm(a1) = 0.2527200763 Norm(b1) = 0.1385602170 Alpha(a2,b2) = 0.8360596023 Alpha(a1,b1) = 0.8090332906 Alpha(a1,a2) = 0.8944136110 Alpha(b1,b2) = 0.7321418233 Alpha(a1,b2) = 0.9862421848 Alpha(a2,b1) = 0.9821828655 Lambda 1 = 0.8041360275 Lambda 2 = 2.9647043593 Lambda sc = 2.9627934496 Lambda = 2.9627934496 DELTA ENERGY IS 0.000415092328 NSERCH=100 ENERGY= -265.2536094 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 HYDROGEN 1.0 0.0268667 -0.0105022 0.0000000 2 OXYGEN 8.0 0.0916313 0.1795201 0.0000000 3 CARBON 6.0 -0.0960847 -0.0500761 0.0000000 4 CARBON 6.0 0.0929608 0.0372749 0.0000000 5 CARBON 6.0 -0.0091418 -0.0155717 0.0000000 6 OXYGEN 8.0 0.0156302 -0.1651510 0.0000000 7 HYDROGEN 1.0 -0.0011791 -0.0313750 0.0000000 8 HYDROGEN 1.0 -0.0699901 0.0508087 0.0000000 9 HYDROGEN 1.0 -0.0506934 0.0050723 0.0000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 SYM.CRD. 2.2604811 -0.0053124 2 SYM.CRD. -0.1121892 0.0002419 3 SYM.CRD. 0.3686274 -0.0051311 4 SYM.CRD. -0.2898074 0.1943479 5 SYM.CRD. -3.4111976 0.0011271 6 SYM.CRD. -1.4692037 0.2081794 7 SYM.CRD. 0.0000000 0.0000000 8 SYM.CRD. 0.0000000 0.0000000 9 SYM.CRD. -0.6312460 -0.1462748 10 SYM.CRD. 0.2192341 -0.0372651 11 SYM.CRD. 0.0000000 0.0000000 12 SYM.CRD. -0.7413956 0.0151562 13 SYM.CRD. -0.0681915 0.0209917 14 SYM.CRD. 0.2731179 -0.0135951 15 SYM.CRD. -0.0185949 -0.0155396 16 SYM.CRD. -0.0191408 -0.1025549 17 SYM.CRD. 0.2010269 0.0673029 18 SYM.CRD. 0.0000000 0.0000000 19 SYM.CRD. 0.6556958 0.0093805 20 SYM.CRD. 0.0000000 0.0000000 21 SYM.CRD. 0.0000000 0.0000000 MAXIMUM GRADIENT = 0.2081794 RMS GRADIENT = 0.0756504 HESSIAN UPDATED USING THE BFGS FORMULA RADIUS OF STEP TAKEN= 0.03798 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00002664 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 5 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 6 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 7 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00386822 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.10870226 TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.13 , TOTAL = 6098.5 SECONDS ( 101.6 MIN) WALL CLOCK TIME: STEP = 0.27 , TOTAL = 11597.2 SECONDS ( 193.3 MIN) CPU UTILIZATION: STEP = 47.73%, TOTAL = 52.59% NSERCH= 101 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -1.3344326218 0.6181629268 0.0000000000 OXYGEN 8.0 0.3363167905 -0.6004138399 0.0000000000 CARBON 6.0 1.0483621891 -1.6804655913 0.0000000000 CARBON 6.0 0.3128600597 -2.7423409777 0.0000000000 CARBON 6.0 -1.5234706520 -1.2513996335 0.0000000000 OXYGEN 8.0 -2.0313020585 -0.0224208575 0.0000000000 HYDROGEN 1.0 2.1254871161 -1.6589961502 0.0000000000 HYDROGEN 1.0 -2.4256605240 -1.8742616211 0.0000000000 HYDROGEN 1.0 0.2021743403 -3.8032524300 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -1.3344326218 0.6181629268 0.0000000000 OXYGEN 8.0 0.3363167905 -0.6004138399 0.0000000000 CARBON 6.0 1.0483621891 -1.6804655913 0.0000000000 CARBON 6.0 0.3128600597 -2.7423409777 0.0000000000 CARBON 6.0 -1.5234706520 -1.2513996335 0.0000000000 OXYGEN 8.0 -2.0313020585 -0.0224208575 0.0000000000 HYDROGEN 1.0 2.1254871161 -1.6589961502 0.0000000000 HYDROGEN 1.0 -2.4256605240 -1.8742616211 0.0000000000 HYDROGEN 1.0 0.2021743403 -3.8032524300 0.0000000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 1 2 3.9078204 2.0679296 2 STRETCH 1 6 1.7887378 0.9465593 3 STRETCH 2 3 2.4446368 1.2936462 4 STRETCH 3 4 2.4409984 1.2917208 5 STRETCH 3 7 2.0358753 1.0773389 6 STRETCH 4 5 4.4699177 2.3653787 7 STRETCH 4 9 2.0157136 1.0666698 8 STRETCH 5 6 2.5128962 1.3297675 9 STRETCH 5 8 2.0717324 1.0963137 10 BEND 1 2 3 2.7838202 159.5011472 11 BEND 1 6 5 1.9222894 110.1390689 12 BEND 2 1 6 1.7680942 101.3043328 13 BEND 2 3 4 1.9529562 111.8961491 14 BEND 2 3 7 2.1337309 122.2537766 15 BEND 3 4 5 1.4946056 85.6345911 16 BEND 3 4 9 2.6397750 151.2479689 17 BEND 4 3 7 2.1964982 125.8500743 18 BEND 4 5 6 2.6446051 151.5247109 19 BEND 4 5 8 1.8553831 106.3056219 20 BEND 5 4 9 2.1488047 123.1174401 21 BEND 6 5 8 1.7831971 102.1696672 22 TORSION 1 2 3 4 0.0000000 0.0000000 23 TORSION 1 6 5 4 0.0000000 0.0000000 24 TORSION 2 1 6 5 0.0000000 0.0000000 25 TORSION 2 3 4 5 0.0000000 0.0000000 26 TORSION 3 2 1 6 0.0000000 0.0000000 27 TORSION 3 4 5 6 0.0000000 0.0000000 28 TORSION 7 3 4 9 0.0000000 0.0000000 29 TORSION 8 5 4 9 0.0000000 0.0000000 30 PLA.BEND 1 2 3 7 0.0000000 0.0000000 31 PLA.BEND 1 6 5 8 0.0000000 0.0000000 32 PLA.BEND 2 3 4 9 0.0000000 0.0000000 33 PLA.BEND 3 4 5 8 0.0000000 0.0000000 34 PLA.BEND 5 4 3 7 0.0000000 0.0000000 35 PLA.BEND 6 5 4 9 0.0000000 0.0000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ HYDROGEN OXYGEN CARBON CARBON 1 HYDROGEN 0.0000000 2.0679296 * 3.3108011 3.7425339 2 OXYGEN 2.0679296 * 0.0000000 1.2936462 * 2.1420556 * 3 CARBON 3.3108011 1.2936462 * 0.0000000 1.2917208 * 4 CARBON 3.7425339 2.1420556 * 1.2917208 * 0.0000000 5 CARBON 1.8790954 * 1.9704294 * 2.6073783 * 2.3653787 * 6 OXYGEN 0.9465593 * 2.4371489 * 3.4976341 3.5906909 7 HYDROGEN 4.1420403 2.0788764 * 1.0773389 * 2.1116943 * 8 HYDROGEN 2.7208378 * 3.0415797 3.4794239 2.8728134 * 9 HYDROGEN 4.6808199 3.2056465 2.2852260 * 1.0666698 * CARBON OXYGEN HYDROGEN HYDROGEN 1 HYDROGEN 1.8790954 * 0.9465593 * 4.1420403 2.7208378 * 2 OXYGEN 1.9704294 * 2.4371489 * 2.0788764 * 3.0415797 3 CARBON 2.6073783 * 3.4976341 1.0773389 * 3.4794239 4 CARBON 2.3653787 * 3.5906909 2.1116943 * 2.8728134 * 5 CARBON 0.0000000 1.3297675 * 3.6716519 1.0963137 * 6 OXYGEN 1.3297675 * 0.0000000 4.4673566 1.8933655 * 7 HYDROGEN 3.6716519 4.4673566 0.0000000 4.5562357 8 HYDROGEN 1.0963137 * 1.8933655 * 4.5562357 0.0000000 9 HYDROGEN 3.0805524 4.3912531 2.8804456 * 3.2598346 HYDROGEN 1 HYDROGEN 4.6808199 2 OXYGEN 3.2056465 3 CARBON 2.2852260 * 4 CARBON 1.0666698 * 5 CARBON 3.0805524 6 OXYGEN 4.3912531 7 HYDROGEN 2.8804456 * 8 HYDROGEN 3.2598346 9 HYDROGEN 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.10 , TOTAL = 6098.6 SECONDS ( 101.6 MIN) WALL CLOCK TIME: STEP = 0.21 , TOTAL = 11597.4 SECONDS ( 193.3 MIN) CPU UTILIZATION: STEP = 47.91%, TOTAL = 52.59% CONDITION NUMBER OF OVERLAP MATRIX IS: 3.18246630E+00 ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.25 , TOTAL = 6098.8 SECONDS ( 101.6 MIN) WALL CLOCK TIME: STEP = 0.49 , TOTAL = 11597.9 SECONDS ( 193.3 MIN) CPU UTILIZATION: STEP = 50.52%, TOTAL = 52.59% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.169337985 -265.169337985 0.001801 8.782E-06 1 0.0000 2 -265.169366237 -0.000028252 0.000841 4.805E-06 1 0.0000 3 -265.169370810 -0.000004573 0.000462 1.816E-06 1 0.0000 4 -265.169372052 -0.000001242 0.000333 4.348E-06 1 0.0000 5 -265.169373038 -0.000000986 0.000139 2.992E-06 1 0.0000 6 -265.169373363 -0.000000325 0.000069 6.186E-07 1 0.0000 7 -265.169373420 -0.000000057 0.000048 1.355E-07 1 0.0000 8 -265.169373434 -0.000000014 0.000018 4.060E-09 1 0.0000 9 -265.169373437 -0.000000002 0.000005 2.827E-09 1 0.0000 10 -265.169373437 0.000000000 0.000002 8.087E-10 1 0.0000 11 -265.169373437 0.000000000 0.000001 6.627E-11 1 0.0000 12 -265.169373437 0.000000000 0.000000 4.812E-12 1 0.0000 13 -265.169373437 0.000000000 0.000000 8.770E-13 1 0.0000 14 -265.169373437 0.000000000 0.000000 2.897E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1693734372 AFTER 14 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 13.28 , TOTAL = 6112.1 SECONDS ( 101.9 MIN) WALL CLOCK TIME: STEP = 27.53 , TOTAL = 11625.5 SECONDS ( 193.8 MIN) CPU UTILIZATION: STEP = 48.23%, TOTAL = 52.58% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.35 , TOTAL = 6112.5 SECONDS ( 101.9 MIN) WALL CLOCK TIME: STEP = 0.35 , TOTAL = 11625.8 SECONDS ( 193.8 MIN) CPU UTILIZATION: STEP = 100.37%, TOTAL = 52.58% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.27 , TOTAL = 6112.8 SECONDS ( 101.9 MIN) WALL CLOCK TIME: STEP = 0.27 , TOTAL = 11626.1 SECONDS ( 193.8 MIN) CPU UTILIZATION: STEP = 101.07%, TOTAL = 52.58% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.169437376 -265.169437376 0.000118 2.930E-08 1 0.0000 2 -265.169437412 -0.000000036 0.000030 7.523E-09 1 0.0000 3 -265.169437422 -0.000000009 0.000017 9.235E-09 1 0.0000 4 -265.169437426 -0.000000004 0.000012 2.861E-09 1 0.0000 5 -265.169437426 -0.000000001 0.000008 5.325E-09 1 0.0000 6 -265.169437427 -0.000000001 0.000004 1.906E-09 1 0.0000 7 -265.169437427 0.000000000 0.000002 7.593E-10 1 0.0000 8 -265.169437427 0.000000000 0.000001 9.562E-11 1 0.0000 9 -265.169437427 0.000000000 0.000000 7.999E-12 1 0.0000 10 -265.169437427 0.000000000 0.000000 8.521E-13 1 0.0000 11 -265.169437427 0.000000000 0.000000 1.918E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1694374271 AFTER 11 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 11.49 , TOTAL = 6124.2 SECONDS ( 102.1 MIN) WALL CLOCK TIME: STEP = 21.45 , TOTAL = 11647.5 SECONDS ( 194.1 MIN) CPU UTILIZATION: STEP = 53.57%, TOTAL = 52.58% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.28 , TOTAL = 6124.5 SECONDS ( 102.1 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 11647.8 SECONDS ( 194.1 MIN) CPU UTILIZATION: STEP = 96.74%, TOTAL = 52.58% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.30 , TOTAL = 6124.8 SECONDS ( 102.1 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 11648.1 SECONDS ( 194.1 MIN) CPU UTILIZATION: STEP = 104.14%, TOTAL = 52.58% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.169501373 -265.169501373 0.000124 3.066E-08 1 0.0000 2 -265.169501410 -0.000000037 0.000031 7.397E-09 1 0.0000 3 -265.169501420 -0.000000010 0.000018 8.393E-09 1 0.0000 4 -265.169501424 -0.000000004 0.000013 3.317E-09 1 0.0000 5 -265.169501425 -0.000000001 0.000007 5.050E-09 1 0.0000 6 -265.169501425 -0.000000001 0.000004 2.150E-09 1 0.0000 7 -265.169501426 0.000000000 0.000002 7.172E-10 1 0.0000 8 -265.169501426 0.000000000 0.000001 1.086E-10 1 0.0000 9 -265.169501426 0.000000000 0.000000 9.551E-12 1 0.0000 10 -265.169501426 0.000000000 0.000000 6.802E-13 1 0.0000 11 -265.169501426 0.000000000 0.000000 2.803E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1695014256 AFTER 11 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 13.23 , TOTAL = 6138.0 SECONDS ( 102.3 MIN) WALL CLOCK TIME: STEP = 22.33 , TOTAL = 11670.4 SECONDS ( 194.5 MIN) CPU UTILIZATION: STEP = 59.26%, TOTAL = 52.59% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.31 , TOTAL = 6138.4 SECONDS ( 102.3 MIN) WALL CLOCK TIME: STEP = 0.31 , TOTAL = 11670.7 SECONDS ( 194.5 MIN) CPU UTILIZATION: STEP = 101.09%, TOTAL = 52.60% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.31 , TOTAL = 6138.7 SECONDS ( 102.3 MIN) WALL CLOCK TIME: STEP = 0.30 , TOTAL = 11671.0 SECONDS ( 194.5 MIN) CPU UTILIZATION: STEP = 102.62%, TOTAL = 52.60% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.169309380 -265.169309380 0.000192 7.336E-08 1 0.0000 2 -265.169309472 -0.000000092 0.000057 1.989E-08 1 0.0000 3 -265.169309498 -0.000000027 0.000027 2.539E-08 1 0.0000 4 -265.169309509 -0.000000011 0.000022 9.396E-09 1 0.0000 5 -265.169309512 -0.000000003 0.000017 1.245E-08 1 0.0000 6 -265.169309513 -0.000000002 0.000007 7.112E-09 1 0.0000 7 -265.169309514 -0.000000001 0.000003 2.113E-09 1 0.0000 8 -265.169309514 0.000000000 0.000002 2.939E-10 1 0.0000 9 -265.169309514 0.000000000 0.000001 2.724E-11 1 0.0000 10 -265.169309514 0.000000000 0.000000 2.934E-12 1 0.0000 11 -265.169309514 0.000000000 0.000000 5.339E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1693095139 AFTER 11 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 9.24 , TOTAL = 6147.9 SECONDS ( 102.5 MIN) WALL CLOCK TIME: STEP = 22.47 , TOTAL = 11693.5 SECONDS ( 194.9 MIN) CPU UTILIZATION: STEP = 41.12%, TOTAL = 52.58% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.28 , TOTAL = 6148.2 SECONDS ( 102.5 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 11693.8 SECONDS ( 194.9 MIN) CPU UTILIZATION: STEP = 97.32%, TOTAL = 52.58% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.29 , TOTAL = 6148.5 SECONDS ( 102.5 MIN) WALL CLOCK TIME: STEP = 0.28 , TOTAL = 11694.1 SECONDS ( 194.9 MIN) CPU UTILIZATION: STEP = 105.03%, TOTAL = 52.58% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.169245506 -265.169245506 0.000055 8.347E-09 1 0.0000 2 -265.169245514 -0.000000009 0.000013 1.450E-09 1 0.0000 3 -265.169245516 -0.000000002 0.000007 9.184E-10 1 0.0000 4 -265.169245517 0.000000000 0.000006 4.322E-10 1 0.0000 5 -265.169245517 0.000000000 0.000003 2.758E-10 1 0.0000 6 -265.169245517 0.000000000 0.000002 4.279E-10 1 0.0000 7 -265.169245517 0.000000000 0.000001 1.210E-10 1 0.0000 8 -265.169245517 0.000000000 0.000000 4.869E-11 1 0.0000 9 -265.169245517 0.000000000 0.000000 2.659E-12 1 0.0000 10 -265.169245517 0.000000000 0.000000 2.520E-13 1 0.0000 11 -265.169245517 0.000000000 0.000000 3.584E-14 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1692455171 AFTER 11 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 10.35 , TOTAL = 6158.8 SECONDS ( 102.6 MIN) WALL CLOCK TIME: STEP = 21.34 , TOTAL = 11715.4 SECONDS ( 195.3 MIN) CPU UTILIZATION: STEP = 48.50%, TOTAL = 52.57% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.32 , TOTAL = 6159.1 SECONDS ( 102.7 MIN) WALL CLOCK TIME: STEP = 0.32 , TOTAL = 11715.7 SECONDS ( 195.3 MIN) CPU UTILIZATION: STEP = 99.48%, TOTAL = 52.57% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.33 , TOTAL = 6159.5 SECONDS ( 102.7 MIN) WALL CLOCK TIME: STEP = 0.32 , TOTAL = 11716.0 SECONDS ( 195.3 MIN) CPU UTILIZATION: STEP = 103.11%, TOTAL = 52.57% Norm(a2) = 0.1988728885 Norm(b2) = 0.2177393830 Norm(a1) = 0.2270510256 Norm(b1) = 0.1608625323 Alpha(a2,b2) = 0.6135751318 Alpha(a1,b1) = 0.8360596023 Alpha(a1,a2) = 0.9759755664 Alpha(b1,b2) = 0.9918122724 Alpha(a1,b2) = 0.7657847183 Alpha(a2,b1) = 0.7040283756 Lambda 1 = -0.1151515265 Lambda 2 = 1.1651963563 Lambda sc = 1.3525495044 Lambda = 1.3525495044 DELTA ENERGY IS 0.000135324064 NSERCH=101 ENERGY= -265.2544390 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 HYDROGEN 1.0 0.0181886 -0.0095145 0.0000000 2 OXYGEN 8.0 -0.0440042 0.1159652 0.0000000 3 CARBON 6.0 -0.0469325 -0.1574830 0.0000000 4 CARBON 6.0 0.1859254 0.0817974 0.0000000 5 CARBON 6.0 0.0151275 0.0550998 0.0000000 6 OXYGEN 8.0 -0.0171591 -0.1068042 0.0000000 7 HYDROGEN 1.0 -0.0031295 -0.0263821 0.0000000 8 HYDROGEN 1.0 -0.0611480 0.0428199 0.0000000 9 HYDROGEN 1.0 -0.0468682 0.0045015 0.0000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 SYM.CRD. 2.2591468 -0.0141898 2 SYM.CRD. -0.1104920 0.0486816 3 SYM.CRD. 0.3668851 -0.0060017 4 SYM.CRD. -0.2898639 -0.0064225 5 SYM.CRD. -3.4031497 -0.0232098 6 SYM.CRD. -1.4699268 0.1381012 7 SYM.CRD. 0.0000000 0.0000000 8 SYM.CRD. 0.0000000 0.0000000 9 SYM.CRD. -0.6274210 -0.0285099 10 SYM.CRD. 0.2118551 -0.0424053 11 SYM.CRD. 0.0000000 0.0000000 12 SYM.CRD. -0.7334497 -0.0736999 13 SYM.CRD. -0.0630798 -0.0012770 14 SYM.CRD. 0.2620969 -0.0667447 15 SYM.CRD. -0.0231266 -0.0685079 16 SYM.CRD. -0.0170658 -0.0940256 17 SYM.CRD. 0.1985914 0.0947642 18 SYM.CRD. 0.0000000 0.0000000 19 SYM.CRD. 0.6511841 0.0110171 20 SYM.CRD. 0.0000000 0.0000000 21 SYM.CRD. 0.0000000 0.0000000 MAXIMUM GRADIENT = 0.1381012 RMS GRADIENT = 0.0522786 HESSIAN UPDATED USING THE BFGS FORMULA RADIUS OF STEP TAKEN= 0.10045 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00016551 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 5 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 6 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 7 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 8 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 9 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 10 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 11 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 12 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 13 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 14 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 15 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 16 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 17 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 18 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 19 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 20 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.01062809 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.11507267 TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.73 , TOTAL = 6160.2 SECONDS ( 102.7 MIN) WALL CLOCK TIME: STEP = 0.74 , TOTAL = 11716.8 SECONDS ( 195.3 MIN) CPU UTILIZATION: STEP = 99.24%, TOTAL = 52.58% NSERCH= 102 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -1.3009428465 0.6003029412 0.0000000000 OXYGEN 8.0 0.3243999611 -0.5981256412 0.0000000000 CARBON 6.0 1.0373502577 -1.6766483148 0.0000000000 CARBON 6.0 0.3131889076 -2.7424879882 0.0000000000 CARBON 6.0 -1.5175951159 -1.2549626396 0.0000000000 OXYGEN 8.0 -2.0182648869 -0.0233985595 0.0000000000 HYDROGEN 1.0 2.1118277079 -1.6503331204 0.0000000000 HYDROGEN 1.0 -2.4110180299 -1.8867440366 0.0000000000 HYDROGEN 1.0 0.2071634830 -3.8036487134 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -1.3009428465 0.6003029412 0.0000000000 OXYGEN 8.0 0.3243999611 -0.5981256412 0.0000000000 CARBON 6.0 1.0373502577 -1.6766483148 0.0000000000 CARBON 6.0 0.3131889076 -2.7424879882 0.0000000000 CARBON 6.0 -1.5175951159 -1.2549626396 0.0000000000 OXYGEN 8.0 -2.0182648869 -0.0233985595 0.0000000000 HYDROGEN 1.0 2.1118277079 -1.6503331204 0.0000000000 HYDROGEN 1.0 -2.4110180299 -1.8867440366 0.0000000000 HYDROGEN 1.0 0.2071634830 -3.8036487134 0.0000000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 1 2 3.8161098 2.0193985 2 STRETCH 1 6 1.7962882 0.9505548 3 STRETCH 2 3 2.4431674 1.2928686 4 STRETCH 3 4 2.4350524 1.2885744 5 STRETCH 3 7 2.0310768 1.0747996 6 STRETCH 4 5 4.4577117 2.3589196 7 STRETCH 4 9 2.0152875 1.0664443 8 STRETCH 5 6 2.5122841 1.3294436 9 STRETCH 5 8 2.0678060 1.0942359 10 BEND 1 2 3 2.7902445 159.8692320 11 BEND 1 6 5 1.9003704 108.8832055 12 BEND 2 1 6 1.7905455 102.5906985 13 BEND 2 3 4 1.9607078 112.3402791 14 BEND 2 3 7 2.1304095 122.0634747 15 BEND 3 4 5 1.4852608 85.0991767 16 BEND 3 4 9 2.6443913 151.5124603 17 BEND 4 3 7 2.1920680 125.5962462 18 BEND 4 5 6 2.6392417 151.2174082 19 BEND 4 5 8 1.8437651 105.6399612 20 BEND 5 4 9 2.1535332 123.3883630 21 BEND 6 5 8 1.8001785 103.1426306 22 TORSION 1 2 3 4 0.0000000 0.0000000 23 TORSION 1 6 5 4 0.0000000 0.0000000 24 TORSION 2 1 6 5 0.0000000 0.0000000 25 TORSION 2 3 4 5 0.0000000 0.0000000 26 TORSION 3 2 1 6 0.0000000 0.0000000 27 TORSION 3 4 5 6 0.0000000 0.0000000 28 TORSION 7 3 4 9 0.0000000 0.0000000 29 TORSION 8 5 4 9 0.0000000 0.0000000 30 PLA.BEND 1 2 3 7 0.0000000 0.0000000 31 PLA.BEND 1 6 5 8 0.0000000 0.0000000 32 PLA.BEND 2 3 4 9 0.0000000 0.0000000 33 PLA.BEND 3 4 5 8 0.0000000 0.0000000 34 PLA.BEND 5 4 3 7 0.0000000 0.0000000 35 PLA.BEND 6 5 4 9 0.0000000 0.0000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ HYDROGEN OXYGEN CARBON CARBON 1 HYDROGEN 0.0000000 2.0193985 * 3.2637588 3.7120981 2 OXYGEN 2.0193985 * 0.0000000 1.2928686 * 2.1443917 * 3 CARBON 3.2637588 1.2928686 * 0.0000000 1.2885744 * 4 CARBON 3.7120981 2.1443917 * 1.2885744 * 0.0000000 5 CARBON 1.8678727 * 1.9556024 * 2.5895105 * 2.3589196 * 6 OXYGEN 0.9505548 * 2.4121339 * 3.4741932 3.5817767 7 HYDROGEN 4.0880760 2.0741356 * 1.0747996 * 2.1042585 * 8 HYDROGEN 2.7235399 * 3.0237475 3.4547625 2.8554511 * 9 HYDROGEN 4.6550161 3.2076662 2.2832741 * 1.0664443 * CARBON OXYGEN HYDROGEN HYDROGEN 1 HYDROGEN 1.8678727 * 0.9505548 * 4.0880760 2.7235399 * 2 OXYGEN 1.9556024 * 2.4121339 * 2.0741356 * 3.0237475 3 CARBON 2.5895105 * 3.4741932 1.0747996 * 3.4547625 4 CARBON 2.3589196 * 3.5817767 2.1042585 * 2.8554511 * 5 CARBON 0.0000000 1.3294436 * 3.6508941 1.0942359 * 6 OXYGEN 1.3294436 * 0.0000000 4.4389842 1.9042876 * 7 HYDROGEN 3.6508941 4.4389842 0.0000000 4.5290202 8 HYDROGEN 1.0942359 * 1.9042876 * 4.5290202 0.0000000 9 HYDROGEN 3.0774328 4.3866642 2.8748068 * 3.2449034 HYDROGEN 1 HYDROGEN 4.6550161 2 OXYGEN 3.2076662 3 CARBON 2.2832741 * 4 CARBON 1.0664443 * 5 CARBON 3.0774328 6 OXYGEN 4.3866642 7 HYDROGEN 2.8748068 * 8 HYDROGEN 3.2449034 9 HYDROGEN 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.20 , TOTAL = 6160.4 SECONDS ( 102.7 MIN) WALL CLOCK TIME: STEP = 0.21 , TOTAL = 11717.0 SECONDS ( 195.3 MIN) CPU UTILIZATION: STEP = 96.85%, TOTAL = 52.58% CONDITION NUMBER OF OVERLAP MATRIX IS: 3.19107661E+00 ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.50 , TOTAL = 6160.9 SECONDS ( 102.7 MIN) WALL CLOCK TIME: STEP = 0.49 , TOTAL = 11717.5 SECONDS ( 195.3 MIN) CPU UTILIZATION: STEP = 101.04%, TOTAL = 52.58% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.169700445 -265.169700445 0.005028 5.374E-05 1 0.0000 2 -265.169857499 -0.000157054 0.002280 3.777E-05 1 0.0000 3 -265.169888525 -0.000031025 0.001148 2.051E-05 1 0.0000 4 -265.169899979 -0.000011455 0.000999 4.781E-05 1 0.0000 5 -265.169909048 -0.000009068 0.000440 2.215E-05 1 0.0000 6 -265.169911311 -0.000002264 0.000218 3.467E-06 1 0.0000 7 -265.169911729 -0.000000418 0.000114 4.659E-07 1 0.0000 8 -265.169911814 -0.000000085 0.000028 2.233E-07 1 0.0000 9 -265.169911825 -0.000000011 0.000009 6.610E-08 1 0.0000 10 -265.169911827 -0.000000002 0.000004 1.167E-08 1 0.0000 11 -265.169911827 0.000000000 0.000001 9.442E-10 1 0.0000 12 -265.169911827 0.000000000 0.000000 3.276E-10 1 0.0000 13 -265.169911827 0.000000000 0.000000 8.638E-11 1 0.0000 14 -265.169911827 0.000000000 0.000000 2.494E-11 1 0.0000 15 -265.169911827 0.000000000 0.000000 3.058E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1699118268 AFTER 15 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 13.96 , TOTAL = 6174.9 SECONDS ( 102.9 MIN) WALL CLOCK TIME: STEP = 29.05 , TOTAL = 11746.5 SECONDS ( 195.8 MIN) CPU UTILIZATION: STEP = 48.06%, TOTAL = 52.57% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.10 , TOTAL = 6175.0 SECONDS ( 102.9 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 11746.8 SECONDS ( 195.8 MIN) CPU UTILIZATION: STEP = 34.65%, TOTAL = 52.57% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.10 , TOTAL = 6175.1 SECONDS ( 102.9 MIN) WALL CLOCK TIME: STEP = 0.28 , TOTAL = 11747.1 SECONDS ( 195.8 MIN) CPU UTILIZATION: STEP = 36.36%, TOTAL = 52.57% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.169976050 -265.169976050 0.000071 1.705E-08 1 0.0000 2 -265.169976070 -0.000000019 0.000021 9.694E-09 1 0.0000 3 -265.169976075 -0.000000006 0.000010 9.267E-09 1 0.0000 4 -265.169976078 -0.000000002 0.000011 1.461E-09 1 0.0000 5 -265.169976078 -0.000000001 0.000006 2.174E-09 1 0.0000 6 -265.169976079 0.000000000 0.000004 2.855E-09 1 0.0000 7 -265.169976079 0.000000000 0.000001 3.515E-10 1 0.0000 8 -265.169976079 0.000000000 0.000001 1.268E-10 1 0.0000 9 -265.169976079 0.000000000 0.000000 7.773E-12 1 0.0000 10 -265.169976079 0.000000000 0.000000 5.673E-13 1 0.0000 11 -265.169976079 0.000000000 0.000000 1.247E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1699760789 AFTER 11 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 9.70 , TOTAL = 6184.8 SECONDS ( 103.1 MIN) WALL CLOCK TIME: STEP = 21.50 , TOTAL = 11768.6 SECONDS ( 196.1 MIN) CPU UTILIZATION: STEP = 45.11%, TOTAL = 52.55% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.14 , TOTAL = 6184.9 SECONDS ( 103.1 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 11768.9 SECONDS ( 196.1 MIN) CPU UTILIZATION: STEP = 48.70%, TOTAL = 52.55% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.15 , TOTAL = 6185.1 SECONDS ( 103.1 MIN) WALL CLOCK TIME: STEP = 0.28 , TOTAL = 11769.2 SECONDS ( 196.2 MIN) CPU UTILIZATION: STEP = 53.75%, TOTAL = 52.55% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.170040271 -265.170040271 0.000100 2.433E-08 1 0.0000 2 -265.170040303 -0.000000032 0.000025 9.247E-09 1 0.0000 3 -265.170040312 -0.000000008 0.000015 1.275E-08 1 0.0000 4 -265.170040315 -0.000000004 0.000014 2.555E-09 1 0.0000 5 -265.170040316 -0.000000001 0.000010 3.161E-09 1 0.0000 6 -265.170040317 -0.000000001 0.000005 4.970E-09 1 0.0000 7 -265.170040317 0.000000000 0.000001 3.479E-10 1 0.0000 8 -265.170040317 0.000000000 0.000001 1.804E-10 1 0.0000 9 -265.170040317 0.000000000 0.000000 6.549E-12 1 0.0000 10 -265.170040317 0.000000000 0.000000 6.541E-13 1 0.0000 11 -265.170040317 0.000000000 0.000000 2.741E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1700403170 AFTER 11 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 11.31 , TOTAL = 6196.4 SECONDS ( 103.3 MIN) WALL CLOCK TIME: STEP = 21.37 , TOTAL = 11790.5 SECONDS ( 196.5 MIN) CPU UTILIZATION: STEP = 52.92%, TOTAL = 52.55% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.18 , TOTAL = 6196.5 SECONDS ( 103.3 MIN) WALL CLOCK TIME: STEP = 0.37 , TOTAL = 11790.9 SECONDS ( 196.5 MIN) CPU UTILIZATION: STEP = 48.85%, TOTAL = 52.55% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.16 , TOTAL = 6196.7 SECONDS ( 103.3 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 11791.2 SECONDS ( 196.5 MIN) CPU UTILIZATION: STEP = 54.40%, TOTAL = 52.55% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.169847571 -265.169847571 0.000180 6.831E-08 1 0.0000 2 -265.169847662 -0.000000091 0.000052 2.304E-08 1 0.0000 3 -265.169847688 -0.000000025 0.000029 3.817E-08 1 0.0000 4 -265.169847700 -0.000000012 0.000026 1.020E-08 1 0.0000 5 -265.169847703 -0.000000003 0.000020 1.224E-08 1 0.0000 6 -265.169847705 -0.000000002 0.000008 1.394E-08 1 0.0000 7 -265.169847706 -0.000000001 0.000003 1.636E-09 1 0.0000 8 -265.169847706 0.000000000 0.000002 5.669E-10 1 0.0000 9 -265.169847706 0.000000000 0.000001 2.935E-11 1 0.0000 10 -265.169847706 0.000000000 0.000000 3.638E-12 1 0.0000 11 -265.169847706 0.000000000 0.000000 1.169E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1698477057 AFTER 11 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 11.96 , TOTAL = 6208.7 SECONDS ( 103.5 MIN) WALL CLOCK TIME: STEP = 21.51 , TOTAL = 11812.7 SECONDS ( 196.9 MIN) CPU UTILIZATION: STEP = 55.61%, TOTAL = 52.56% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.15 , TOTAL = 6208.8 SECONDS ( 103.5 MIN) WALL CLOCK TIME: STEP = 0.28 , TOTAL = 11813.0 SECONDS ( 196.9 MIN) CPU UTILIZATION: STEP = 52.93%, TOTAL = 52.56% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.17 , TOTAL = 6209.0 SECONDS ( 103.5 MIN) WALL CLOCK TIME: STEP = 0.32 , TOTAL = 11813.3 SECONDS ( 196.9 MIN) CPU UTILIZATION: STEP = 53.94%, TOTAL = 52.56% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.169783490 -265.169783490 0.000011 6.009E-09 1 0.0000 2 -265.169783492 -0.000000002 0.000007 3.032E-09 1 0.0000 3 -265.169783493 0.000000000 0.000005 8.914E-10 1 0.0000 4 -265.169783493 0.000000000 0.000002 3.501E-10 1 0.0000 5 -265.169783493 0.000000000 0.000001 6.070E-11 1 0.0000 6 -265.169783493 0.000000000 0.000001 1.820E-11 1 0.0000 7 -265.169783493 0.000000000 0.000001 4.194E-11 1 0.0000 8 -265.169783493 0.000000000 0.000000 3.813E-11 1 0.0000 9 -265.169783493 0.000000000 0.000000 1.159E-11 1 0.0000 10 -265.169783493 0.000000000 0.000000 9.550E-13 1 0.0000 11 -265.169783493 0.000000000 0.000000 1.712E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1697834928 AFTER 11 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 10.98 , TOTAL = 6220.0 SECONDS ( 103.7 MIN) WALL CLOCK TIME: STEP = 21.14 , TOTAL = 11834.4 SECONDS ( 197.2 MIN) CPU UTILIZATION: STEP = 51.93%, TOTAL = 52.56% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.10 , TOTAL = 6220.1 SECONDS ( 103.7 MIN) WALL CLOCK TIME: STEP = 0.30 , TOTAL = 11834.7 SECONDS ( 197.2 MIN) CPU UTILIZATION: STEP = 33.63%, TOTAL = 52.56% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.13 , TOTAL = 6220.2 SECONDS ( 103.7 MIN) WALL CLOCK TIME: STEP = 0.31 , TOTAL = 11835.1 SECONDS ( 197.3 MIN) CPU UTILIZATION: STEP = 42.33%, TOTAL = 52.56% Norm(a2) = 0.2298318815 Norm(b2) = 0.1536675936 Norm(a1) = 0.1988728885 Norm(b1) = 0.2177393830 Alpha(a2,b2) = 0.8654947193 Alpha(a1,b1) = 0.6135751318 Alpha(a1,a2) = 0.9713295253 Alpha(b1,b2) = 0.9839071483 Alpha(a1,b2) = 0.7233264405 Alpha(a2,b1) = 0.7812645859 Lambda 1 = 0.9650339338 Lambda 2 = 1.7728779513 Lambda sc = 1.7349593158 Lambda = 1.7349593158 DELTA ENERGY IS 0.000262309088 NSERCH=102 ENERGY= -265.2550212 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 HYDROGEN 1.0 0.0168815 -0.0063120 0.0000000 2 OXYGEN 8.0 0.0227245 0.0814087 0.0000000 3 CARBON 6.0 -0.0484272 -0.0547631 0.0000000 4 CARBON 6.0 0.0814675 0.0379762 0.0000000 5 CARBON 6.0 -0.0036967 0.0060127 0.0000000 6 OXYGEN 8.0 -0.0033768 -0.0764087 0.0000000 7 HYDROGEN 1.0 -0.0024091 -0.0168221 0.0000000 8 HYDROGEN 1.0 -0.0344698 0.0259997 0.0000000 9 HYDROGEN 1.0 -0.0286940 0.0029084 0.0000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 SYM.CRD. 2.2533073 -0.0104552 2 SYM.CRD. -0.1135946 0.0143272 3 SYM.CRD. 0.3581125 -0.0004637 4 SYM.CRD. -0.2876877 0.0620065 5 SYM.CRD. -3.3810300 -0.0006552 6 SYM.CRD. -1.4779222 0.0950683 7 SYM.CRD. 0.0000000 0.0000000 8 SYM.CRD. 0.0000000 0.0000000 9 SYM.CRD. -0.6209804 -0.0546639 10 SYM.CRD. 0.1905885 -0.0212939 11 SYM.CRD. 0.0000000 0.0000000 12 SYM.CRD. -0.7112176 -0.0144028 13 SYM.CRD. -0.0479598 0.0045567 14 SYM.CRD. 0.2356380 -0.0256667 15 SYM.CRD. -0.0359662 -0.0192223 16 SYM.CRD. -0.0176780 -0.0531039 17 SYM.CRD. 0.1921170 0.0484933 18 SYM.CRD. 0.0000000 0.0000000 19 SYM.CRD. 0.6463907 0.0076407 20 SYM.CRD. 0.0000000 0.0000000 21 SYM.CRD. 0.0000000 0.0000000 MAXIMUM GRADIENT = 0.0950683 RMS GRADIENT = 0.0331849 HESSIAN UPDATED USING THE BFGS FORMULA RADIUS OF STEP TAKEN= 0.09824 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00010418 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 5 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 6 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 7 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 8 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 9 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 10 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 11 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 12 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 13 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 14 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 15 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 16 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 17 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 18 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 19 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 20 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 21 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 22 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 23 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 24 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 25 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 26 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 27 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 28 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 29 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 30 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 31 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 32 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 33 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 34 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 35 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 36 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 37 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 38 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 39 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 40 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 41 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 42 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 43 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 44 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 45 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 46 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 47 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 48 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 49 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 50 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 51 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 52 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 53 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 54 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 55 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 56 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 57 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 58 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 59 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 60 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 61 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 62 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 63 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 64 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.01052703 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.11550219 TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.92 , TOTAL = 6221.1 SECONDS ( 103.7 MIN) WALL CLOCK TIME: STEP = 2.76 , TOTAL = 11837.8 SECONDS ( 197.3 MIN) CPU UTILIZATION: STEP = 33.38%, TOTAL = 52.55% NSERCH= 103 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -1.2730943172 0.5817160506 0.0000000000 OXYGEN 8.0 0.3082699531 -0.5948850961 0.0000000000 CARBON 6.0 1.0258922033 -1.6723567457 0.0000000000 CARBON 6.0 0.3133159464 -2.7458326858 0.0000000000 CARBON 6.0 -1.5082656216 -1.2554837615 0.0000000000 OXYGEN 8.0 -2.0031304648 -0.0257079855 0.0000000000 HYDROGEN 1.0 2.1014521213 -1.6378570872 0.0000000000 HYDROGEN 1.0 -2.3958453783 -1.8955367974 0.0000000000 HYDROGEN 1.0 0.2141503296 -3.8085919539 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -1.2730943172 0.5817160506 0.0000000000 OXYGEN 8.0 0.3082699531 -0.5948850961 0.0000000000 CARBON 6.0 1.0258922033 -1.6723567457 0.0000000000 CARBON 6.0 0.3133159464 -2.7458326858 0.0000000000 CARBON 6.0 -1.5082656216 -1.2554837615 0.0000000000 OXYGEN 8.0 -2.0031304648 -0.0257079855 0.0000000000 HYDROGEN 1.0 2.1014521213 -1.6378570872 0.0000000000 HYDROGEN 1.0 -2.3958453783 -1.8955367974 0.0000000000 HYDROGEN 1.0 0.2141503296 -3.8085919539 0.0000000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 1 2 3.7247756 1.9710665 2 STRETCH 1 6 1.7946595 0.9496930 3 STRETCH 2 3 2.4463938 1.2945759 4 STRETCH 3 4 2.4348263 1.2884547 5 STRETCH 3 7 2.0335589 1.0761131 6 STRETCH 4 5 4.4476054 2.3535716 7 STRETCH 4 9 2.0170478 1.0673758 8 STRETCH 5 6 2.5050381 1.3256092 9 STRETCH 5 8 2.0679040 1.0942878 10 BEND 1 2 3 2.7980310 160.3153675 11 BEND 1 6 5 1.8821989 107.8420539 12 BEND 2 1 6 1.8079373 103.5871789 13 BEND 2 3 4 1.9680177 112.7591068 14 BEND 2 3 7 2.1262890 121.8273883 15 BEND 3 4 5 1.4710959 84.2875868 16 BEND 3 4 9 2.6486156 151.7544940 17 BEND 4 3 7 2.1888786 125.4135049 18 BEND 4 5 6 2.6390898 151.2087061 19 BEND 4 5 8 1.8311136 104.9150795 20 BEND 5 4 9 2.1634738 123.9579192 21 BEND 6 5 8 1.8129820 103.8762144 22 TORSION 1 2 3 4 0.0000000 0.0000000 23 TORSION 1 6 5 4 0.0000000 0.0000000 24 TORSION 2 1 6 5 0.0000000 0.0000000 25 TORSION 2 3 4 5 0.0000000 0.0000000 26 TORSION 3 2 1 6 0.0000000 0.0000000 27 TORSION 3 4 5 6 0.0000000 0.0000000 28 TORSION 7 3 4 9 0.0000000 0.0000000 29 TORSION 8 5 4 9 0.0000000 0.0000000 30 PLA.BEND 1 2 3 7 0.0000000 0.0000000 31 PLA.BEND 1 6 5 8 0.0000000 0.0000000 32 PLA.BEND 2 3 4 9 0.0000000 0.0000000 33 PLA.BEND 3 4 5 8 0.0000000 0.0000000 34 PLA.BEND 5 4 3 7 0.0000000 0.0000000 35 PLA.BEND 6 5 4 9 0.0000000 0.0000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ HYDROGEN OXYGEN CARBON CARBON 1 HYDROGEN 0.0000000 1.9710665 * 3.2196558 3.6863638 2 OXYGEN 1.9710665 * 0.0000000 1.2945759 * 2.1509535 * 3 CARBON 3.2196558 1.2945759 * 0.0000000 1.2884547 * 4 CARBON 3.6863638 2.1509535 * 1.2884547 * 0.0000000 5 CARBON 1.8521902 * 1.9329232 * 2.5682171 * 2.3535716 * 6 OXYGEN 0.9496930 * 2.3804484 * 3.4476703 3.5728143 7 HYDROGEN 4.0390678 2.0744380 * 1.0761131 * 2.1035781 * 8 HYDROGEN 2.7198073 * 3.0006557 3.4290082 2.8394644 * 9 HYDROGEN 4.6353750 3.2150848 2.2852627 * 1.0673758 * CARBON OXYGEN HYDROGEN HYDROGEN 1 HYDROGEN 1.8521902 * 0.9496930 * 4.0390678 2.7198073 * 2 OXYGEN 1.9329232 * 2.3804484 * 2.0744380 * 3.0006557 3 CARBON 2.5682171 * 3.4476703 1.0761131 * 3.4290082 4 CARBON 2.3535716 * 3.5728143 2.1035781 * 2.8394644 * 5 CARBON 0.0000000 1.3256092 * 3.6299134 1.0942878 * 6 OXYGEN 1.3256092 * 0.0000000 4.4098325 1.9106242 * 7 HYDROGEN 3.6299134 4.4098325 0.0000000 4.5046735 8 HYDROGEN 1.0942878 * 1.9106242 * 4.5046735 0.0000000 9 HYDROGEN 3.0797854 4.3848085 2.8764558 * 3.2360250 HYDROGEN 1 HYDROGEN 4.6353750 2 OXYGEN 3.2150848 3 CARBON 2.2852627 * 4 CARBON 1.0673758 * 5 CARBON 3.0797854 6 OXYGEN 4.3848085 7 HYDROGEN 2.8764558 * 8 HYDROGEN 3.2360250 9 HYDROGEN 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.07 , TOTAL = 6221.2 SECONDS ( 103.7 MIN) WALL CLOCK TIME: STEP = 0.23 , TOTAL = 11838.0 SECONDS ( 197.3 MIN) CPU UTILIZATION: STEP = 30.03%, TOTAL = 52.55% CONDITION NUMBER OF OVERLAP MATRIX IS: 3.19451764E+00 ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.23 , TOTAL = 6221.4 SECONDS ( 103.7 MIN) WALL CLOCK TIME: STEP = 0.65 , TOTAL = 11838.7 SECONDS ( 197.3 MIN) CPU UTILIZATION: STEP = 35.39%, TOTAL = 52.55% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.170105509 -265.170105509 0.004233 8.181E-05 1 0.0000 2 -265.170310645 -0.000205136 0.003490 1.052E-04 1 0.0000 3 -265.170382567 -0.000071921 0.001542 9.204E-05 1 0.0000 4 -265.170414726 -0.000032159 0.001367 1.225E-04 1 0.0000 5 -265.170435838 -0.000021112 0.000518 3.074E-05 1 0.0000 6 -265.170439634 -0.000003796 0.000239 5.149E-06 1 0.0000 7 -265.170440073 -0.000000439 0.000058 2.099E-06 1 0.0000 8 -265.170440153 -0.000000080 0.000033 7.070E-07 1 0.0000 9 -265.170440166 -0.000000012 0.000019 1.412E-07 1 0.0000 10 -265.170440168 -0.000000002 0.000005 3.945E-08 1 0.0000 11 -265.170440168 0.000000000 0.000001 1.086E-08 1 0.0000 12 -265.170440168 0.000000000 0.000001 2.633E-09 1 0.0000 13 -265.170440168 0.000000000 0.000000 3.302E-10 1 0.0000 14 -265.170440168 0.000000000 0.000000 1.260E-11 1 0.0000 15 -265.170440168 0.000000000 0.000000 4.452E-13 1 0.0000 16 -265.170440168 0.000000000 0.000000 2.727E-14 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1704401684 AFTER 16 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 17.67 , TOTAL = 6239.1 SECONDS ( 104.0 MIN) WALL CLOCK TIME: STEP = 31.27 , TOTAL = 11870.0 SECONDS ( 197.8 MIN) CPU UTILIZATION: STEP = 56.51%, TOTAL = 52.56% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.28 , TOTAL = 6239.4 SECONDS ( 104.0 MIN) WALL CLOCK TIME: STEP = 0.28 , TOTAL = 11870.2 SECONDS ( 197.8 MIN) CPU UTILIZATION: STEP = 99.86%, TOTAL = 52.56% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.32 , TOTAL = 6239.7 SECONDS ( 104.0 MIN) WALL CLOCK TIME: STEP = 0.31 , TOTAL = 11870.6 SECONDS ( 197.8 MIN) CPU UTILIZATION: STEP = 102.52%, TOTAL = 52.56% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.170504250 -265.170504250 0.000086 2.086E-08 1 0.0000 2 -265.170504276 -0.000000026 0.000023 8.560E-09 1 0.0000 3 -265.170504283 -0.000000007 0.000012 1.005E-08 1 0.0000 4 -265.170504286 -0.000000003 0.000012 1.691E-09 1 0.0000 5 -265.170504286 -0.000000001 0.000007 1.960E-09 1 0.0000 6 -265.170504287 0.000000000 0.000004 3.688E-09 1 0.0000 7 -265.170504287 0.000000000 0.000001 2.834E-10 1 0.0000 8 -265.170504287 0.000000000 0.000001 1.601E-10 1 0.0000 9 -265.170504287 0.000000000 0.000000 6.241E-12 1 0.0000 10 -265.170504287 0.000000000 0.000000 5.251E-13 1 0.0000 11 -265.170504287 0.000000000 0.000000 3.522E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1705042870 AFTER 11 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 10.74 , TOTAL = 6250.4 SECONDS ( 104.2 MIN) WALL CLOCK TIME: STEP = 21.46 , TOTAL = 11892.0 SECONDS ( 198.2 MIN) CPU UTILIZATION: STEP = 50.04%, TOTAL = 52.56% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.07 , TOTAL = 6250.5 SECONDS ( 104.2 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 11892.3 SECONDS ( 198.2 MIN) CPU UTILIZATION: STEP = 24.27%, TOTAL = 52.56% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.08 , TOTAL = 6250.6 SECONDS ( 104.2 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 11892.6 SECONDS ( 198.2 MIN) CPU UTILIZATION: STEP = 27.77%, TOTAL = 52.56% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.170568353 -265.170568353 0.000109 2.731E-08 1 0.0000 2 -265.170568387 -0.000000035 0.000027 7.571E-09 1 0.0000 3 -265.170568396 -0.000000009 0.000016 1.015E-08 1 0.0000 4 -265.170568400 -0.000000004 0.000013 2.621E-09 1 0.0000 5 -265.170568401 -0.000000001 0.000009 3.863E-09 1 0.0000 6 -265.170568401 0.000000000 0.000003 2.778E-09 1 0.0000 7 -265.170568401 0.000000000 0.000001 5.400E-10 1 0.0000 8 -265.170568401 0.000000000 0.000001 1.384E-10 1 0.0000 9 -265.170568401 0.000000000 0.000000 8.915E-12 1 0.0000 10 -265.170568401 0.000000000 0.000000 1.017E-12 1 0.0000 11 -265.170568401 0.000000000 0.000000 4.232E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1705684013 AFTER 11 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 11.89 , TOTAL = 6262.5 SECONDS ( 104.4 MIN) WALL CLOCK TIME: STEP = 21.46 , TOTAL = 11914.1 SECONDS ( 198.6 MIN) CPU UTILIZATION: STEP = 55.41%, TOTAL = 52.56% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.15 , TOTAL = 6262.6 SECONDS ( 104.4 MIN) WALL CLOCK TIME: STEP = 0.31 , TOTAL = 11914.4 SECONDS ( 198.6 MIN) CPU UTILIZATION: STEP = 47.69%, TOTAL = 52.56% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.16 , TOTAL = 6262.8 SECONDS ( 104.4 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 11914.7 SECONDS ( 198.6 MIN) CPU UTILIZATION: STEP = 55.54%, TOTAL = 52.56% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.170376022 -265.170376022 0.000180 6.997E-08 1 0.0000 2 -265.170376112 -0.000000090 0.000052 2.045E-08 1 0.0000 3 -265.170376137 -0.000000025 0.000027 2.907E-08 1 0.0000 4 -265.170376147 -0.000000011 0.000024 9.210E-09 1 0.0000 5 -265.170376150 -0.000000002 0.000018 1.040E-08 1 0.0000 6 -265.170376151 -0.000000002 0.000007 1.058E-08 1 0.0000 7 -265.170376152 -0.000000001 0.000003 1.604E-09 1 0.0000 8 -265.170376152 0.000000000 0.000002 4.700E-10 1 0.0000 9 -265.170376152 0.000000000 0.000001 2.958E-11 1 0.0000 10 -265.170376152 0.000000000 0.000000 4.106E-12 1 0.0000 11 -265.170376152 0.000000000 0.000000 1.515E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1703761522 AFTER 11 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 11.03 , TOTAL = 6273.8 SECONDS ( 104.6 MIN) WALL CLOCK TIME: STEP = 21.15 , TOTAL = 11935.8 SECONDS ( 198.9 MIN) CPU UTILIZATION: STEP = 52.14%, TOTAL = 52.56% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.15 , TOTAL = 6274.0 SECONDS ( 104.6 MIN) WALL CLOCK TIME: STEP = 0.32 , TOTAL = 11936.1 SECONDS ( 198.9 MIN) CPU UTILIZATION: STEP = 46.51%, TOTAL = 52.56% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.17 , TOTAL = 6274.1 SECONDS ( 104.6 MIN) WALL CLOCK TIME: STEP = 0.31 , TOTAL = 11936.4 SECONDS ( 198.9 MIN) CPU UTILIZATION: STEP = 55.01%, TOTAL = 52.56% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.170312045 -265.170312045 0.000031 6.698E-09 1 0.0000 2 -265.170312050 -0.000000005 0.000013 2.328E-09 1 0.0000 3 -265.170312051 -0.000000001 0.000006 1.374E-09 1 0.0000 4 -265.170312052 0.000000000 0.000003 2.760E-10 1 0.0000 5 -265.170312052 0.000000000 0.000003 2.406E-10 1 0.0000 6 -265.170312052 0.000000000 0.000002 3.502E-10 1 0.0000 7 -265.170312052 0.000000000 0.000001 1.127E-10 1 0.0000 8 -265.170312052 0.000000000 0.000000 4.558E-11 1 0.0000 9 -265.170312052 0.000000000 0.000000 3.688E-12 1 0.0000 10 -265.170312052 0.000000000 0.000000 3.618E-13 1 0.0000 11 -265.170312052 0.000000000 0.000000 4.859E-14 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1703120519 AFTER 11 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 11.24 , TOTAL = 6285.4 SECONDS ( 104.8 MIN) WALL CLOCK TIME: STEP = 23.40 , TOTAL = 11959.8 SECONDS ( 199.3 MIN) CPU UTILIZATION: STEP = 48.03%, TOTAL = 52.55% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.16 , TOTAL = 6285.5 SECONDS ( 104.8 MIN) WALL CLOCK TIME: STEP = 0.31 , TOTAL = 11960.2 SECONDS ( 199.3 MIN) CPU UTILIZATION: STEP = 50.88%, TOTAL = 52.55% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.17 , TOTAL = 6285.7 SECONDS ( 104.8 MIN) WALL CLOCK TIME: STEP = 0.32 , TOTAL = 11960.5 SECONDS ( 199.3 MIN) CPU UTILIZATION: STEP = 53.11%, TOTAL = 52.55% Norm(a2) = 0.2131650787 Norm(b2) = 0.1732172778 Norm(a1) = 0.2298318815 Norm(b1) = 0.1536675936 Alpha(a2,b2) = 0.7229220881 Alpha(a1,b1) = 0.8654947193 Alpha(a1,a2) = 0.9935887054 Alpha(b1,b2) = 0.9866796746 Alpha(a1,b2) = 0.7763395090 Alpha(a2,b1) = 0.8227984054 Lambda 1 = 0.3548925032 Lambda 2 = 1.3499490671 Lambda sc = 1.3663379170 Lambda = 1.3663379170 DELTA ENERGY IS 0.000210445648 NSERCH=103 ENERGY= -265.2555539 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 HYDROGEN 1.0 0.0201120 -0.0094511 0.0000000 2 OXYGEN 8.0 -0.0082152 0.1003606 0.0000000 3 CARBON 6.0 -0.0478748 -0.0994483 0.0000000 4 CARBON 6.0 0.1171383 0.0600089 0.0000000 5 CARBON 6.0 0.0043550 0.0229918 0.0000000 6 OXYGEN 8.0 -0.0061287 -0.0855424 0.0000000 7 HYDROGEN 1.0 -0.0027019 -0.0201727 0.0000000 8 HYDROGEN 1.0 -0.0428054 0.0292835 0.0000000 9 HYDROGEN 1.0 -0.0338793 0.0019698 0.0000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 SYM.CRD. 2.2520981 -0.0160196 2 SYM.CRD. -0.1172662 0.0272794 3 SYM.CRD. 0.3470532 -0.0089148 4 SYM.CRD. -0.2888853 0.0368831 5 SYM.CRD. -3.3614479 -0.0092474 6 SYM.CRD. -1.4828539 0.1084748 7 SYM.CRD. 0.0000000 0.0000000 8 SYM.CRD. 0.0000000 0.0000000 9 SYM.CRD. -0.6115866 -0.0405152 10 SYM.CRD. 0.1686723 -0.0294784 11 SYM.CRD. 0.0000000 0.0000000 12 SYM.CRD. -0.6867181 -0.0323704 13 SYM.CRD. -0.0351655 0.0031522 14 SYM.CRD. 0.2130638 -0.0422967 15 SYM.CRD. -0.0505266 -0.0401684 16 SYM.CRD. -0.0207650 -0.0687420 17 SYM.CRD. 0.1829499 0.0668529 18 SYM.CRD. 0.0000000 0.0000000 19 SYM.CRD. 0.6434664 0.0070408 20 SYM.CRD. 0.0000000 0.0000000 21 SYM.CRD. 0.0000000 0.0000000 MAXIMUM GRADIENT = 0.1084748 RMS GRADIENT = 0.0381151 HESSIAN UPDATED USING THE BFGS FORMULA RADIUS OF STEP TAKEN= 0.05909 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00006875 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 5 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 6 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 7 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 8 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 9 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 10 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 11 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 12 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00448778 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.10709294 TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.25 , TOTAL = 6285.9 SECONDS ( 104.8 MIN) WALL CLOCK TIME: STEP = 0.51 , TOTAL = 11961.0 SECONDS ( 199.3 MIN) CPU UTILIZATION: STEP = 49.09%, TOTAL = 52.55% NSERCH= 104 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -1.2637681210 0.5782467630 0.0000000000 OXYGEN 8.0 0.2954976077 -0.5896483354 0.0000000000 CARBON 6.0 1.0135358062 -1.6689645388 0.0000000000 CARBON 6.0 0.3153644554 -2.7560706468 0.0000000000 CARBON 6.0 -1.4967347315 -1.2516356114 0.0000000000 OXYGEN 8.0 -1.9928410678 -0.0283369156 0.0000000000 HYDROGEN 1.0 2.0904936424 -1.6262439047 0.0000000000 HYDROGEN 1.0 -2.3794134720 -1.8985460857 0.0000000000 HYDROGEN 1.0 0.2241948111 -3.8194227542 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -1.2637681210 0.5782467630 0.0000000000 OXYGEN 8.0 0.2954976077 -0.5896483354 0.0000000000 CARBON 6.0 1.0135358062 -1.6689645388 0.0000000000 CARBON 6.0 0.3153644554 -2.7560706468 0.0000000000 CARBON 6.0 -1.4967347315 -1.2516356114 0.0000000000 OXYGEN 8.0 -1.9928410678 -0.0283369156 0.0000000000 HYDROGEN 1.0 2.0904936424 -1.6262439047 0.0000000000 HYDROGEN 1.0 -2.3794134720 -1.8985460857 0.0000000000 HYDROGEN 1.0 0.2241948111 -3.8194227542 0.0000000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 1 2 3.6814698 1.9481500 2 STRETCH 1 6 1.7922446 0.9484151 3 STRETCH 2 3 2.4497310 1.2963419 4 STRETCH 3 4 2.4415106 1.2919918 5 STRETCH 3 7 2.0367558 1.0778048 6 STRETCH 4 5 4.4507072 2.3552130 7 STRETCH 4 9 2.0168163 1.0672533 8 STRETCH 5 6 2.4945680 1.3200686 9 STRETCH 5 8 2.0680329 1.0943559 10 BEND 1 2 3 2.8006952 160.4680167 11 BEND 1 6 5 1.8794632 107.6853076 12 BEND 2 1 6 1.8047830 103.4064465 13 BEND 2 3 4 1.9836636 113.6555496 14 BEND 2 3 7 2.1181853 121.3630756 15 BEND 3 4 5 1.4487933 83.0097393 16 BEND 3 4 9 2.6562284 152.1906755 17 BEND 4 3 7 2.1813365 124.9813748 18 BEND 4 5 6 2.6489724 151.7749403 19 BEND 4 5 8 1.8162330 104.0624883 20 BEND 5 4 9 2.1781637 124.7995852 21 BEND 6 5 8 1.8179798 104.1625714 22 TORSION 1 2 3 4 0.0000000 0.0000000 23 TORSION 1 6 5 4 0.0000000 0.0000000 24 TORSION 2 1 6 5 0.0000000 0.0000000 25 TORSION 2 3 4 5 0.0000000 0.0000000 26 TORSION 3 2 1 6 0.0000000 0.0000000 27 TORSION 3 4 5 6 0.0000000 0.0000000 28 TORSION 7 3 4 9 0.0000000 0.0000000 29 TORSION 8 5 4 9 0.0000000 0.0000000 30 PLA.BEND 1 2 3 7 0.0000000 0.0000000 31 PLA.BEND 1 6 5 8 0.0000000 0.0000000 32 PLA.BEND 2 3 4 9 0.0000000 0.0000000 33 PLA.BEND 3 4 5 8 0.0000000 0.0000000 34 PLA.BEND 5 4 3 7 0.0000000 0.0000000 35 PLA.BEND 6 5 4 9 0.0000000 0.0000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ HYDROGEN OXYGEN CARBON CARBON 1 HYDROGEN 0.0000000 1.9481500 * 3.1993862 3.6893539 2 OXYGEN 1.9481500 * 0.0000000 1.2963419 * 2.1665134 * 3 CARBON 3.1993862 1.2963419 * 0.0000000 1.2919918 * 4 CARBON 3.6893539 2.1665134 * 1.2919918 * 0.0000000 5 CARBON 1.8446525 * 1.9105821 * 2.5447243 * 2.3552130 * 6 OXYGEN 0.9484151 * 2.3561758 * 3.4249031 3.5732820 7 HYDROGEN 4.0138325 2.0728100 * 1.0778048 * 2.1041844 * 8 HYDROGEN 2.7164623 * 2.9779796 * 3.4007076 2.8279279 * 9 HYDROGEN 4.6425780 3.2305614 2.2907487 * 1.0672533 * CARBON OXYGEN HYDROGEN HYDROGEN 1 HYDROGEN 1.8446525 * 0.9484151 * 4.0138325 2.7164623 * 2 OXYGEN 1.9105821 * 2.3561758 * 2.0728100 * 2.9779796 * 3 CARBON 2.5447243 * 3.4249031 1.0778048 * 3.4007076 4 CARBON 2.3552130 * 3.5732820 2.1041844 * 2.8279279 * 5 CARBON 0.0000000 1.3200686 * 3.6067352 1.0943559 * 6 OXYGEN 1.3200686 * 0.0000000 4.3848522 1.9097436 * 7 HYDROGEN 3.6067352 4.3848522 0.0000000 4.4781936 8 HYDROGEN 1.0943559 * 1.9097436 * 4.4781936 0.0000000 9 HYDROGEN 3.0911372 4.3917627 2.8797751 * 3.2355128 HYDROGEN 1 HYDROGEN 4.6425780 2 OXYGEN 3.2305614 3 CARBON 2.2907487 * 4 CARBON 1.0672533 * 5 CARBON 3.0911372 6 OXYGEN 4.3917627 7 HYDROGEN 2.8797751 * 8 HYDROGEN 3.2355128 9 HYDROGEN 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.11 , TOTAL = 6286.1 SECONDS ( 104.8 MIN) WALL CLOCK TIME: STEP = 0.21 , TOTAL = 11961.2 SECONDS ( 199.4 MIN) CPU UTILIZATION: STEP = 52.68%, TOTAL = 52.55% CONDITION NUMBER OF OVERLAP MATRIX IS: 3.19187861E+00 ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.23 , TOTAL = 6286.3 SECONDS ( 104.8 MIN) WALL CLOCK TIME: STEP = 0.46 , TOTAL = 11961.7 SECONDS ( 199.4 MIN) CPU UTILIZATION: STEP = 49.79%, TOTAL = 52.55% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.170820581 -265.170820581 0.005400 1.047E-04 1 0.0000 2 -265.171052689 -0.000232108 0.004553 1.860E-04 1 0.0000 3 -265.171157285 -0.000104596 0.001800 1.454E-04 1 0.0000 4 -265.171202115 -0.000044830 0.001383 1.552E-04 1 0.0000 5 -265.171228630 -0.000026515 0.000526 3.428E-05 1 0.0000 6 -265.171232686 -0.000004056 0.000184 6.597E-06 1 0.0000 7 -265.171233129 -0.000000444 0.000071 3.421E-06 1 0.0000 8 -265.171233212 -0.000000082 0.000023 1.220E-06 1 0.0000 9 -265.171233223 -0.000000012 0.000014 3.110E-07 1 0.0000 10 -265.171233226 -0.000000002 0.000007 9.850E-08 1 0.0000 11 -265.171233226 -0.000000001 0.000002 1.844E-08 1 0.0000 12 -265.171233227 0.000000000 0.000001 2.367E-09 1 0.0000 13 -265.171233227 0.000000000 0.000000 1.739E-10 1 0.0000 14 -265.171233227 0.000000000 0.000000 4.465E-12 1 0.0000 15 -265.171233227 0.000000000 0.000000 8.015E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1712332266 AFTER 15 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 13.70 , TOTAL = 6300.0 SECONDS ( 105.0 MIN) WALL CLOCK TIME: STEP = 29.31 , TOTAL = 11991.0 SECONDS ( 199.8 MIN) CPU UTILIZATION: STEP = 46.75%, TOTAL = 52.54% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.10 , TOTAL = 6300.1 SECONDS ( 105.0 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 11991.3 SECONDS ( 199.9 MIN) CPU UTILIZATION: STEP = 34.29%, TOTAL = 52.54% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.11 , TOTAL = 6300.2 SECONDS ( 105.0 MIN) WALL CLOCK TIME: STEP = 0.32 , TOTAL = 11991.6 SECONDS ( 199.9 MIN) CPU UTILIZATION: STEP = 34.04%, TOTAL = 52.54% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.171297090 -265.171297090 0.000022 8.497E-09 1 0.0000 2 -265.171297094 -0.000000004 0.000014 6.063E-09 1 0.0000 3 -265.171297096 -0.000000002 0.000007 2.691E-09 1 0.0000 4 -265.171297097 -0.000000001 0.000004 5.472E-10 1 0.0000 5 -265.171297097 0.000000000 0.000002 4.835E-10 1 0.0000 6 -265.171297097 0.000000000 0.000002 2.350E-10 1 0.0000 7 -265.171297097 0.000000000 0.000001 2.711E-10 1 0.0000 8 -265.171297097 0.000000000 0.000000 4.595E-11 1 0.0000 9 -265.171297097 0.000000000 0.000000 7.313E-12 1 0.0000 10 -265.171297097 0.000000000 0.000000 9.276E-13 1 0.0000 11 -265.171297097 0.000000000 0.000000 2.220E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1712970968 AFTER 11 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 11.59 , TOTAL = 6311.8 SECONDS ( 105.2 MIN) WALL CLOCK TIME: STEP = 22.59 , TOTAL = 12014.2 SECONDS ( 200.2 MIN) CPU UTILIZATION: STEP = 51.31%, TOTAL = 52.54% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.29 , TOTAL = 6312.1 SECONDS ( 105.2 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 12014.5 SECONDS ( 200.2 MIN) CPU UTILIZATION: STEP = 100.10%, TOTAL = 52.54% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.32 , TOTAL = 6312.4 SECONDS ( 105.2 MIN) WALL CLOCK TIME: STEP = 0.31 , TOTAL = 12014.8 SECONDS ( 200.2 MIN) CPU UTILIZATION: STEP = 104.56%, TOTAL = 52.54% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.171360882 -265.171360882 0.000045 1.181E-08 1 0.0000 2 -265.171360895 -0.000000013 0.000037 4.410E-08 1 0.0000 3 -265.171360904 -0.000000010 0.000021 4.254E-09 1 0.0000 4 -265.171360910 -0.000000005 0.000015 1.035E-08 1 0.0000 5 -265.171360912 -0.000000003 0.000008 3.929E-09 1 0.0000 6 -265.171360913 -0.000000001 0.000007 9.923E-09 1 0.0000 7 -265.171360914 -0.000000001 0.000002 1.524E-09 1 0.0000 8 -265.171360914 0.000000000 0.000001 3.550E-10 1 0.0000 9 -265.171360914 0.000000000 0.000000 4.365E-11 1 0.0000 10 -265.171360914 0.000000000 0.000000 8.908E-12 1 0.0000 11 -265.171360914 0.000000000 0.000000 6.937E-13 1 0.0000 12 -265.171360914 0.000000000 0.000000 1.956E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1713609138 AFTER 12 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 12.49 , TOTAL = 6324.9 SECONDS ( 105.4 MIN) WALL CLOCK TIME: STEP = 22.87 , TOTAL = 12037.6 SECONDS ( 200.6 MIN) CPU UTILIZATION: STEP = 54.61%, TOTAL = 52.54% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.10 , TOTAL = 6325.0 SECONDS ( 105.4 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 12037.9 SECONDS ( 200.6 MIN) CPU UTILIZATION: STEP = 34.54%, TOTAL = 52.54% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.13 , TOTAL = 6325.1 SECONDS ( 105.4 MIN) WALL CLOCK TIME: STEP = 0.34 , TOTAL = 12038.3 SECONDS ( 200.6 MIN) CPU UTILIZATION: STEP = 38.79%, TOTAL = 52.54% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.171169337 -265.171169337 0.000155 5.819E-08 1 0.0000 2 -265.171169424 -0.000000088 0.000049 3.713E-08 1 0.0000 3 -265.171169454 -0.000000030 0.000038 9.566E-08 1 0.0000 4 -265.171169473 -0.000000018 0.000027 8.402E-09 1 0.0000 5 -265.171169477 -0.000000004 0.000014 1.220E-08 1 0.0000 6 -265.171169479 -0.000000002 0.000009 1.484E-08 1 0.0000 7 -265.171169479 -0.000000001 0.000004 2.123E-09 1 0.0000 8 -265.171169480 0.000000000 0.000002 8.514E-10 1 0.0000 9 -265.171169480 0.000000000 0.000001 6.594E-11 1 0.0000 10 -265.171169480 0.000000000 0.000000 5.730E-12 1 0.0000 11 -265.171169480 0.000000000 0.000000 2.263E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1711694797 AFTER 11 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 10.95 , TOTAL = 6336.1 SECONDS ( 105.6 MIN) WALL CLOCK TIME: STEP = 21.24 , TOTAL = 12059.5 SECONDS ( 201.0 MIN) CPU UTILIZATION: STEP = 51.55%, TOTAL = 52.54% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.34 , TOTAL = 6336.4 SECONDS ( 105.6 MIN) WALL CLOCK TIME: STEP = 0.34 , TOTAL = 12059.8 SECONDS ( 201.0 MIN) CPU UTILIZATION: STEP = 99.58%, TOTAL = 52.54% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.28 , TOTAL = 6336.7 SECONDS ( 105.6 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 12060.1 SECONDS ( 201.0 MIN) CPU UTILIZATION: STEP = 96.85%, TOTAL = 52.54% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.171105659 -265.171105659 0.000075 1.599E-08 1 0.0000 2 -265.171105683 -0.000000024 0.000034 1.437E-08 1 0.0000 3 -265.171105692 -0.000000009 0.000015 8.871E-09 1 0.0000 4 -265.171105696 -0.000000004 0.000008 4.736E-09 1 0.0000 5 -265.171105698 -0.000000001 0.000006 2.205E-09 1 0.0000 6 -265.171105698 0.000000000 0.000004 1.744E-09 1 0.0000 7 -265.171105698 0.000000000 0.000002 7.198E-10 1 0.0000 8 -265.171105698 0.000000000 0.000001 1.817E-10 1 0.0000 9 -265.171105698 0.000000000 0.000000 1.723E-11 1 0.0000 10 -265.171105698 0.000000000 0.000000 3.788E-12 1 0.0000 11 -265.171105698 0.000000000 0.000000 7.635E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1711056982 AFTER 11 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 12.24 , TOTAL = 6348.9 SECONDS ( 105.8 MIN) WALL CLOCK TIME: STEP = 21.88 , TOTAL = 12082.0 SECONDS ( 201.4 MIN) CPU UTILIZATION: STEP = 55.95%, TOTAL = 52.55% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.35 , TOTAL = 6349.3 SECONDS ( 105.8 MIN) WALL CLOCK TIME: STEP = 0.35 , TOTAL = 12082.4 SECONDS ( 201.4 MIN) CPU UTILIZATION: STEP = 100.74%, TOTAL = 52.55% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.32 , TOTAL = 6349.6 SECONDS ( 105.8 MIN) WALL CLOCK TIME: STEP = 0.31 , TOTAL = 12082.7 SECONDS ( 201.4 MIN) CPU UTILIZATION: STEP = 103.19%, TOTAL = 52.55% Norm(a2) = 0.2498226111 Norm(b2) = 0.1131265457 Norm(a1) = 0.2131650787 Norm(b1) = 0.1732172778 Alpha(a2,b2) = 0.9648273442 Alpha(a1,b1) = 0.7229220881 Alpha(a1,a2) = 0.8712431516 Alpha(b1,b2) = 0.9179418168 Alpha(a1,b2) = 0.9032168922 Alpha(a2,b1) = 0.9661933065 Lambda 1 = 1.2078722502 Lambda 2 = 2.3072026476 Lambda sc = 2.3019635391 Lambda = 2.3019635391 DELTA ENERGY IS 0.000264548962 NSERCH=104 ENERGY= -265.2557069 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 HYDROGEN 1.0 -0.0048928 -0.0062799 0.0000000 2 OXYGEN 8.0 0.0738367 -0.0229238 0.0000000 3 CARBON 6.0 -0.0283190 0.0971309 0.0000000 4 CARBON 6.0 -0.0556967 -0.0558871 0.0000000 5 CARBON 6.0 -0.0381768 -0.0379267 0.0000000 6 OXYGEN 8.0 0.0143299 0.0329040 0.0000000 7 HYDROGEN 1.0 0.0062306 0.0065593 0.0000000 8 HYDROGEN 1.0 0.0280728 -0.0141630 0.0000000 9 HYDROGEN 1.0 0.0046152 0.0005864 0.0000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 SYM.CRD. 2.2548603 0.0063989 2 SYM.CRD. -0.1197368 -0.0360077 3 SYM.CRD. 0.3316680 0.0082206 4 SYM.CRD. -0.2920106 0.0654262 5 SYM.CRD. -3.3533574 0.0194811 6 SYM.CRD. -1.4853664 -0.0375689 7 SYM.CRD. 0.0000000 0.0000000 8 SYM.CRD. 0.0000000 0.0000000 9 SYM.CRD. -0.6074518 -0.0353870 10 SYM.CRD. 0.1618455 0.0096391 11 SYM.CRD. 0.0000000 0.0000000 12 SYM.CRD. -0.6738340 0.0523157 13 SYM.CRD. -0.0295964 0.0120522 14 SYM.CRD. 0.2040622 0.0357964 15 SYM.CRD. -0.0601945 0.0468910 16 SYM.CRD. -0.0255121 0.0338708 17 SYM.CRD. 0.1725569 -0.0278825 18 SYM.CRD. 0.0000000 0.0000000 19 SYM.CRD. 0.6524119 0.0177619 20 SYM.CRD. 0.0000000 0.0000000 21 SYM.CRD. 0.0000000 0.0000000 MAXIMUM GRADIENT = 0.0654262 RMS GRADIENT = 0.0288050 HESSIAN UPDATED USING THE BFGS FORMULA RADIUS OF STEP TAKEN= 0.08806 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00016059 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 5 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 6 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 7 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 8 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 9 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 10 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 11 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 12 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 13 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 14 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 15 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 16 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 17 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 18 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 19 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 20 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 21 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 22 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 23 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 24 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 25 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 26 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 27 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 28 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 29 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 30 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00369584 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.06478393 TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 1.44 , TOTAL = 6351.0 SECONDS ( 105.9 MIN) WALL CLOCK TIME: STEP = 1.45 , TOTAL = 12084.1 SECONDS ( 201.4 MIN) CPU UTILIZATION: STEP = 99.57%, TOTAL = 52.56% NSERCH= 105 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -1.2509685483 0.5765931541 0.0000000000 OXYGEN 8.0 0.2735852591 -0.5857569147 0.0000000000 CARBON 6.0 0.9966661413 -1.6625491879 0.0000000000 CARBON 6.0 0.3133391112 -2.7665261660 0.0000000000 CARBON 6.0 -1.4722136643 -1.2445002672 0.0000000000 OXYGEN 8.0 -1.9773285068 -0.0352569193 0.0000000000 HYDROGEN 1.0 2.0748807250 -1.6101928854 0.0000000000 HYDROGEN 1.0 -2.3621861922 -1.8887130896 0.0000000000 HYDROGEN 1.0 0.2443616114 -3.8324410957 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -1.2509685483 0.5765931541 0.0000000000 OXYGEN 8.0 0.2735852591 -0.5857569147 0.0000000000 CARBON 6.0 0.9966661413 -1.6625491879 0.0000000000 CARBON 6.0 0.3133391112 -2.7665261660 0.0000000000 CARBON 6.0 -1.4722136643 -1.2445002672 0.0000000000 OXYGEN 8.0 -1.9773285068 -0.0352569193 0.0000000000 HYDROGEN 1.0 2.0748807250 -1.6101928854 0.0000000000 HYDROGEN 1.0 -2.3621861922 -1.8887130896 0.0000000000 HYDROGEN 1.0 0.2443616114 -3.8324410957 0.0000000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 1 2 3.6228181 1.9171129 2 STRETCH 1 6 1.7947018 0.9497154 3 STRETCH 2 3 2.4510610 1.2970457 4 STRETCH 3 4 2.4535172 1.2983455 5 STRETCH 3 7 2.0399309 1.0794850 6 STRETCH 4 5 4.4337182 2.3462228 7 STRETCH 4 9 2.0185003 1.0681444 8 STRETCH 5 6 2.4764861 1.3105001 9 STRETCH 5 8 2.0761728 1.0986634 10 BEND 1 2 3 2.8135497 161.2045220 11 BEND 1 6 5 1.8751519 107.4382916 12 BEND 2 1 6 1.7901535 102.5682378 13 BEND 2 3 4 1.9959915 114.3618893 14 BEND 2 3 7 2.1136269 121.1019020 15 BEND 3 4 5 1.4191542 81.3115462 16 BEND 3 4 9 2.6519642 151.9463578 17 BEND 4 3 7 2.1735669 124.5362087 18 BEND 4 5 6 2.6723698 153.1155130 19 BEND 4 5 8 1.8091416 103.6561798 20 BEND 5 4 9 2.2120669 126.7420960 21 BEND 6 5 8 1.8016738 103.2283071 22 TORSION 1 2 3 4 0.0000000 0.0000000 23 TORSION 1 6 5 4 0.0000000 0.0000000 24 TORSION 2 1 6 5 0.0000000 0.0000000 25 TORSION 2 3 4 5 0.0000000 0.0000000 26 TORSION 3 2 1 6 0.0000000 0.0000000 27 TORSION 3 4 5 6 0.0000000 0.0000000 28 TORSION 7 3 4 9 0.0000000 0.0000000 29 TORSION 8 5 4 9 0.0000000 0.0000000 30 PLA.BEND 1 2 3 7 0.0000000 0.0000000 31 PLA.BEND 1 6 5 8 0.0000000 0.0000000 32 PLA.BEND 2 3 4 9 0.0000000 0.0000000 33 PLA.BEND 3 4 5 8 0.0000000 0.0000000 34 PLA.BEND 5 4 3 7 0.0000000 0.0000000 35 PLA.BEND 6 5 4 9 0.0000000 0.0000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ HYDROGEN OXYGEN CARBON CARBON 1 HYDROGEN 0.0000000 1.9171129 * 3.1726361 3.6910033 2 OXYGEN 1.9171129 * 0.0000000 1.2970457 * 2.1811316 * 3 CARBON 3.1726361 1.2970457 * 0.0000000 1.2983455 * 4 CARBON 3.6910033 2.1811316 * 1.2983455 * 0.0000000 5 CARBON 1.8344838 * 1.8659466 * 2.5040232 * 2.3462228 * 6 OXYGEN 0.9497154 * 2.3172533 * 3.3900921 3.5646865 7 HYDROGEN 3.9803651 2.0722293 * 1.0794850 * 2.1071629 * 8 HYDROGEN 2.7041708 * 2.9402357 * 3.3664579 2.8158465 * 9 HYDROGEN 4.6557057 3.2468157 2.2966047 * 1.0681444 * CARBON OXYGEN HYDROGEN HYDROGEN 1 HYDROGEN 1.8344838 * 0.9497154 * 3.9803651 2.7041708 * 2 OXYGEN 1.8659466 * 2.3172533 * 2.0722293 * 2.9402357 * 3 CARBON 2.5040232 * 3.3900921 1.0794850 * 3.3664579 4 CARBON 2.3462228 * 3.5646865 2.1071629 * 2.8158465 * 5 CARBON 0.0000000 1.3105001 * 3.5658954 1.0986634 * 6 OXYGEN 1.3105001 * 0.0000000 4.3475077 1.8929911 * 7 HYDROGEN 3.5658954 4.3475077 0.0000000 4.4457999 8 HYDROGEN 1.0986634 * 1.8929911 * 4.4457999 0.0000000 9 HYDROGEN 3.1054900 4.3993766 2.8790949 * 3.2514874 HYDROGEN 1 HYDROGEN 4.6557057 2 OXYGEN 3.2468157 3 CARBON 2.2966047 * 4 CARBON 1.0681444 * 5 CARBON 3.1054900 6 OXYGEN 4.3993766 7 HYDROGEN 2.8790949 * 8 HYDROGEN 3.2514874 9 HYDROGEN 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.28 , TOTAL = 6351.3 SECONDS ( 105.9 MIN) WALL CLOCK TIME: STEP = 0.27 , TOTAL = 12084.4 SECONDS ( 201.4 MIN) CPU UTILIZATION: STEP = 102.24%, TOTAL = 52.56% CONDITION NUMBER OF OVERLAP MATRIX IS: 3.18373163E+00 ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.58 , TOTAL = 6351.9 SECONDS ( 105.9 MIN) WALL CLOCK TIME: STEP = 0.57 , TOTAL = 12085.0 SECONDS ( 201.4 MIN) CPU UTILIZATION: STEP = 101.07%, TOTAL = 52.56% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.172191887 -265.172191887 0.007392 2.955E-04 1 0.0000 2 -265.172854120 -0.000662233 0.007413 4.838E-04 1 0.0000 3 -265.173129060 -0.000274940 0.003117 3.481E-04 1 0.0000 4 -265.173247529 -0.000118470 0.002434 3.384E-04 1 0.0000 5 -265.173314632 -0.000067102 0.000847 9.569E-05 1 0.0000 6 -265.173324054 -0.000009422 0.000243 1.769E-05 1 0.0000 7 -265.173324864 -0.000000810 0.000110 1.160E-05 1 0.0000 8 -265.173325048 -0.000000184 0.000029 3.704E-06 1 0.0000 9 -265.173325073 -0.000000025 0.000012 1.375E-06 1 0.0000 10 -265.173325079 -0.000000006 0.000009 4.186E-07 1 0.0000 11 -265.173325081 -0.000000002 0.000003 2.262E-08 1 0.0000 12 -265.173325081 0.000000000 0.000002 6.742E-10 1 0.0000 13 -265.173325081 0.000000000 0.000001 5.437E-11 1 0.0000 14 -265.173325081 0.000000000 0.000000 6.503E-12 1 0.0000 15 -265.173325081 0.000000000 0.000000 3.609E-12 1 0.0000 16 -265.173325081 0.000000000 0.000000 2.018E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1733250813 AFTER 16 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 17.87 , TOTAL = 6369.8 SECONDS ( 106.2 MIN) WALL CLOCK TIME: STEP = 32.84 , TOTAL = 12117.8 SECONDS ( 202.0 MIN) CPU UTILIZATION: STEP = 54.42%, TOTAL = 52.57% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.36 , TOTAL = 6370.1 SECONDS ( 106.2 MIN) WALL CLOCK TIME: STEP = 0.36 , TOTAL = 12118.2 SECONDS ( 202.0 MIN) CPU UTILIZATION: STEP = 101.00%, TOTAL = 52.57% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.35 , TOTAL = 6370.5 SECONDS ( 106.2 MIN) WALL CLOCK TIME: STEP = 0.34 , TOTAL = 12118.5 SECONDS ( 202.0 MIN) CPU UTILIZATION: STEP = 104.46%, TOTAL = 52.57% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.173388407 -265.173388407 0.000102 2.691E-08 1 0.0000 2 -265.173388438 -0.000000031 0.000025 6.241E-09 1 0.0000 3 -265.173388446 -0.000000008 0.000015 6.039E-09 1 0.0000 4 -265.173388449 -0.000000003 0.000010 1.835E-09 1 0.0000 5 -265.173388449 0.000000000 0.000006 2.202E-09 1 0.0000 6 -265.173388450 0.000000000 0.000003 1.000E-09 1 0.0000 7 -265.173388450 0.000000000 0.000001 5.605E-10 1 0.0000 8 -265.173388450 0.000000000 0.000001 7.168E-11 1 0.0000 9 -265.173388450 0.000000000 0.000000 1.172E-11 1 0.0000 10 -265.173388450 0.000000000 0.000000 1.439E-12 1 0.0000 11 -265.173388450 0.000000000 0.000000 6.259E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1733884496 AFTER 11 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 11.68 , TOTAL = 6382.2 SECONDS ( 106.4 MIN) WALL CLOCK TIME: STEP = 20.87 , TOTAL = 12139.4 SECONDS ( 202.3 MIN) CPU UTILIZATION: STEP = 55.97%, TOTAL = 52.57% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.14 , TOTAL = 6382.3 SECONDS ( 106.4 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 12139.6 SECONDS ( 202.3 MIN) CPU UTILIZATION: STEP = 48.71%, TOTAL = 52.57% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.15 , TOTAL = 6382.4 SECONDS ( 106.4 MIN) WALL CLOCK TIME: STEP = 0.28 , TOTAL = 12139.9 SECONDS ( 202.3 MIN) CPU UTILIZATION: STEP = 54.13%, TOTAL = 52.57% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.173451766 -265.173451766 0.000106 2.794E-08 1 0.0000 2 -265.173451799 -0.000000033 0.000025 6.319E-09 1 0.0000 3 -265.173451808 -0.000000008 0.000015 6.395E-09 1 0.0000 4 -265.173451810 -0.000000003 0.000010 2.136E-09 1 0.0000 5 -265.173451811 -0.000000001 0.000006 2.741E-09 1 0.0000 6 -265.173451811 0.000000000 0.000003 1.078E-09 1 0.0000 7 -265.173451811 0.000000000 0.000002 5.756E-10 1 0.0000 8 -265.173451811 0.000000000 0.000001 7.783E-11 1 0.0000 9 -265.173451811 0.000000000 0.000000 1.216E-11 1 0.0000 10 -265.173451811 0.000000000 0.000000 1.484E-12 1 0.0000 11 -265.173451811 0.000000000 0.000000 6.580E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1734518113 AFTER 11 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 12.34 , TOTAL = 6394.8 SECONDS ( 106.6 MIN) WALL CLOCK TIME: STEP = 21.65 , TOTAL = 12161.6 SECONDS ( 202.7 MIN) CPU UTILIZATION: STEP = 57.01%, TOTAL = 52.58% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.28 , TOTAL = 6395.1 SECONDS ( 106.6 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 12161.9 SECONDS ( 202.7 MIN) CPU UTILIZATION: STEP = 97.37%, TOTAL = 52.58% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.29 , TOTAL = 6395.4 SECONDS ( 106.6 MIN) WALL CLOCK TIME: STEP = 0.28 , TOTAL = 12162.1 SECONDS ( 202.7 MIN) CPU UTILIZATION: STEP = 105.04%, TOTAL = 52.58% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.173262039 -265.173262039 0.000168 6.788E-08 1 0.0000 2 -265.173262123 -0.000000084 0.000045 1.725E-08 1 0.0000 3 -265.173262145 -0.000000022 0.000025 1.905E-08 1 0.0000 4 -265.173262153 -0.000000008 0.000019 6.433E-09 1 0.0000 5 -265.173262154 -0.000000001 0.000013 6.041E-09 1 0.0000 6 -265.173262155 -0.000000001 0.000005 4.500E-09 1 0.0000 7 -265.173262155 0.000000000 0.000003 1.329E-09 1 0.0000 8 -265.173262155 0.000000000 0.000001 2.668E-10 1 0.0000 9 -265.173262155 0.000000000 0.000000 3.014E-11 1 0.0000 10 -265.173262155 0.000000000 0.000000 3.994E-12 1 0.0000 11 -265.173262155 0.000000000 0.000000 1.892E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1732621554 AFTER 11 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 10.52 , TOTAL = 6405.9 SECONDS ( 106.8 MIN) WALL CLOCK TIME: STEP = 22.66 , TOTAL = 12184.8 SECONDS ( 203.1 MIN) CPU UTILIZATION: STEP = 46.42%, TOTAL = 52.57% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.18 , TOTAL = 6406.1 SECONDS ( 106.8 MIN) WALL CLOCK TIME: STEP = 0.35 , TOTAL = 12185.1 SECONDS ( 203.1 MIN) CPU UTILIZATION: STEP = 51.65%, TOTAL = 52.57% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.17 , TOTAL = 6406.2 SECONDS ( 106.8 MIN) WALL CLOCK TIME: STEP = 0.33 , TOTAL = 12185.5 SECONDS ( 203.1 MIN) CPU UTILIZATION: STEP = 50.88%, TOTAL = 52.57% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.173199143 -265.173199143 0.000044 7.676E-09 1 0.0000 2 -265.173199151 -0.000000007 0.000011 1.253E-09 1 0.0000 3 -265.173199152 -0.000000001 0.000005 7.369E-10 1 0.0000 4 -265.173199152 0.000000000 0.000004 2.354E-10 1 0.0000 5 -265.173199152 0.000000000 0.000002 8.854E-11 1 0.0000 6 -265.173199152 0.000000000 0.000001 1.185E-10 1 0.0000 7 -265.173199152 0.000000000 0.000001 5.324E-11 1 0.0000 8 -265.173199152 0.000000000 0.000000 2.725E-11 1 0.0000 9 -265.173199152 0.000000000 0.000000 2.848E-12 1 0.0000 10 -265.173199152 0.000000000 0.000000 3.701E-13 1 0.0000 11 -265.173199152 0.000000000 0.000000 8.490E-14 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1731991524 AFTER 11 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 11.93 , TOTAL = 6418.2 SECONDS ( 107.0 MIN) WALL CLOCK TIME: STEP = 23.40 , TOTAL = 12208.9 SECONDS ( 203.5 MIN) CPU UTILIZATION: STEP = 50.99%, TOTAL = 52.57% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.14 , TOTAL = 6418.3 SECONDS ( 107.0 MIN) WALL CLOCK TIME: STEP = 0.28 , TOTAL = 12209.1 SECONDS ( 203.5 MIN) CPU UTILIZATION: STEP = 50.44%, TOTAL = 52.57% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.19 , TOTAL = 6418.5 SECONDS ( 107.0 MIN) WALL CLOCK TIME: STEP = 0.35 , TOTAL = 12209.5 SECONDS ( 203.5 MIN) CPU UTILIZATION: STEP = 54.59%, TOTAL = 52.57% Norm(a2) = 0.1689597746 Norm(b2) = 0.1873203416 Norm(a1) = 0.2498226111 Norm(b1) = 0.1131265457 Alpha(a2,b2) = 0.4695763372 Alpha(a1,b1) = 0.9648273442 Alpha(a1,a2) = 0.8056375457 Alpha(b1,b2) = 0.8018387219 Alpha(a1,b2) = 0.8737603079 Alpha(a2,b1) = 0.8958585369 Lambda 1 = -0.0802627998 Lambda 2 = 1.6395248215 Lambda sc = 1.6388243751 Lambda = 1.6388243751 DELTA ENERGY IS 0.000648839736 NSERCH=105 ENERGY= -265.2564354 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 HYDROGEN 1.0 0.0332029 -0.0113565 0.0000000 2 OXYGEN 8.0 -0.0146598 0.1899506 0.0000000 3 CARBON 6.0 -0.0586982 -0.1519272 0.0000000 4 CARBON 6.0 0.1327086 0.0906123 0.0000000 5 CARBON 6.0 0.0148955 0.0245444 0.0000000 6 OXYGEN 8.0 0.0112350 -0.1561500 0.0000000 7 HYDROGEN 1.0 -0.0037119 -0.0300078 0.0000000 8 HYDROGEN 1.0 -0.0713571 0.0449621 0.0000000 9 HYDROGEN 1.0 -0.0436149 -0.0006278 0.0000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 SYM.CRD. 2.2607766 -0.0209964 2 SYM.CRD. -0.1165872 0.0303548 3 SYM.CRD. 0.3098953 -0.0335436 4 SYM.CRD. -0.2989380 0.0926719 5 SYM.CRD. -3.3422004 -0.0200133 6 SYM.CRD. -1.4810029 0.1927179 7 SYM.CRD. 0.0000000 0.0000000 8 SYM.CRD. 0.0000000 0.0000000 9 SYM.CRD. -0.5978839 -0.0708670 10 SYM.CRD. 0.1572865 -0.0400732 11 SYM.CRD. 0.0000000 0.0000000 12 SYM.CRD. -0.6575709 -0.0222864 13 SYM.CRD. -0.0279062 0.0110835 14 SYM.CRD. 0.1907229 -0.0503568 15 SYM.CRD. -0.0691146 -0.0683227 16 SYM.CRD. -0.0364192 -0.1133923 17 SYM.CRD. 0.1460981 0.0870743 18 SYM.CRD. 0.0000000 0.0000000 19 SYM.CRD. 0.6501677 -0.0051612 20 SYM.CRD. 0.0000000 0.0000000 21 SYM.CRD. 0.0000000 0.0000000 MAXIMUM GRADIENT = 0.1927179 RMS GRADIENT = 0.0630699 HESSIAN UPDATED USING THE BFGS FORMULA RADIUS OF STEP TAKEN= 0.09853 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00028033 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000005 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 5 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 6 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 7 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 8 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 9 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.01149987 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.15742653 TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.16 , TOTAL = 6418.6 SECONDS ( 107.0 MIN) WALL CLOCK TIME: STEP = 0.32 , TOTAL = 12209.8 SECONDS ( 203.5 MIN) CPU UTILIZATION: STEP = 49.90%, TOTAL = 52.57% NSERCH= 106 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -1.2775249067 0.6029819104 0.0000000000 OXYGEN 8.0 0.2741641056 -0.5864658013 0.0000000000 CARBON 6.0 0.9933613193 -1.6625703228 0.0000000000 CARBON 6.0 0.3143624067 -2.7740351853 0.0000000000 CARBON 6.0 -1.4611471271 -1.2365201697 0.0000000000 OXYGEN 8.0 -1.9835859151 -0.0370670943 0.0000000000 HYDROGEN 1.0 2.0702540336 -1.6154401445 0.0000000000 HYDROGEN 1.0 -2.3645747631 -1.8673580370 0.0000000000 HYDROGEN 1.0 0.2634544850 -3.8403157186 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -1.2775249067 0.6029819104 0.0000000000 OXYGEN 8.0 0.2741641056 -0.5864658013 0.0000000000 CARBON 6.0 0.9933613193 -1.6625703228 0.0000000000 CARBON 6.0 0.3143624067 -2.7740351853 0.0000000000 CARBON 6.0 -1.4611471271 -1.2365201697 0.0000000000 OXYGEN 8.0 -1.9835859151 -0.0370670943 0.0000000000 HYDROGEN 1.0 2.0702540336 -1.6154401445 0.0000000000 HYDROGEN 1.0 -2.3645747631 -1.8673580370 0.0000000000 HYDROGEN 1.0 0.2634544850 -3.8403157186 0.0000000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 1 2 3.6946558 1.9551278 2 STRETCH 1 6 1.8008849 0.9529873 3 STRETCH 2 3 2.4458965 1.2943128 4 STRETCH 3 4 2.4612864 1.3024568 5 STRETCH 3 7 2.0369801 1.0779235 6 STRETCH 4 5 4.4383974 2.3486989 7 STRETCH 4 9 2.0172732 1.0674951 8 STRETCH 5 6 2.4723148 1.3082928 9 STRETCH 5 8 2.0822499 1.1018793 10 BEND 1 2 3 2.8139618 161.2281336 11 BEND 1 6 5 1.8964102 108.6563005 12 BEND 2 1 6 1.7511849 100.3355026 13 BEND 2 3 4 2.0040377 114.8229006 14 BEND 2 3 7 2.1162153 121.2502037 15 BEND 3 4 5 1.4055100 80.5297898 16 BEND 3 4 9 2.6409009 151.3124764 17 BEND 4 3 7 2.1629324 123.9268957 18 BEND 4 5 6 2.6952661 154.4273730 19 BEND 4 5 8 1.8183423 104.1833397 20 BEND 5 4 9 2.2367744 128.1577338 21 BEND 6 5 8 1.7695769 101.3892874 22 TORSION 1 2 3 4 0.0000000 0.0000000 23 TORSION 1 6 5 4 0.0000000 0.0000000 24 TORSION 2 1 6 5 0.0000000 0.0000000 25 TORSION 2 3 4 5 0.0000000 0.0000000 26 TORSION 3 2 1 6 0.0000000 0.0000000 27 TORSION 3 4 5 6 0.0000000 0.0000000 28 TORSION 7 3 4 9 0.0000000 0.0000009 29 TORSION 8 5 4 9 0.0000000 0.0000000 30 PLA.BEND 1 2 3 7 0.0000000 0.0000000 31 PLA.BEND 1 6 5 8 0.0000000 0.0000000 32 PLA.BEND 2 3 4 9 0.0000000 0.0000000 33 PLA.BEND 3 4 5 8 0.0000000 0.0000000 34 PLA.BEND 5 4 3 7 0.0000000 0.0000000 35 PLA.BEND 6 5 4 9 0.0000000 0.0000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ HYDROGEN OXYGEN CARBON CARBON 1 HYDROGEN 0.0000000 1.9551278 * 3.2077486 3.7334099 2 OXYGEN 1.9551278 * 0.0000000 1.2943128 * 2.1879387 * 3 CARBON 3.2077486 1.2943128 * 0.0000000 1.3024568 * 4 CARBON 3.7334099 2.1879387 * 1.3024568 * 0.0000000 5 CARBON 1.8486441 * 1.8530720 * 2.4912106 * 2.3486989 * 6 OXYGEN 0.9529873 * 2.3236338 * 3.3918248 3.5737321 7 HYDROGEN 4.0160951 2.0699583 * 1.0779235 * 2.1036867 * 8 HYDROGEN 2.6989362 * 2.9331941 * 3.3641749 2.8282093 * 9 HYDROGEN 4.7029258 3.2538675 2.2968106 * 1.0674951 * CARBON OXYGEN HYDROGEN HYDROGEN 1 HYDROGEN 1.8486441 * 0.9529873 * 4.0160951 2.6989362 * 2 OXYGEN 1.8530720 * 2.3236338 * 2.0699583 * 2.9331941 * 3 CARBON 2.4912106 * 3.3918248 1.0779235 * 3.3641749 4 CARBON 2.3486989 * 3.5737321 2.1036867 * 2.8282093 * 5 CARBON 0.0000000 1.3082928 * 3.5516721 1.1018793 * 6 OXYGEN 1.3082928 * 0.0000000 4.3502735 1.8695233 * 7 HYDROGEN 3.5516721 4.3502735 0.0000000 4.4419781 8 HYDROGEN 1.1018793 * 1.8695233 * 4.4419781 0.0000000 9 HYDROGEN 3.1231398 4.4174530 2.8661116 * 3.2861984 HYDROGEN 1 HYDROGEN 4.7029258 2 OXYGEN 3.2538675 3 CARBON 2.2968106 * 4 CARBON 1.0674951 * 5 CARBON 3.1231398 6 OXYGEN 4.4174530 7 HYDROGEN 2.8661116 * 8 HYDROGEN 3.2861984 9 HYDROGEN 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.11 , TOTAL = 6418.8 SECONDS ( 107.0 MIN) WALL CLOCK TIME: STEP = 0.21 , TOTAL = 12210.0 SECONDS ( 203.5 MIN) CPU UTILIZATION: STEP = 52.52%, TOTAL = 52.57% CONDITION NUMBER OF OVERLAP MATRIX IS: 3.17232971E+00 ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.26 , TOTAL = 6419.0 SECONDS ( 107.0 MIN) WALL CLOCK TIME: STEP = 0.53 , TOTAL = 12210.6 SECONDS ( 203.5 MIN) CPU UTILIZATION: STEP = 49.34%, TOTAL = 52.57% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.173422803 -265.173422803 0.006405 1.065E-04 1 0.0000 2 -265.173758227 -0.000335424 0.002477 6.680E-05 1 0.0000 3 -265.173810437 -0.000052209 0.001047 2.610E-05 1 0.0000 4 -265.173821366 -0.000010929 0.001121 4.414E-05 1 0.0000 5 -265.173830016 -0.000008650 0.000403 1.869E-05 1 0.0000 6 -265.173832354 -0.000002338 0.000291 3.526E-06 1 0.0000 7 -265.173832689 -0.000000335 0.000073 1.371E-06 1 0.0000 8 -265.173832747 -0.000000058 0.000032 5.363E-07 1 0.0000 9 -265.173832756 -0.000000009 0.000015 1.472E-07 1 0.0000 10 -265.173832759 -0.000000002 0.000004 5.514E-08 1 0.0000 11 -265.173832759 0.000000000 0.000001 1.438E-08 1 0.0000 12 -265.173832759 0.000000000 0.000001 3.923E-09 1 0.0000 13 -265.173832759 0.000000000 0.000000 2.069E-10 1 0.0000 14 -265.173832759 0.000000000 0.000000 1.717E-11 1 0.0000 15 -265.173832759 0.000000000 0.000000 3.002E-12 1 0.0000 16 -265.173832759 0.000000000 0.000000 4.345E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1738327590 AFTER 16 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 18.83 , TOTAL = 6437.8 SECONDS ( 107.3 MIN) WALL CLOCK TIME: STEP = 32.58 , TOTAL = 12243.1 SECONDS ( 204.1 MIN) CPU UTILIZATION: STEP = 57.80%, TOTAL = 52.58% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.28 , TOTAL = 6438.1 SECONDS ( 107.3 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 12243.4 SECONDS ( 204.1 MIN) CPU UTILIZATION: STEP = 98.06%, TOTAL = 52.58% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.36 , TOTAL = 6438.5 SECONDS ( 107.3 MIN) WALL CLOCK TIME: STEP = 0.35 , TOTAL = 12243.8 SECONDS ( 204.1 MIN) CPU UTILIZATION: STEP = 103.11%, TOTAL = 52.59% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.173895636 -265.173895636 0.000085 2.012E-08 1 0.0000 2 -265.173895660 -0.000000024 0.000018 4.997E-09 1 0.0000 3 -265.173895666 -0.000000006 0.000015 8.160E-09 1 0.0000 4 -265.173895668 -0.000000003 0.000006 2.203E-09 1 0.0000 5 -265.173895669 0.000000000 0.000005 2.661E-09 1 0.0000 6 -265.173895669 0.000000000 0.000002 8.006E-10 1 0.0000 7 -265.173895669 0.000000000 0.000001 3.034E-10 1 0.0000 8 -265.173895669 0.000000000 0.000001 4.791E-11 1 0.0000 9 -265.173895669 0.000000000 0.000000 6.177E-12 1 0.0000 10 -265.173895669 0.000000000 0.000000 1.404E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1738956691 AFTER 10 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 10.02 , TOTAL = 6448.5 SECONDS ( 107.5 MIN) WALL CLOCK TIME: STEP = 20.24 , TOTAL = 12264.0 SECONDS ( 204.4 MIN) CPU UTILIZATION: STEP = 49.51%, TOTAL = 52.58% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.11 , TOTAL = 6448.6 SECONDS ( 107.5 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 12264.3 SECONDS ( 204.4 MIN) CPU UTILIZATION: STEP = 37.98%, TOTAL = 52.58% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.09 , TOTAL = 6448.7 SECONDS ( 107.5 MIN) WALL CLOCK TIME: STEP = 0.28 , TOTAL = 12264.6 SECONDS ( 204.4 MIN) CPU UTILIZATION: STEP = 32.25%, TOTAL = 52.58% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.173958522 -265.173958522 0.000098 2.441E-08 1 0.0000 2 -265.173958554 -0.000000031 0.000022 6.110E-09 1 0.0000 3 -265.173958561 -0.000000007 0.000016 8.752E-09 1 0.0000 4 -265.173958564 -0.000000003 0.000007 2.288E-09 1 0.0000 5 -265.173958564 -0.000000001 0.000006 2.933E-09 1 0.0000 6 -265.173958565 0.000000000 0.000002 9.296E-10 1 0.0000 7 -265.173958565 0.000000000 0.000001 4.322E-10 1 0.0000 8 -265.173958565 0.000000000 0.000001 6.212E-11 1 0.0000 9 -265.173958565 0.000000000 0.000000 7.825E-12 1 0.0000 10 -265.173958565 0.000000000 0.000000 1.775E-12 1 0.0000 11 -265.173958565 0.000000000 0.000000 4.875E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1739585649 AFTER 11 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 9.25 , TOTAL = 6458.0 SECONDS ( 107.6 MIN) WALL CLOCK TIME: STEP = 21.43 , TOTAL = 12286.0 SECONDS ( 204.8 MIN) CPU UTILIZATION: STEP = 43.16%, TOTAL = 52.56% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.16 , TOTAL = 6458.1 SECONDS ( 107.6 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 12286.3 SECONDS ( 204.8 MIN) CPU UTILIZATION: STEP = 54.68%, TOTAL = 52.56% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.17 , TOTAL = 6458.3 SECONDS ( 107.6 MIN) WALL CLOCK TIME: STEP = 0.33 , TOTAL = 12286.6 SECONDS ( 204.8 MIN) CPU UTILIZATION: STEP = 51.82%, TOTAL = 52.56% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.173769939 -265.173769939 0.000164 6.439E-08 1 0.0000 2 -265.173770022 -0.000000083 0.000037 1.778E-08 1 0.0000 3 -265.173770043 -0.000000021 0.000025 2.325E-08 1 0.0000 4 -265.173770051 -0.000000008 0.000017 6.498E-09 1 0.0000 5 -265.173770053 -0.000000001 0.000011 8.718E-09 1 0.0000 6 -265.173770053 -0.000000001 0.000005 2.459E-09 1 0.0000 7 -265.173770054 0.000000000 0.000002 1.213E-09 1 0.0000 8 -265.173770054 0.000000000 0.000001 1.779E-10 1 0.0000 9 -265.173770054 0.000000000 0.000000 2.404E-11 1 0.0000 10 -265.173770054 0.000000000 0.000000 5.256E-12 1 0.0000 11 -265.173770054 0.000000000 0.000000 1.443E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1737700538 AFTER 11 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 11.38 , TOTAL = 6469.7 SECONDS ( 107.8 MIN) WALL CLOCK TIME: STEP = 22.81 , TOTAL = 12309.4 SECONDS ( 205.2 MIN) CPU UTILIZATION: STEP = 49.89%, TOTAL = 52.56% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.12 , TOTAL = 6469.8 SECONDS ( 107.8 MIN) WALL CLOCK TIME: STEP = 0.35 , TOTAL = 12309.8 SECONDS ( 205.2 MIN) CPU UTILIZATION: STEP = 34.42%, TOTAL = 52.56% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.15 , TOTAL = 6469.9 SECONDS ( 107.8 MIN) WALL CLOCK TIME: STEP = 0.30 , TOTAL = 12310.1 SECONDS ( 205.2 MIN) CPU UTILIZATION: STEP = 49.48%, TOTAL = 52.56% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.173707260 -265.173707260 0.000031 6.571E-09 1 0.0000 2 -265.173707266 -0.000000005 0.000010 1.096E-09 1 0.0000 3 -265.173707267 -0.000000001 0.000009 5.799E-10 1 0.0000 4 -265.173707267 0.000000000 0.000005 3.562E-10 1 0.0000 5 -265.173707267 0.000000000 0.000002 6.085E-10 1 0.0000 6 -265.173707267 0.000000000 0.000001 8.450E-11 1 0.0000 7 -265.173707267 0.000000000 0.000001 5.351E-11 1 0.0000 8 -265.173707267 0.000000000 0.000000 5.328E-12 1 0.0000 9 -265.173707267 0.000000000 0.000000 2.632E-12 1 0.0000 10 -265.173707267 0.000000000 0.000000 4.596E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1737072673 AFTER 10 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 10.34 , TOTAL = 6480.3 SECONDS ( 108.0 MIN) WALL CLOCK TIME: STEP = 21.19 , TOTAL = 12331.3 SECONDS ( 205.5 MIN) CPU UTILIZATION: STEP = 48.79%, TOTAL = 52.55% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.14 , TOTAL = 6480.4 SECONDS ( 108.0 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 12331.6 SECONDS ( 205.5 MIN) CPU UTILIZATION: STEP = 48.54%, TOTAL = 52.55% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.17 , TOTAL = 6480.6 SECONDS ( 108.0 MIN) WALL CLOCK TIME: STEP = 0.34 , TOTAL = 12331.9 SECONDS ( 205.5 MIN) CPU UTILIZATION: STEP = 49.41%, TOTAL = 52.55% Norm(a2) = 0.1067001990 Norm(b2) = 0.2057229009 Norm(a1) = 0.1689597746 Norm(b1) = 0.1873203416 Alpha(a2,b2) = 0.6217446669 Alpha(a1,b1) = 0.4695763372 Alpha(a1,a2) = 0.9575974664 Alpha(b1,b2) = 0.9668684275 Alpha(a1,b2) = 0.6597670446 Alpha(a2,b1) = 0.4482812966 Lambda 1 = -0.5763331868 Lambda 2 = 1.9762311660 Lambda sc = 0.0000000000 Lambda = -0.5763331868 DELTA ENERGY IS 0.000346714847 NSERCH=106 ENERGY= -265.2577576 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 HYDROGEN 1.0 -0.0042271 -0.0044178 0.0000000 2 OXYGEN 8.0 -0.0181172 -0.0532655 0.0000000 3 CARBON 6.0 -0.0044421 -0.0018563 0.0000000 4 CARBON 6.0 0.0702683 -0.0022118 0.0000000 5 CARBON 6.0 -0.0157763 0.0331827 0.0000000 6 OXYGEN 8.0 -0.0221902 0.0321524 0.0000000 7 HYDROGEN 1.0 0.0034376 -0.0028070 0.0000000 8 HYDROGEN 1.0 0.0021050 -0.0013789 0.0000000 9 HYDROGEN 1.0 -0.0110580 0.0006022 0.0000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 SYM.CRD. 2.2671642 0.0090718 2 SYM.CRD. -0.1033051 0.0201141 3 SYM.CRD. 0.3008956 0.0269197 4 SYM.CRD. -0.3043325 -0.0652793 5 SYM.CRD. -3.3590558 -0.0013289 6 SYM.CRD. -1.4725343 -0.0360773 7 SYM.CRD. 0.0000000 0.0000000 8 SYM.CRD. 0.0000000 0.0000000 9 SYM.CRD. -0.6036145 0.0243030 10 SYM.CRD. 0.1837454 -0.0131486 11 SYM.CRD. 0.0000000 0.0000000 12 SYM.CRD. -0.6765606 -0.0430260 13 SYM.CRD. -0.0428155 -0.0121340 14 SYM.CRD. 0.2087107 -0.0253562 15 SYM.CRD. -0.0567819 -0.0000235 16 SYM.CRD. -0.0422808 0.0167254 17 SYM.CRD. 0.1330693 0.0167904 18 SYM.CRD. 0.0000000 0.0000000 19 SYM.CRD. 0.6564766 0.0254701 20 SYM.CRD. 0.0000000 0.0000000 21 SYM.CRD. 0.0000000 0.0000000 MAXIMUM GRADIENT = 0.0652793 RMS GRADIENT = 0.0232907 HESSIAN UPDATED USING THE BFGS FORMULA RADIUS OF STEP TAKEN= 0.10065 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00026592 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000004 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 5 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 6 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 7 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 8 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 9 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 10 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 11 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 12 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 13 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 14 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 15 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 16 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 17 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 18 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 19 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 20 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 21 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 22 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 23 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 24 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 25 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 26 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 27 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 28 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 29 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 30 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 31 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 32 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 33 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 34 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 35 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 36 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 37 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 38 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 39 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 40 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 41 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 42 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 43 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 44 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 45 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 46 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 47 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 48 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 49 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 50 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 51 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 52 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 53 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 54 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 55 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.01156572 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.15010727 TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 1.08 , TOTAL = 6481.7 SECONDS ( 108.0 MIN) WALL CLOCK TIME: STEP = 2.14 , TOTAL = 12334.1 SECONDS ( 205.6 MIN) CPU UTILIZATION: STEP = 50.43%, TOTAL = 52.55% NSERCH= 107 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -1.2507555915 0.5765163509 0.0000000000 OXYGEN 8.0 0.2719337656 -0.5844995631 0.0000000000 CARBON 6.0 0.9945770182 -1.6622013151 0.0000000000 CARBON 6.0 0.3127399992 -2.7677978688 0.0000000000 CARBON 6.0 -1.4692996240 -1.2439735209 0.0000000000 OXYGEN 8.0 -1.9759325688 -0.0362308918 0.0000000000 HYDROGEN 1.0 2.0730148990 -1.6080405260 0.0000000000 HYDROGEN 1.0 -2.3580587015 -1.8895030000 0.0000000000 HYDROGEN 1.0 0.2432542153 -3.8334961640 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -1.2507555915 0.5765163509 0.0000000000 OXYGEN 8.0 0.2719337656 -0.5844995631 0.0000000000 CARBON 6.0 0.9945770182 -1.6622013151 0.0000000000 CARBON 6.0 0.3127399992 -2.7677978688 0.0000000000 CARBON 6.0 -1.4692996240 -1.2439735209 0.0000000000 OXYGEN 8.0 -1.9759325688 -0.0362308918 0.0000000000 HYDROGEN 1.0 2.0730148990 -1.6080405260 0.0000000000 HYDROGEN 1.0 -2.3580587015 -1.8895030000 0.0000000000 HYDROGEN 1.0 0.2432542153 -3.8334961640 0.0000000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 1 2 3.6184877 1.9148214 2 STRETCH 1 6 1.7940864 0.9493897 3 STRETCH 2 3 2.4520273 1.2975571 4 STRETCH 3 4 2.4546409 1.2989401 5 STRETCH 3 7 2.0405205 1.0797970 6 STRETCH 4 5 4.4308759 2.3447187 7 STRETCH 4 9 2.0181540 1.0679612 8 STRETCH 5 6 2.4749778 1.3097020 9 STRETCH 5 8 2.0757769 1.0984539 10 BEND 1 2 3 2.8129152 161.1681692 11 BEND 1 6 5 1.8751662 107.4391108 12 BEND 2 1 6 1.7885917 102.4787544 13 BEND 2 3 4 1.9982938 114.4938037 14 BEND 2 3 7 2.1112970 120.9684093 15 BEND 3 4 5 1.4159669 81.1289270 16 BEND 3 4 9 2.6540839 152.0678041 17 BEND 4 3 7 2.1735944 124.5377869 18 BEND 4 5 6 2.6754368 153.2912349 19 BEND 4 5 8 1.8059672 103.4742988 20 BEND 5 4 9 2.2131345 126.8032689 21 BEND 6 5 8 1.8017813 103.2344663 22 TORSION 1 2 3 4 0.0000000 0.0000000 23 TORSION 1 6 5 4 0.0000000 0.0000000 24 TORSION 2 1 6 5 0.0000000 0.0000009 25 TORSION 2 3 4 5 0.0000000 0.0000000 26 TORSION 3 2 1 6 0.0000000 0.0000000 27 TORSION 3 4 5 6 0.0000000 0.0000000 28 TORSION 7 3 4 9 0.0000000 0.0000000 29 TORSION 8 5 4 9 0.0000000 0.0000009 30 PLA.BEND 1 2 3 7 0.0000000 0.0000000 31 PLA.BEND 1 6 5 8 0.0000000 0.0000000 32 PLA.BEND 2 3 4 9 0.0000000 0.0000000 33 PLA.BEND 3 4 5 8 0.0000000 0.0000000 34 PLA.BEND 5 4 3 7 0.0000000 0.0000000 35 PLA.BEND 6 5 4 9 0.0000000 0.0000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ HYDROGEN OXYGEN CARBON CARBON 1 HYDROGEN 0.0000000 1.9148214 * 3.1707058 3.6917416 2 OXYGEN 1.9148214 * 0.0000000 1.2975571 * 2.1836796 * 3 CARBON 3.1707058 1.2975571 * 0.0000000 1.2989401 * 4 CARBON 3.6917416 2.1836796 * 1.2989401 * 0.0000000 5 CARBON 1.8335607 * 1.8619344 * 2.4991204 * 2.3447187 * 6 OXYGEN 0.9493897 * 2.3137635 * 3.3864003 3.5636330 7 HYDROGEN 3.9774036 2.0716007 * 1.0797970 * 2.1079860 * 8 HYDROGEN 2.7032151 * 2.9359657 * 3.3603322 2.8115063 * 9 HYDROGEN 4.6562083 3.2491232 2.2976090 * 1.0679612 * CARBON OXYGEN HYDROGEN HYDROGEN 1 HYDROGEN 1.8335607 * 0.9493897 * 3.9774036 2.7032151 * 2 OXYGEN 1.8619344 * 2.3137635 * 2.0716007 * 2.9359657 * 3 CARBON 2.4991204 * 3.3864003 1.0797970 * 3.3603322 4 CARBON 2.3447187 * 3.5636330 2.1079860 * 2.8115063 * 5 CARBON 0.0000000 1.3097020 * 3.5609742 1.0984539 * 6 OXYGEN 1.3097020 * 0.0000000 4.3433353 1.8922574 * 7 HYDROGEN 3.5609742 4.3433353 0.0000000 4.4400039 8 HYDROGEN 1.0984539 * 1.8922574 * 4.4400039 0.0000000 9 HYDROGEN 3.1045882 4.3981830 2.8810895 * 3.2474510 HYDROGEN 1 HYDROGEN 4.6562083 2 OXYGEN 3.2491232 3 CARBON 2.2976090 * 4 CARBON 1.0679612 * 5 CARBON 3.1045882 6 OXYGEN 4.3981830 7 HYDROGEN 2.8810895 * 8 HYDROGEN 3.2474510 9 HYDROGEN 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.14 , TOTAL = 6481.8 SECONDS ( 108.0 MIN) WALL CLOCK TIME: STEP = 0.27 , TOTAL = 12334.3 SECONDS ( 205.6 MIN) CPU UTILIZATION: STEP = 51.21%, TOTAL = 52.55% CONDITION NUMBER OF OVERLAP MATRIX IS: 3.18411138E+00 ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.30 , TOTAL = 6482.1 SECONDS ( 108.0 MIN) WALL CLOCK TIME: STEP = 0.60 , TOTAL = 12334.9 SECONDS ( 205.6 MIN) CPU UTILIZATION: STEP = 50.35%, TOTAL = 52.55% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.173289988 -265.173289988 0.005693 8.812E-05 1 0.0000 2 -265.173576975 -0.000286987 0.001775 4.729E-05 1 0.0000 3 -265.173615042 -0.000038067 0.000795 1.344E-05 1 0.0000 4 -265.173620723 -0.000005681 0.000833 1.765E-05 1 0.0000 5 -265.173624753 -0.000004030 0.000278 1.229E-05 1 0.0000 6 -265.173626270 -0.000001517 0.000258 2.219E-06 1 0.0000 7 -265.173626536 -0.000000267 0.000066 1.153E-06 1 0.0000 8 -265.173626594 -0.000000057 0.000033 2.745E-07 1 0.0000 9 -265.173626602 -0.000000008 0.000014 7.628E-08 1 0.0000 10 -265.173626604 -0.000000002 0.000003 2.883E-08 1 0.0000 11 -265.173626604 0.000000000 0.000001 9.172E-09 1 0.0000 12 -265.173626604 0.000000000 0.000001 3.575E-09 1 0.0000 13 -265.173626604 0.000000000 0.000000 2.540E-10 1 0.0000 14 -265.173626604 0.000000000 0.000000 3.319E-11 1 0.0000 15 -265.173626604 0.000000000 0.000000 3.815E-12 1 0.0000 16 -265.173626604 0.000000000 0.000000 4.984E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1736266040 AFTER 16 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 14.70 , TOTAL = 6496.8 SECONDS ( 108.3 MIN) WALL CLOCK TIME: STEP = 31.99 , TOTAL = 12366.9 SECONDS ( 206.1 MIN) CPU UTILIZATION: STEP = 45.96%, TOTAL = 52.53% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.29 , TOTAL = 6497.1 SECONDS ( 108.3 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 12367.2 SECONDS ( 206.1 MIN) CPU UTILIZATION: STEP = 99.51%, TOTAL = 52.53% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.37 , TOTAL = 6497.5 SECONDS ( 108.3 MIN) WALL CLOCK TIME: STEP = 0.35 , TOTAL = 12367.6 SECONDS ( 206.1 MIN) CPU UTILIZATION: STEP = 105.09%, TOTAL = 52.54% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.173689971 -265.173689971 0.000098 2.562E-08 1 0.0000 2 -265.173690000 -0.000000029 0.000024 6.060E-09 1 0.0000 3 -265.173690008 -0.000000007 0.000014 5.714E-09 1 0.0000 4 -265.173690010 -0.000000002 0.000010 1.602E-09 1 0.0000 5 -265.173690010 0.000000000 0.000006 1.734E-09 1 0.0000 6 -265.173690011 0.000000000 0.000003 9.854E-10 1 0.0000 7 -265.173690011 0.000000000 0.000001 5.069E-10 1 0.0000 8 -265.173690011 0.000000000 0.000001 7.025E-11 1 0.0000 9 -265.173690011 0.000000000 0.000000 1.118E-11 1 0.0000 10 -265.173690011 0.000000000 0.000000 1.314E-12 1 0.0000 11 -265.173690011 0.000000000 0.000000 5.980E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1736900107 AFTER 11 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 12.57 , TOTAL = 6510.0 SECONDS ( 108.5 MIN) WALL CLOCK TIME: STEP = 23.06 , TOTAL = 12390.6 SECONDS ( 206.5 MIN) CPU UTILIZATION: STEP = 54.51%, TOTAL = 52.54% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.29 , TOTAL = 6510.3 SECONDS ( 108.5 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 12390.9 SECONDS ( 206.5 MIN) CPU UTILIZATION: STEP = 100.50%, TOTAL = 52.54% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.34 , TOTAL = 6510.7 SECONDS ( 108.5 MIN) WALL CLOCK TIME: STEP = 0.34 , TOTAL = 12391.2 SECONDS ( 206.5 MIN) CPU UTILIZATION: STEP = 101.16%, TOTAL = 52.54% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.173753363 -265.173753363 0.000102 2.674E-08 1 0.0000 2 -265.173753394 -0.000000031 0.000024 6.221E-09 1 0.0000 3 -265.173753402 -0.000000008 0.000015 6.272E-09 1 0.0000 4 -265.173753405 -0.000000003 0.000010 1.882E-09 1 0.0000 5 -265.173753405 0.000000000 0.000007 2.223E-09 1 0.0000 6 -265.173753405 0.000000000 0.000003 1.112E-09 1 0.0000 7 -265.173753405 0.000000000 0.000001 5.454E-10 1 0.0000 8 -265.173753405 0.000000000 0.000001 7.444E-11 1 0.0000 9 -265.173753405 0.000000000 0.000000 1.152E-11 1 0.0000 10 -265.173753405 0.000000000 0.000000 1.360E-12 1 0.0000 11 -265.173753405 0.000000000 0.000000 6.383E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1737534055 AFTER 11 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 12.19 , TOTAL = 6522.9 SECONDS ( 108.7 MIN) WALL CLOCK TIME: STEP = 22.08 , TOTAL = 12413.3 SECONDS ( 206.9 MIN) CPU UTILIZATION: STEP = 55.20%, TOTAL = 52.55% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.32 , TOTAL = 6523.2 SECONDS ( 108.7 MIN) WALL CLOCK TIME: STEP = 0.31 , TOTAL = 12413.6 SECONDS ( 206.9 MIN) CPU UTILIZATION: STEP = 102.09%, TOTAL = 52.55% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.30 , TOTAL = 6523.5 SECONDS ( 108.7 MIN) WALL CLOCK TIME: STEP = 0.30 , TOTAL = 12413.9 SECONDS ( 206.9 MIN) CPU UTILIZATION: STEP = 100.97%, TOTAL = 52.55% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.173563673 -265.173563673 0.000164 6.602E-08 1 0.0000 2 -265.173563755 -0.000000081 0.000045 1.706E-08 1 0.0000 3 -265.173563776 -0.000000022 0.000024 1.864E-08 1 0.0000 4 -265.173563784 -0.000000007 0.000019 5.935E-09 1 0.0000 5 -265.173563785 -0.000000001 0.000013 5.208E-09 1 0.0000 6 -265.173563786 -0.000000001 0.000005 4.618E-09 1 0.0000 7 -265.173563786 0.000000000 0.000002 1.178E-09 1 0.0000 8 -265.173563786 0.000000000 0.000001 2.854E-10 1 0.0000 9 -265.173563786 0.000000000 0.000000 2.757E-11 1 0.0000 10 -265.173563786 0.000000000 0.000000 3.810E-12 1 0.0000 11 -265.173563786 0.000000000 0.000000 1.927E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1735637861 AFTER 11 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 10.98 , TOTAL = 6534.5 SECONDS ( 108.9 MIN) WALL CLOCK TIME: STEP = 22.41 , TOTAL = 12436.3 SECONDS ( 207.3 MIN) CPU UTILIZATION: STEP = 48.99%, TOTAL = 52.54% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.16 , TOTAL = 6534.6 SECONDS ( 108.9 MIN) WALL CLOCK TIME: STEP = 0.31 , TOTAL = 12436.7 SECONDS ( 207.3 MIN) CPU UTILIZATION: STEP = 50.87%, TOTAL = 52.54% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.15 , TOTAL = 6534.8 SECONDS ( 108.9 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 12436.9 SECONDS ( 207.3 MIN) CPU UTILIZATION: STEP = 52.07%, TOTAL = 52.54% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.173500881 -265.173500881 0.000040 7.350E-09 1 0.0000 2 -265.173500888 -0.000000006 0.000010 1.250E-09 1 0.0000 3 -265.173500889 -0.000000001 0.000005 7.393E-10 1 0.0000 4 -265.173500889 0.000000000 0.000003 1.889E-10 1 0.0000 5 -265.173500889 0.000000000 0.000002 5.685E-11 1 0.0000 6 -265.173500889 0.000000000 0.000001 6.655E-11 1 0.0000 7 -265.173500889 0.000000000 0.000000 3.527E-11 1 0.0000 8 -265.173500889 0.000000000 0.000000 2.009E-11 1 0.0000 9 -265.173500889 0.000000000 0.000000 2.630E-12 1 0.0000 10 -265.173500889 0.000000000 0.000000 3.879E-13 1 0.0000 11 -265.173500889 0.000000000 0.000000 6.716E-14 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1735008891 AFTER 11 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 11.37 , TOTAL = 6546.1 SECONDS ( 109.1 MIN) WALL CLOCK TIME: STEP = 22.05 , TOTAL = 12459.0 SECONDS ( 207.6 MIN) CPU UTILIZATION: STEP = 51.58%, TOTAL = 52.54% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.09 , TOTAL = 6546.2 SECONDS ( 109.1 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 12459.3 SECONDS ( 207.7 MIN) CPU UTILIZATION: STEP = 31.30%, TOTAL = 52.54% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.12 , TOTAL = 6546.3 SECONDS ( 109.1 MIN) WALL CLOCK TIME: STEP = 0.31 , TOTAL = 12459.6 SECONDS ( 207.7 MIN) CPU UTILIZATION: STEP = 38.33%, TOTAL = 52.54% Norm(a2) = 0.1696480656 Norm(b2) = 0.1804344483 Norm(a1) = 0.1067001990 Norm(b1) = 0.2057229009 Alpha(a2,b2) = 0.4875117134 Alpha(a1,b1) = 0.6217446669 Alpha(a1,a2) = 0.9592355218 Alpha(b1,b2) = 0.9621716282 Alpha(a1,b2) = 0.4419998972 Alpha(a2,b1) = 0.6833156441 Lambda 1 = -0.0361597259 Lambda 2 = -0.0174809463 Lambda sc = 0.0000000000 Lambda = -0.0361597259 DELTA ENERGY IS 0.000849347272 NSERCH=107 ENERGY= -265.2577857 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 HYDROGEN 1.0 0.0004628 -0.0090431 0.0000000 2 OXYGEN 8.0 -0.0475573 -0.0166283 0.0000000 3 CARBON 6.0 -0.0065436 -0.0611769 0.0000000 4 CARBON 6.0 0.1082685 0.0336210 0.0000000 5 CARBON 6.0 -0.0068343 0.0486441 0.0000000 6 OXYGEN 8.0 -0.0190011 0.0065546 0.0000000 7 HYDROGEN 1.0 0.0025477 -0.0079726 0.0000000 8 HYDROGEN 1.0 -0.0119356 0.0060155 0.0000000 9 HYDROGEN 1.0 -0.0194072 -0.0000143 0.0000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 SYM.CRD. 2.2603330 -0.0013146 2 SYM.CRD. -0.1185567 0.0335159 3 SYM.CRD. 0.3073445 0.0182426 4 SYM.CRD. -0.2996182 -0.0767070 5 SYM.CRD. -3.3409252 -0.0086494 6 SYM.CRD. -1.4808906 -0.0016091 7 SYM.CRD. 0.0000000 0.0000000 8 SYM.CRD. 0.0000000 0.0000000 9 SYM.CRD. -0.5972525 0.0304457 10 SYM.CRD. 0.1572865 -0.0248100 11 SYM.CRD. 0.0000000 0.0000000 12 SYM.CRD. -0.6560716 -0.0590604 13 SYM.CRD. -0.0273677 -0.0139439 14 SYM.CRD. 0.1902592 -0.0425448 15 SYM.CRD. -0.0699931 -0.0269764 16 SYM.CRD. -0.0380667 -0.0092426 17 SYM.CRD. 0.1445901 0.0430104 18 SYM.CRD. 0.0000000 0.0000000 19 SYM.CRD. 0.6509276 0.0204338 20 SYM.CRD. 0.0000000 0.0000000 21 SYM.CRD. 0.0000000 0.0000000 MAXIMUM GRADIENT = 0.0767070 RMS GRADIENT = 0.0288963 HESSIAN UPDATED USING THE BFGS FORMULA RADIUS OF STEP TAKEN= 0.08252 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00023535 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 5 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 6 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 7 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 8 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 9 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 10 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 11 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 12 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 13 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 14 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 15 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 16 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 17 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 18 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 19 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 20 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 21 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 22 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 23 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 24 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 25 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 26 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 27 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 28 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 29 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 30 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 31 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 32 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 33 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 34 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 35 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 36 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 37 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 38 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 39 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 40 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 41 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 42 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 43 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 44 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 45 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 46 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 47 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 48 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00593239 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.15207737 TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.62 , TOTAL = 6547.0 SECONDS ( 109.1 MIN) WALL CLOCK TIME: STEP = 1.87 , TOTAL = 12461.5 SECONDS ( 207.7 MIN) CPU UTILIZATION: STEP = 33.09%, TOTAL = 52.54% NSERCH= 108 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -1.2543924568 0.5859467612 0.0000000000 OXYGEN 8.0 0.2536193021 -0.5789097729 0.0000000000 CARBON 6.0 0.9751437694 -1.6579937783 0.0000000000 CARBON 6.0 0.3110232959 -2.7810742591 0.0000000000 CARBON 6.0 -1.4388946887 -1.2342121153 0.0000000000 OXYGEN 8.0 -1.9658783425 -0.0435968498 0.0000000000 HYDROGEN 1.0 2.0528681344 -1.5966509700 0.0000000000 HYDROGEN 1.0 -2.3322401251 -1.8771383889 0.0000000000 HYDROGEN 1.0 0.2621176907 -3.8467377752 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -1.2543924568 0.5859467612 0.0000000000 OXYGEN 8.0 0.2536193021 -0.5789097729 0.0000000000 CARBON 6.0 0.9751437694 -1.6579937783 0.0000000000 CARBON 6.0 0.3110232959 -2.7810742591 0.0000000000 CARBON 6.0 -1.4388946887 -1.2342121153 0.0000000000 OXYGEN 8.0 -1.9658783425 -0.0435968498 0.0000000000 HYDROGEN 1.0 2.0528681344 -1.5966509700 0.0000000000 HYDROGEN 1.0 -2.3322401251 -1.8771383889 0.0000000000 HYDROGEN 1.0 0.2621176907 -3.8467377752 0.0000000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 1 2 3.6009026 1.9055157 2 STRETCH 1 6 1.7952768 0.9500196 3 STRETCH 2 3 2.4530215 1.2980831 4 STRETCH 3 4 2.4656151 1.3047474 5 STRETCH 3 7 2.0399001 1.0794687 6 STRETCH 4 5 4.4136311 2.3355932 7 STRETCH 4 9 2.0159316 1.0667851 8 STRETCH 5 6 2.4604758 1.3020278 9 STRETCH 5 8 2.0799182 1.1006454 10 BEND 1 2 3 2.8178795 161.4526036 11 BEND 1 6 5 1.8784711 107.6284669 12 BEND 2 1 6 1.7595106 100.8125322 13 BEND 2 3 4 2.0181952 115.6340686 14 BEND 2 3 7 2.1033100 120.5107880 15 BEND 3 4 5 1.3809389 79.1219687 16 BEND 3 4 9 2.6534264 152.0301340 17 BEND 4 3 7 2.1616800 123.8551434 18 BEND 4 5 6 2.7113753 155.3503599 19 BEND 4 5 8 1.7938941 102.7825636 20 BEND 5 4 9 2.2488200 128.8478973 21 BEND 6 5 8 1.7779159 101.8670764 22 TORSION 1 2 3 4 0.0000000 0.0000000 23 TORSION 1 6 5 4 0.0000000 0.0000000 24 TORSION 2 1 6 5 0.0000000 0.0000000 25 TORSION 2 3 4 5 0.0000000 0.0000000 26 TORSION 3 2 1 6 0.0000000 0.0000000 27 TORSION 3 4 5 6 0.0000000 0.0000000 28 TORSION 7 3 4 9 0.0000000 0.0000000 29 TORSION 8 5 4 9 0.0000000 0.0000000 30 PLA.BEND 1 2 3 7 0.0000000 0.0000000 31 PLA.BEND 1 6 5 8 0.0000000 0.0000000 32 PLA.BEND 2 3 4 9 0.0000000 0.0000000 33 PLA.BEND 3 4 5 8 0.0000000 0.0000000 34 PLA.BEND 5 4 3 7 0.0000000 0.0000000 35 PLA.BEND 6 5 4 9 0.0000000 0.0000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ HYDROGEN OXYGEN CARBON CARBON 1 HYDROGEN 0.0000000 1.9055157 * 3.1632422 3.7131330 2 OXYGEN 1.9055157 * 0.0000000 1.2980831 * 2.2029125 * 3 CARBON 3.1632422 1.2980831 * 0.0000000 1.3047474 * 4 CARBON 3.7131330 2.2029125 * 1.3047474 * 0.0000000 5 CARBON 1.8294861 * 1.8149448 * 2.4509534 * 2.3355932 * 6 OXYGEN 0.9500196 * 2.2831403 * 3.3549797 3.5606269 7 HYDROGEN 3.9625378 2.0671462 * 1.0794687 * 2.1063907 * 8 HYDROGEN 2.6885952 * 2.8934524 * 3.3146361 2.7935536 * 9 HYDROGEN 4.6849221 3.2678391 2.3019571 * 1.0667851 * CARBON OXYGEN HYDROGEN HYDROGEN 1 HYDROGEN 1.8294861 * 0.9500196 * 3.9625378 2.6885952 * 2 OXYGEN 1.8149448 * 2.2831403 * 2.0671462 * 2.8934524 * 3 CARBON 2.4509534 * 3.3549797 1.0794687 * 3.3146361 4 CARBON 2.3355932 * 3.5606269 2.1063907 * 2.7935536 * 5 CARBON 0.0000000 1.3020278 * 3.5105227 1.1006454 * 6 OXYGEN 1.3020278 * 0.0000000 4.3083988 1.8697849 * 7 HYDROGEN 3.5105227 4.3083988 0.0000000 4.3940696 8 HYDROGEN 1.1006454 * 1.8697849 * 4.3940696 0.0000000 9 HYDROGEN 3.1174883 4.4077032 2.8757047 * 3.2573017 HYDROGEN 1 HYDROGEN 4.6849221 2 OXYGEN 3.2678391 3 CARBON 2.3019571 * 4 CARBON 1.0667851 * 5 CARBON 3.1174883 6 OXYGEN 4.4077032 7 HYDROGEN 2.8757047 * 8 HYDROGEN 3.2573017 9 HYDROGEN 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.07 , TOTAL = 6547.0 SECONDS ( 109.1 MIN) WALL CLOCK TIME: STEP = 0.21 , TOTAL = 12461.7 SECONDS ( 207.7 MIN) CPU UTILIZATION: STEP = 33.62%, TOTAL = 52.54% CONDITION NUMBER OF OVERLAP MATRIX IS: 3.17792542E+00 ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.17 , TOTAL = 6547.2 SECONDS ( 109.1 MIN) WALL CLOCK TIME: STEP = 0.49 , TOTAL = 12462.2 SECONDS ( 207.7 MIN) CPU UTILIZATION: STEP = 34.57%, TOTAL = 52.54% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.174397675 -265.174397675 0.008552 3.731E-04 1 0.0000 2 -265.175307912 -0.000910238 0.007809 5.261E-04 1 0.0000 3 -265.175630770 -0.000322858 0.003041 3.739E-04 1 0.0000 4 -265.175750527 -0.000119757 0.002666 3.155E-04 1 0.0000 5 -265.175817481 -0.000066954 0.000651 9.852E-05 1 0.0000 6 -265.175826945 -0.000009463 0.000211 1.942E-05 1 0.0000 7 -265.175827503 -0.000000558 0.000113 1.652E-05 1 0.0000 8 -265.175827650 -0.000000147 0.000026 4.767E-06 1 0.0000 9 -265.175827676 -0.000000026 0.000016 2.429E-06 1 0.0000 10 -265.175827685 -0.000000008 0.000012 2.982E-07 1 0.0000 11 -265.175827686 -0.000000002 0.000005 9.656E-09 1 0.0000 12 -265.175827686 0.000000000 0.000002 5.390E-10 1 0.0000 13 -265.175827686 0.000000000 0.000000 7.324E-11 1 0.0000 14 -265.175827687 0.000000000 0.000000 1.605E-11 1 0.0000 15 -265.175827687 0.000000000 0.000000 6.666E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1758276865 AFTER 15 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 16.49 , TOTAL = 6563.7 SECONDS ( 109.4 MIN) WALL CLOCK TIME: STEP = 29.93 , TOTAL = 12492.1 SECONDS ( 208.2 MIN) CPU UTILIZATION: STEP = 55.09%, TOTAL = 52.54% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.17 , TOTAL = 6563.9 SECONDS ( 109.4 MIN) WALL CLOCK TIME: STEP = 0.35 , TOTAL = 12492.4 SECONDS ( 208.2 MIN) CPU UTILIZATION: STEP = 48.64%, TOTAL = 52.54% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.16 , TOTAL = 6564.0 SECONDS ( 109.4 MIN) WALL CLOCK TIME: STEP = 0.32 , TOTAL = 12492.8 SECONDS ( 208.2 MIN) CPU UTILIZATION: STEP = 50.77%, TOTAL = 52.54% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.175890946 -265.175890946 0.000100 2.726E-08 1 0.0000 2 -265.175890977 -0.000000031 0.000024 5.739E-09 1 0.0000 3 -265.175890985 -0.000000008 0.000014 4.729E-09 1 0.0000 4 -265.175890987 -0.000000002 0.000009 1.717E-09 1 0.0000 5 -265.175890987 0.000000000 0.000005 1.639E-09 1 0.0000 6 -265.175890987 0.000000000 0.000003 6.359E-10 1 0.0000 7 -265.175890987 0.000000000 0.000001 4.109E-10 1 0.0000 8 -265.175890987 0.000000000 0.000001 6.793E-11 1 0.0000 9 -265.175890987 0.000000000 0.000000 1.135E-11 1 0.0000 10 -265.175890987 0.000000000 0.000000 1.268E-12 1 0.0000 11 -265.175890987 0.000000000 0.000000 6.656E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1758909873 AFTER 11 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 11.91 , TOTAL = 6575.9 SECONDS ( 109.6 MIN) WALL CLOCK TIME: STEP = 23.22 , TOTAL = 12516.0 SECONDS ( 208.6 MIN) CPU UTILIZATION: STEP = 51.28%, TOTAL = 52.54% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.07 , TOTAL = 6576.0 SECONDS ( 109.6 MIN) WALL CLOCK TIME: STEP = 0.30 , TOTAL = 12516.3 SECONDS ( 208.6 MIN) CPU UTILIZATION: STEP = 23.54%, TOTAL = 52.54% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.10 , TOTAL = 6576.1 SECONDS ( 109.6 MIN) WALL CLOCK TIME: STEP = 0.34 , TOTAL = 12516.6 SECONDS ( 208.6 MIN) CPU UTILIZATION: STEP = 29.06%, TOTAL = 52.54% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.175954235 -265.175954235 0.000101 2.748E-08 1 0.0000 2 -265.175954267 -0.000000032 0.000024 5.739E-09 1 0.0000 3 -265.175954275 -0.000000008 0.000014 4.873E-09 1 0.0000 4 -265.175954277 -0.000000002 0.000009 1.819E-09 1 0.0000 5 -265.175954277 0.000000000 0.000005 1.791E-09 1 0.0000 6 -265.175954278 0.000000000 0.000003 6.744E-10 1 0.0000 7 -265.175954278 0.000000000 0.000001 4.203E-10 1 0.0000 8 -265.175954278 0.000000000 0.000001 6.892E-11 1 0.0000 9 -265.175954278 0.000000000 0.000000 1.148E-11 1 0.0000 10 -265.175954278 0.000000000 0.000000 1.255E-12 1 0.0000 11 -265.175954278 0.000000000 0.000000 6.672E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1759542777 AFTER 11 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 11.94 , TOTAL = 6588.0 SECONDS ( 109.8 MIN) WALL CLOCK TIME: STEP = 24.45 , TOTAL = 12541.1 SECONDS ( 209.0 MIN) CPU UTILIZATION: STEP = 48.83%, TOTAL = 52.53% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.15 , TOTAL = 6588.2 SECONDS ( 109.8 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 12541.4 SECONDS ( 209.0 MIN) CPU UTILIZATION: STEP = 52.01%, TOTAL = 52.53% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.17 , TOTAL = 6588.4 SECONDS ( 109.8 MIN) WALL CLOCK TIME: STEP = 0.32 , TOTAL = 12541.7 SECONDS ( 209.0 MIN) CPU UTILIZATION: STEP = 53.11%, TOTAL = 52.53% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.175765519 -265.175765519 0.000157 6.538E-08 1 0.0000 2 -265.175765598 -0.000000079 0.000039 1.551E-08 1 0.0000 3 -265.175765619 -0.000000021 0.000022 1.478E-08 1 0.0000 4 -265.175765625 -0.000000006 0.000017 5.183E-09 1 0.0000 5 -265.175765626 -0.000000001 0.000010 4.048E-09 1 0.0000 6 -265.175765626 -0.000000001 0.000004 2.623E-09 1 0.0000 7 -265.175765626 0.000000000 0.000002 1.158E-09 1 0.0000 8 -265.175765626 0.000000000 0.000001 1.880E-10 1 0.0000 9 -265.175765626 0.000000000 0.000000 2.778E-11 1 0.0000 10 -265.175765626 0.000000000 0.000000 3.274E-12 1 0.0000 11 -265.175765626 0.000000000 0.000000 1.807E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1757656265 AFTER 11 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 10.19 , TOTAL = 6598.6 SECONDS ( 110.0 MIN) WALL CLOCK TIME: STEP = 21.05 , TOTAL = 12562.7 SECONDS ( 209.4 MIN) CPU UTILIZATION: STEP = 48.40%, TOTAL = 52.52% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.11 , TOTAL = 6598.7 SECONDS ( 110.0 MIN) WALL CLOCK TIME: STEP = 0.32 , TOTAL = 12563.1 SECONDS ( 209.4 MIN) CPU UTILIZATION: STEP = 34.52%, TOTAL = 52.52% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.10 , TOTAL = 6598.8 SECONDS ( 110.0 MIN) WALL CLOCK TIME: STEP = 0.30 , TOTAL = 12563.4 SECONDS ( 209.4 MIN) CPU UTILIZATION: STEP = 33.44%, TOTAL = 52.52% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.175703482 -265.175703482 0.000045 7.688E-09 1 0.0000 2 -265.175703490 -0.000000007 0.000012 1.179E-09 1 0.0000 3 -265.175703491 -0.000000002 0.000005 5.570E-10 1 0.0000 4 -265.175703492 0.000000000 0.000004 2.342E-10 1 0.0000 5 -265.175703492 0.000000000 0.000002 8.108E-11 1 0.0000 6 -265.175703492 0.000000000 0.000001 7.508E-11 1 0.0000 7 -265.175703492 0.000000000 0.000000 4.893E-11 1 0.0000 8 -265.175703492 0.000000000 0.000000 1.607E-11 1 0.0000 9 -265.175703492 0.000000000 0.000000 2.713E-12 1 0.0000 10 -265.175703492 0.000000000 0.000000 3.154E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1757034916 AFTER 10 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 9.40 , TOTAL = 6608.2 SECONDS ( 110.1 MIN) WALL CLOCK TIME: STEP = 19.64 , TOTAL = 12583.0 SECONDS ( 209.7 MIN) CPU UTILIZATION: STEP = 47.86%, TOTAL = 52.52% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.28 , TOTAL = 6608.4 SECONDS ( 110.1 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 12583.3 SECONDS ( 209.7 MIN) CPU UTILIZATION: STEP = 96.77%, TOTAL = 52.52% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.29 , TOTAL = 6608.7 SECONDS ( 110.1 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 12583.6 SECONDS ( 209.7 MIN) CPU UTILIZATION: STEP = 100.68%, TOTAL = 52.52% Norm(a2) = 0.1445194722 Norm(b2) = 0.1826917767 Norm(a1) = 0.1696480656 Norm(b1) = 0.1804344483 Alpha(a2,b2) = 0.2916961672 Alpha(a1,b1) = 0.4875117134 Alpha(a1,a2) = 0.9569703675 Alpha(b1,b2) = 0.9862399033 Alpha(a1,b2) = 0.3544936635 Alpha(a2,b1) = 0.4028179728 Lambda 1 = -0.1192305743 Lambda 2 = 1.8925439359 Lambda sc = 0.4275621181 Lambda = 0.4275621181 DELTA ENERGY IS 0.001712006641 NSERCH=108 ENERGY= -265.2586485 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 HYDROGEN 1.0 0.0113015 -0.0095137 0.0000000 2 OXYGEN 8.0 -0.0227758 0.0532206 0.0000000 3 CARBON 6.0 -0.0276135 -0.0732474 0.0000000 4 CARBON 6.0 0.1075867 0.0435705 0.0000000 5 CARBON 6.0 -0.0041803 0.0352842 0.0000000 6 OXYGEN 8.0 -0.0036390 -0.0533839 0.0000000 7 HYDROGEN 1.0 0.0001299 -0.0165137 0.0000000 8 HYDROGEN 1.0 -0.0333594 0.0206293 0.0000000 9 HYDROGEN 1.0 -0.0274500 -0.0000459 0.0000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 SYM.CRD. 2.2631112 -0.0032149 2 SYM.CRD. -0.1156899 0.0287266 3 SYM.CRD. 0.2814411 0.0015601 4 SYM.CRD. -0.3100069 -0.0014686 5 SYM.CRD. -3.3362702 -0.0088885 6 SYM.CRD. -1.4754059 0.0695840 7 SYM.CRD. 0.0000000 0.0000000 8 SYM.CRD. 0.0000000 0.0000000 9 SYM.CRD. -0.5929832 -0.0137609 10 SYM.CRD. 0.1656227 -0.0296452 11 SYM.CRD. 0.0000000 0.0000000 12 SYM.CRD. -0.6508917 -0.0394201 13 SYM.CRD. -0.0291295 -0.0044587 14 SYM.CRD. 0.1886262 -0.0402736 15 SYM.CRD. -0.0719163 -0.0336857 16 SYM.CRD. -0.0528362 -0.0410218 17 SYM.CRD. 0.1181313 0.0511195 18 SYM.CRD. 0.0000000 0.0000000 19 SYM.CRD. 0.6551502 0.0138264 20 SYM.CRD. 0.0000000 0.0000000 21 SYM.CRD. 0.0000000 0.0000000 MAXIMUM GRADIENT = 0.0695840 RMS GRADIENT = 0.0272964 HESSIAN UPDATED USING THE BFGS FORMULA RADIUS OF STEP TAKEN= 0.09392 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00026146 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000005 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 5 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 6 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 7 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 8 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 9 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 10 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 11 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 12 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 13 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00282932 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.07831529 TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.50 , TOTAL = 6609.2 SECONDS ( 110.2 MIN) WALL CLOCK TIME: STEP = 0.49 , TOTAL = 12584.1 SECONDS ( 209.7 MIN) CPU UTILIZATION: STEP = 102.21%, TOTAL = 52.52% NSERCH= 109 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -1.2481351147 0.5845624027 0.0000000000 OXYGEN 8.0 0.2471212086 -0.5898934332 0.0000000000 CARBON 6.0 0.9739927786 -1.6464855984 0.0000000000 CARBON 6.0 0.3176007989 -2.7782117903 0.0000000000 CARBON 6.0 -1.4576202152 -1.2323299921 0.0000000000 OXYGEN 8.0 -1.9485606204 -0.0459074529 0.0000000000 HYDROGEN 1.0 2.0441092961 -1.5970293457 0.0000000000 HYDROGEN 1.0 -2.3697110733 -1.8646842947 0.0000000000 HYDROGEN 1.0 0.2887239132 -3.8399585599 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -1.2481351147 0.5845624027 0.0000000000 OXYGEN 8.0 0.2471212086 -0.5898934332 0.0000000000 CARBON 6.0 0.9739927786 -1.6464855984 0.0000000000 CARBON 6.0 0.3176007989 -2.7782117903 0.0000000000 CARBON 6.0 -1.4576202152 -1.2323299921 0.0000000000 OXYGEN 8.0 -1.9485606204 -0.0459074529 0.0000000000 HYDROGEN 1.0 2.0441092961 -1.5970293457 0.0000000000 HYDROGEN 1.0 -2.3697110733 -1.8646842947 0.0000000000 HYDROGEN 1.0 0.2887239132 -3.8399585599 0.0000000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 1 2 3.5930336 1.9013516 2 STRETCH 1 6 1.7808481 0.9423843 3 STRETCH 2 3 2.4235169 1.2824700 4 STRETCH 3 4 2.4723326 1.3083022 5 STRETCH 3 7 2.0243855 1.0712587 6 STRETCH 4 5 4.4483524 2.3539669 7 STRETCH 4 9 2.0071524 1.0621394 8 STRETCH 5 6 2.4263824 1.2839863 9 STRETCH 5 8 2.0973249 1.1098566 10 BEND 1 2 3 2.8391907 162.6736449 11 BEND 1 6 5 1.9113348 109.5114191 12 BEND 2 1 6 1.7429004 99.8608374 13 BEND 2 3 4 2.0134292 115.3609939 14 BEND 2 3 7 2.1271992 121.8795366 15 BEND 3 4 5 1.3799216 79.0636810 16 BEND 3 4 9 2.6432058 151.4445352 17 BEND 4 3 7 2.1425569 122.7594696 18 BEND 4 5 6 2.6795939 153.5294237 19 BEND 4 5 8 1.8189238 104.2166546 20 BEND 5 4 9 2.2600580 129.4917838 21 BEND 6 5 8 1.7846676 102.2539217 22 TORSION 1 2 3 4 0.0000000 0.0000000 23 TORSION 1 6 5 4 0.0000000 0.0000009 24 TORSION 2 1 6 5 0.0000000 0.0000000 25 TORSION 2 3 4 5 0.0000000 0.0000000 26 TORSION 3 2 1 6 0.0000000 0.0000000 27 TORSION 3 4 5 6 0.0000000 0.0000000 28 TORSION 7 3 4 9 0.0000000 0.0000000 29 TORSION 8 5 4 9 0.0000000 0.0000009 30 PLA.BEND 1 2 3 7 0.0000000 0.0000000 31 PLA.BEND 1 6 5 8 0.0000000 0.0000000 32 PLA.BEND 2 3 4 9 0.0000000 0.0000000 33 PLA.BEND 3 4 5 8 0.0000000 0.0000000 34 PLA.BEND 5 4 3 7 0.0000000 0.0000000 35 PLA.BEND 6 5 4 9 0.0000000 0.0000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ HYDROGEN OXYGEN CARBON CARBON 1 HYDROGEN 0.0000000 1.9013516 * 3.1488772 3.7094176 2 OXYGEN 1.9013516 * 0.0000000 1.2824700 * 2.1894530 * 3 CARBON 3.1488772 1.2824700 * 0.0000000 1.3083022 * 4 CARBON 3.7094176 2.1894530 * 1.3083022 * 0.0000000 5 CARBON 1.8289292 * 1.8217761 * 2.4666306 * 2.3539669 * 6 OXYGEN 0.9423843 * 2.2620653 * 3.3321418 3.5497851 7 HYDROGEN 3.9494577 2.0599730 * 1.0712587 * 2.0918947 * 8 HYDROGEN 2.6938341 * 2.9108251 * 3.3508157 2.8383406 * 9 HYDROGEN 4.6838362 3.2503314 2.2980246 * 1.0621394 * CARBON OXYGEN HYDROGEN HYDROGEN 1 HYDROGEN 1.8289292 * 0.9423843 * 3.9494577 2.6938341 * 2 OXYGEN 1.8217761 * 2.2620653 * 2.0599730 * 2.9108251 * 3 CARBON 2.4666306 * 3.3321418 1.0712587 * 3.3508157 4 CARBON 2.3539669 * 3.5497851 2.0918947 * 2.8383406 * 5 CARBON 0.0000000 1.2839863 * 3.5206697 1.1098566 * 6 OXYGEN 1.2839863 * 0.0000000 4.2833856 1.8669003 * 7 HYDROGEN 3.5206697 4.2833856 0.0000000 4.4219282 8 HYDROGEN 1.1098566 * 1.8669003 * 4.4219282 0.0000000 9 HYDROGEN 3.1383825 4.4045733 2.8481765 * 3.3119458 HYDROGEN 1 HYDROGEN 4.6838362 2 OXYGEN 3.2503314 3 CARBON 2.2980246 * 4 CARBON 1.0621394 * 5 CARBON 3.1383825 6 OXYGEN 4.4045733 7 HYDROGEN 2.8481765 * 8 HYDROGEN 3.3119458 9 HYDROGEN 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.27 , TOTAL = 6609.5 SECONDS ( 110.2 MIN) WALL CLOCK TIME: STEP = 0.27 , TOTAL = 12584.3 SECONDS ( 209.7 MIN) CPU UTILIZATION: STEP = 98.58%, TOTAL = 52.52% CONDITION NUMBER OF OVERLAP MATRIX IS: 3.16680192E+00 ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.65 , TOTAL = 6610.2 SECONDS ( 110.2 MIN) WALL CLOCK TIME: STEP = 0.65 , TOTAL = 12585.0 SECONDS ( 209.7 MIN) CPU UTILIZATION: STEP = 100.49%, TOTAL = 52.52% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.172759943 -265.172759943 0.008912 2.504E-04 1 0.0000 2 -265.173565512 -0.000805569 0.002790 1.004E-04 1 0.0000 3 -265.173657696 -0.000092184 0.001594 1.876E-05 1 0.0000 4 -265.173673960 -0.000016264 0.000803 2.091E-05 1 0.0000 5 -265.173680463 -0.000006503 0.000506 2.968E-05 1 0.0000 6 -265.173683504 -0.000003040 0.000235 5.945E-06 1 0.0000 7 -265.173684061 -0.000000557 0.000143 1.668E-06 1 0.0000 8 -265.173684238 -0.000000177 0.000051 2.998E-07 1 0.0000 9 -265.173684259 -0.000000021 0.000012 1.211E-07 1 0.0000 10 -265.173684261 -0.000000002 0.000004 5.989E-08 1 0.0000 11 -265.173684262 0.000000000 0.000002 2.393E-08 1 0.0000 12 -265.173684262 0.000000000 0.000001 6.569E-09 1 0.0000 13 -265.173684262 0.000000000 0.000001 6.023E-10 1 0.0000 14 -265.173684262 0.000000000 0.000000 2.741E-11 1 0.0000 15 -265.173684262 0.000000000 0.000000 1.315E-12 1 0.0000 16 -265.173684262 0.000000000 0.000000 9.374E-14 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1736842619 AFTER 16 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 16.19 , TOTAL = 6626.3 SECONDS ( 110.4 MIN) WALL CLOCK TIME: STEP = 30.67 , TOTAL = 12615.7 SECONDS ( 210.3 MIN) CPU UTILIZATION: STEP = 52.78%, TOTAL = 52.52% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.32 , TOTAL = 6626.7 SECONDS ( 110.4 MIN) WALL CLOCK TIME: STEP = 0.32 , TOTAL = 12616.0 SECONDS ( 210.3 MIN) CPU UTILIZATION: STEP = 98.97%, TOTAL = 52.53% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.30 , TOTAL = 6627.0 SECONDS ( 110.4 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 12616.3 SECONDS ( 210.3 MIN) CPU UTILIZATION: STEP = 104.13%, TOTAL = 52.53% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.173747159 -265.173747159 0.000108 2.965E-08 1 0.0000 2 -265.173747193 -0.000000034 0.000027 6.022E-09 1 0.0000 3 -265.173747202 -0.000000009 0.000015 5.379E-09 1 0.0000 4 -265.173747204 -0.000000003 0.000010 2.440E-09 1 0.0000 5 -265.173747205 -0.000000001 0.000004 2.303E-09 1 0.0000 6 -265.173747205 0.000000000 0.000003 1.125E-09 1 0.0000 7 -265.173747205 0.000000000 0.000001 3.512E-10 1 0.0000 8 -265.173747205 0.000000000 0.000001 5.414E-11 1 0.0000 9 -265.173747205 0.000000000 0.000000 1.136E-11 1 0.0000 10 -265.173747205 0.000000000 0.000000 1.332E-12 1 0.0000 11 -265.173747205 0.000000000 0.000000 1.080E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1737472053 AFTER 11 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 11.66 , TOTAL = 6638.6 SECONDS ( 110.6 MIN) WALL CLOCK TIME: STEP = 21.65 , TOTAL = 12637.9 SECONDS ( 210.6 MIN) CPU UTILIZATION: STEP = 53.85%, TOTAL = 52.53% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.31 , TOTAL = 6638.9 SECONDS ( 110.6 MIN) WALL CLOCK TIME: STEP = 0.30 , TOTAL = 12638.2 SECONDS ( 210.6 MIN) CPU UTILIZATION: STEP = 102.19%, TOTAL = 52.53% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.31 , TOTAL = 6639.3 SECONDS ( 110.7 MIN) WALL CLOCK TIME: STEP = 0.31 , TOTAL = 12638.5 SECONDS ( 210.6 MIN) CPU UTILIZATION: STEP = 100.62%, TOTAL = 52.53% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.173810101 -265.173810101 0.000108 2.956E-08 1 0.0000 2 -265.173810135 -0.000000034 0.000027 5.986E-09 1 0.0000 3 -265.173810144 -0.000000009 0.000015 5.377E-09 1 0.0000 4 -265.173810147 -0.000000003 0.000010 2.469E-09 1 0.0000 5 -265.173810147 -0.000000001 0.000004 2.329E-09 1 0.0000 6 -265.173810147 0.000000000 0.000003 1.133E-09 1 0.0000 7 -265.173810148 0.000000000 0.000001 3.516E-10 1 0.0000 8 -265.173810148 0.000000000 0.000001 5.352E-11 1 0.0000 9 -265.173810148 0.000000000 0.000000 1.127E-11 1 0.0000 10 -265.173810148 0.000000000 0.000000 1.305E-12 1 0.0000 11 -265.173810148 0.000000000 0.000000 1.038E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1738101475 AFTER 11 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 11.71 , TOTAL = 6651.0 SECONDS ( 110.8 MIN) WALL CLOCK TIME: STEP = 23.29 , TOTAL = 12661.8 SECONDS ( 211.0 MIN) CPU UTILIZATION: STEP = 50.28%, TOTAL = 52.53% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.29 , TOTAL = 6651.3 SECONDS ( 110.9 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 12662.1 SECONDS ( 211.0 MIN) CPU UTILIZATION: STEP = 100.52%, TOTAL = 52.53% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.29 , TOTAL = 6651.5 SECONDS ( 110.9 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 12662.4 SECONDS ( 211.0 MIN) CPU UTILIZATION: STEP = 100.67%, TOTAL = 52.53% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.173622086 -265.173622086 0.000165 6.935E-08 1 0.0000 2 -265.173622170 -0.000000083 0.000040 1.613E-08 1 0.0000 3 -265.173622192 -0.000000022 0.000024 1.638E-08 1 0.0000 4 -265.173622199 -0.000000007 0.000017 6.194E-09 1 0.0000 5 -265.173622200 -0.000000001 0.000010 6.788E-09 1 0.0000 6 -265.173622201 -0.000000001 0.000005 2.310E-09 1 0.0000 7 -265.173622201 0.000000000 0.000002 1.061E-09 1 0.0000 8 -265.173622201 0.000000000 0.000001 1.820E-10 1 0.0000 9 -265.173622201 0.000000000 0.000000 3.386E-11 1 0.0000 10 -265.173622201 0.000000000 0.000000 4.059E-12 1 0.0000 11 -265.173622201 0.000000000 0.000000 2.381E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1736222012 AFTER 11 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 11.79 , TOTAL = 6663.3 SECONDS ( 111.1 MIN) WALL CLOCK TIME: STEP = 21.86 , TOTAL = 12684.3 SECONDS ( 211.4 MIN) CPU UTILIZATION: STEP = 53.94%, TOTAL = 52.53% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.15 , TOTAL = 6663.5 SECONDS ( 111.1 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 12684.6 SECONDS ( 211.4 MIN) CPU UTILIZATION: STEP = 52.01%, TOTAL = 52.53% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.17 , TOTAL = 6663.6 SECONDS ( 111.1 MIN) WALL CLOCK TIME: STEP = 0.32 , TOTAL = 12684.9 SECONDS ( 211.4 MIN) CPU UTILIZATION: STEP = 52.78%, TOTAL = 52.53% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.173560059 -265.173560059 0.000050 8.227E-09 1 0.0000 2 -265.173560067 -0.000000009 0.000014 1.220E-09 1 0.0000 3 -265.173560069 -0.000000002 0.000007 5.493E-10 1 0.0000 4 -265.173560070 0.000000000 0.000005 4.100E-10 1 0.0000 5 -265.173560070 0.000000000 0.000003 1.691E-10 1 0.0000 6 -265.173560070 0.000000000 0.000001 1.729E-10 1 0.0000 7 -265.173560070 0.000000000 0.000001 6.890E-11 1 0.0000 8 -265.173560070 0.000000000 0.000000 2.334E-11 1 0.0000 9 -265.173560070 0.000000000 0.000000 2.866E-12 1 0.0000 10 -265.173560070 0.000000000 0.000000 3.896E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1735600698 AFTER 10 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 10.51 , TOTAL = 6674.2 SECONDS ( 111.2 MIN) WALL CLOCK TIME: STEP = 20.68 , TOTAL = 12705.6 SECONDS ( 211.8 MIN) CPU UTILIZATION: STEP = 50.82%, TOTAL = 52.53% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.15 , TOTAL = 6674.3 SECONDS ( 111.2 MIN) WALL CLOCK TIME: STEP = 0.31 , TOTAL = 12705.9 SECONDS ( 211.8 MIN) CPU UTILIZATION: STEP = 47.83%, TOTAL = 52.53% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.15 , TOTAL = 6674.5 SECONDS ( 111.2 MIN) WALL CLOCK TIME: STEP = 0.28 , TOTAL = 12706.1 SECONDS ( 211.8 MIN) CPU UTILIZATION: STEP = 53.94%, TOTAL = 52.53% Norm(a2) = 0.1475625637 Norm(b2) = 0.1969932046 Norm(a1) = 0.1445194722 Norm(b1) = 0.1826917767 Alpha(a2,b2) = 0.2898011257 Alpha(a1,b1) = 0.2916961672 Alpha(a1,a2) = 0.9573015042 Alpha(b1,b2) = 0.9725807651 Alpha(a1,b2) = 0.3728518837 Alpha(a2,b1) = 0.1543667622 Lambda 1 = -0.1690072816 Lambda 2 = 1.5903779519 Lambda sc = 1.3264819412 Lambda = 1.3264819412 DELTA ENERGY IS 0.001224665211 NSERCH=109 ENERGY= -265.2553727 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 HYDROGEN 1.0 0.0224715 -0.0131737 0.0000000 2 OXYGEN 8.0 -0.0379562 0.1492840 0.0000000 3 CARBON 6.0 -0.0381587 -0.1430501 0.0000000 4 CARBON 6.0 0.1422936 0.0947327 0.0000000 5 CARBON 6.0 0.0130291 0.0660633 0.0000000 6 OXYGEN 8.0 0.0270728 -0.1662593 0.0000000 7 HYDROGEN 1.0 -0.0110980 -0.0322911 0.0000000 8 HYDROGEN 1.0 -0.0755251 0.0423554 0.0000000 9 HYDROGEN 1.0 -0.0421290 0.0023388 0.0000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 SYM.CRD. 2.2749105 -0.0164283 2 SYM.CRD. -0.0946186 0.0426344 3 SYM.CRD. 0.2819801 -0.0224630 4 SYM.CRD. -0.2958570 0.0542556 5 SYM.CRD. -3.3341614 -0.0054435 6 SYM.CRD. -1.4626476 0.1925923 7 SYM.CRD. 0.0000000 0.0000000 8 SYM.CRD. 0.0000000 0.0000000 9 SYM.CRD. -0.5821256 -0.0431170 10 SYM.CRD. 0.1565908 -0.0483555 11 SYM.CRD. 0.0000000 0.0000000 12 SYM.CRD. -0.6561239 -0.0451989 13 SYM.CRD. -0.0437084 -0.0129782 14 SYM.CRD. 0.1898721 -0.0544143 15 SYM.CRD. -0.0785034 -0.0830158 16 SYM.CRD. -0.0263774 -0.0984658 17 SYM.CRD. 0.1086614 0.0739379 18 SYM.CRD. 0.0000000 0.0000000 19 SYM.CRD. 0.6708029 0.0044773 20 SYM.CRD. 0.0000000 0.0000000 21 SYM.CRD. 0.0000000 0.0000000 MAXIMUM GRADIENT = 0.1925923 RMS GRADIENT = 0.0594021 HESSIAN UPDATED USING THE BFGS FORMULA RADIUS OF STEP TAKEN= 0.09254 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00022069 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00959973 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.13510126 TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.09 , TOTAL = 6674.5 SECONDS ( 111.2 MIN) WALL CLOCK TIME: STEP = 0.16 , TOTAL = 12706.3 SECONDS ( 211.8 MIN) CPU UTILIZATION: STEP = 56.05%, TOTAL = 52.53% NSERCH= 110 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -1.2758707211 0.6061404974 0.0000000000 OXYGEN 8.0 0.2533822036 -0.5844018690 0.0000000000 CARBON 6.0 0.9734705871 -1.6543522125 0.0000000000 CARBON 6.0 0.3151297208 -2.7848304531 0.0000000000 CARBON 6.0 -1.4395993092 -1.2277396654 0.0000000000 OXYGEN 8.0 -1.9655955264 -0.0448815638 0.0000000000 HYDROGEN 1.0 2.0466465372 -1.6032653888 0.0000000000 HYDROGEN 1.0 -2.3501092437 -1.8569797633 0.0000000000 HYDROGEN 1.0 0.2863786937 -3.8486243482 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -1.2758707211 0.6061404974 0.0000000000 OXYGEN 8.0 0.2533822036 -0.5844018690 0.0000000000 CARBON 6.0 0.9734705871 -1.6543522125 0.0000000000 CARBON 6.0 0.3151297208 -2.7848304531 0.0000000000 CARBON 6.0 -1.4395993092 -1.2277396654 0.0000000000 OXYGEN 8.0 -1.9655955264 -0.0448815638 0.0000000000 HYDROGEN 1.0 2.0466465372 -1.6032653888 0.0000000000 HYDROGEN 1.0 -2.3501092437 -1.8569797633 0.0000000000 HYDROGEN 1.0 0.2863786937 -3.8486243482 0.0000000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 1 2 3.6623678 1.9380417 2 STRETCH 1 6 1.7923033 0.9484461 3 STRETCH 2 3 2.4371759 1.2896980 4 STRETCH 3 4 2.4721442 1.3082025 5 STRETCH 3 7 2.0303050 1.0743912 6 STRETCH 4 5 4.4332527 2.3459765 7 STRETCH 4 9 2.0110130 1.0641823 8 STRETCH 5 6 2.4463197 1.2945367 9 STRETCH 5 8 2.0915190 1.1067843 10 BEND 1 2 3 2.8246791 161.8421888 11 BEND 1 6 5 1.9089129 109.3726529 12 BEND 2 1 6 1.7235523 98.7522725 13 BEND 2 3 4 2.0218657 115.8443691 14 BEND 2 3 7 2.1156108 121.2155722 15 BEND 3 4 5 1.3723491 78.6298109 16 BEND 3 4 9 2.6412680 151.3335069 17 BEND 4 3 7 2.1457088 122.9400587 18 BEND 4 5 6 2.7150116 155.5587058 19 BEND 4 5 8 1.8110825 103.7673850 20 BEND 5 4 9 2.2695683 130.0366822 21 BEND 6 5 8 1.7570912 100.6739092 22 TORSION 1 2 3 4 0.0000000 0.0000000 23 TORSION 1 6 5 4 0.0000000 0.0000000 24 TORSION 2 1 6 5 0.0000000 0.0000000 25 TORSION 2 3 4 5 0.0000000 0.0000000 26 TORSION 3 2 1 6 0.0000000 0.0000000 27 TORSION 3 4 5 6 0.0000000 0.0000000 28 TORSION 7 3 4 9 0.0000000 0.0000000 29 TORSION 8 5 4 9 0.0000000 0.0000000 30 PLA.BEND 1 2 3 7 0.0000000 0.0000000 31 PLA.BEND 1 6 5 8 0.0000000 0.0000000 32 PLA.BEND 2 3 4 9 0.0000000 0.0000000 33 PLA.BEND 3 4 5 8 0.0000000 0.0000000 34 PLA.BEND 5 4 3 7 0.0000000 0.0000000 35 PLA.BEND 6 5 4 9 0.0000000 0.0000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ HYDROGEN OXYGEN CARBON CARBON 1 HYDROGEN 0.0000000 1.9380417 * 3.1889440 3.7456597 2 OXYGEN 1.9380417 * 0.0000000 1.2896980 * 2.2012948 * 3 CARBON 3.1889440 1.2896980 * 0.0000000 1.3082025 * 4 CARBON 3.7456597 2.2012948 * 1.3082025 * 0.0000000 5 CARBON 1.8411745 * 1.8110963 * 2.4504907 * 2.3459765 * 6 OXYGEN 0.9484461 * 2.2836253 * 3.3508962 3.5649723 7 HYDROGEN 3.9900621 2.0624936 * 1.0743912 * 2.0962458 * 8 HYDROGEN 2.6871825 * 2.8978651 * 3.3297509 2.8221279 * 9 HYDROGEN 4.7207577 3.2643892 2.2993315 * 1.0641823 * CARBON OXYGEN HYDROGEN HYDROGEN 1 HYDROGEN 1.8411745 * 0.9484461 * 3.9900621 2.6871825 * 2 OXYGEN 1.8110963 * 2.2836253 * 2.0624936 * 2.8978651 * 3 CARBON 2.4504907 * 3.3508962 1.0743912 * 3.3297509 4 CARBON 2.3459765 * 3.5649723 2.0962458 * 2.8221279 * 5 CARBON 0.0000000 1.2945367 * 3.5064126 1.1067843 * 6 OXYGEN 1.2945367 * 0.0000000 4.3042591 1.8524445 * 7 HYDROGEN 3.5064126 4.3042591 0.0000000 4.4040700 8 HYDROGEN 1.1067843 * 1.8524445 * 4.4040700 0.0000000 9 HYDROGEN 3.1381582 4.4203899 2.8531000 * 3.3041968 HYDROGEN 1 HYDROGEN 4.7207577 2 OXYGEN 3.2643892 3 CARBON 2.2993315 * 4 CARBON 1.0641823 * 5 CARBON 3.1381582 6 OXYGEN 4.4203899 7 HYDROGEN 2.8531000 * 8 HYDROGEN 3.3041968 9 HYDROGEN 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.09 , TOTAL = 6674.6 SECONDS ( 111.2 MIN) WALL CLOCK TIME: STEP = 0.21 , TOTAL = 12706.5 SECONDS ( 211.8 MIN) CPU UTILIZATION: STEP = 43.17%, TOTAL = 52.53% CONDITION NUMBER OF OVERLAP MATRIX IS: 3.16602624E+00 ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.25 , TOTAL = 6674.9 SECONDS ( 111.2 MIN) WALL CLOCK TIME: STEP = 0.49 , TOTAL = 12707.0 SECONDS ( 211.8 MIN) CPU UTILIZATION: STEP = 51.35%, TOTAL = 52.53% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.174573963 -265.174573963 0.010490 1.678E-04 1 0.0000 2 -265.175125799 -0.000551836 0.003031 8.727E-05 1 0.0000 3 -265.175200676 -0.000074877 0.001714 2.277E-05 1 0.0000 4 -265.175214474 -0.000013798 0.000826 4.029E-05 1 0.0000 5 -265.175223460 -0.000008986 0.000482 2.514E-05 1 0.0000 6 -265.175226122 -0.000002662 0.000212 4.142E-06 1 0.0000 7 -265.175226480 -0.000000359 0.000141 1.108E-06 1 0.0000 8 -265.175226573 -0.000000093 0.000046 3.795E-07 1 0.0000 9 -265.175226587 -0.000000013 0.000015 1.950E-07 1 0.0000 10 -265.175226589 -0.000000003 0.000004 1.139E-07 1 0.0000 11 -265.175226590 -0.000000001 0.000002 2.383E-08 1 0.0000 12 -265.175226590 0.000000000 0.000001 7.230E-09 1 0.0000 13 -265.175226590 0.000000000 0.000001 1.868E-10 1 0.0000 14 -265.175226590 0.000000000 0.000000 1.444E-11 1 0.0000 15 -265.175226590 0.000000000 0.000000 1.698E-12 1 0.0000 16 -265.175226590 0.000000000 0.000000 3.387E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1752265902 AFTER 16 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 15.94 , TOTAL = 6690.8 SECONDS ( 111.5 MIN) WALL CLOCK TIME: STEP = 30.47 , TOTAL = 12737.5 SECONDS ( 212.3 MIN) CPU UTILIZATION: STEP = 52.31%, TOTAL = 52.53% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.15 , TOTAL = 6691.0 SECONDS ( 111.5 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 12737.8 SECONDS ( 212.3 MIN) CPU UTILIZATION: STEP = 52.02%, TOTAL = 52.53% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.15 , TOTAL = 6691.1 SECONDS ( 111.5 MIN) WALL CLOCK TIME: STEP = 0.28 , TOTAL = 12738.0 SECONDS ( 212.3 MIN) CPU UTILIZATION: STEP = 53.94%, TOTAL = 52.53% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.175289291 -265.175289291 0.000103 2.778E-08 1 0.0000 2 -265.175289323 -0.000000032 0.000025 5.475E-09 1 0.0000 3 -265.175289331 -0.000000008 0.000014 5.273E-09 1 0.0000 4 -265.175289333 -0.000000002 0.000009 2.709E-09 1 0.0000 5 -265.175289334 -0.000000001 0.000004 2.369E-09 1 0.0000 6 -265.175289334 0.000000000 0.000002 1.034E-09 1 0.0000 7 -265.175289334 0.000000000 0.000002 2.615E-10 1 0.0000 8 -265.175289334 0.000000000 0.000000 6.225E-11 1 0.0000 9 -265.175289334 0.000000000 0.000000 9.026E-12 1 0.0000 10 -265.175289334 0.000000000 0.000000 1.474E-12 1 0.0000 11 -265.175289334 0.000000000 0.000000 1.018E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1752893342 AFTER 11 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 11.36 , TOTAL = 6702.5 SECONDS ( 111.7 MIN) WALL CLOCK TIME: STEP = 21.79 , TOTAL = 12759.8 SECONDS ( 212.7 MIN) CPU UTILIZATION: STEP = 52.13%, TOTAL = 52.53% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.14 , TOTAL = 6702.6 SECONDS ( 111.7 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 12760.1 SECONDS ( 212.7 MIN) CPU UTILIZATION: STEP = 48.84%, TOTAL = 52.53% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.17 , TOTAL = 6702.8 SECONDS ( 111.7 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 12760.4 SECONDS ( 212.7 MIN) CPU UTILIZATION: STEP = 59.01%, TOTAL = 52.53% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.175352028 -265.175352028 0.000104 2.811E-08 1 0.0000 2 -265.175352061 -0.000000033 0.000026 5.597E-09 1 0.0000 3 -265.175352069 -0.000000008 0.000015 5.345E-09 1 0.0000 4 -265.175352071 -0.000000002 0.000009 2.616E-09 1 0.0000 5 -265.175352072 -0.000000001 0.000004 2.330E-09 1 0.0000 6 -265.175352072 0.000000000 0.000002 1.026E-09 1 0.0000 7 -265.175352072 0.000000000 0.000002 2.707E-10 1 0.0000 8 -265.175352072 0.000000000 0.000000 6.454E-11 1 0.0000 9 -265.175352072 0.000000000 0.000000 8.761E-12 1 0.0000 10 -265.175352072 0.000000000 0.000000 1.406E-12 1 0.0000 11 -265.175352072 0.000000000 0.000000 9.789E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1753520721 AFTER 11 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 10.18 , TOTAL = 6713.0 SECONDS ( 111.9 MIN) WALL CLOCK TIME: STEP = 21.13 , TOTAL = 12781.5 SECONDS ( 213.0 MIN) CPU UTILIZATION: STEP = 48.19%, TOTAL = 52.52% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.28 , TOTAL = 6713.3 SECONDS ( 111.9 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 12781.8 SECONDS ( 213.0 MIN) CPU UTILIZATION: STEP = 96.99%, TOTAL = 52.52% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.30 , TOTAL = 6713.6 SECONDS ( 111.9 MIN) WALL CLOCK TIME: STEP = 0.28 , TOTAL = 12782.1 SECONDS ( 213.0 MIN) CPU UTILIZATION: STEP = 107.87%, TOTAL = 52.52% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.175164399 -265.175164399 0.000161 6.670E-08 1 0.0000 2 -265.175164479 -0.000000080 0.000039 1.530E-08 1 0.0000 3 -265.175164500 -0.000000021 0.000023 1.581E-08 1 0.0000 4 -265.175164507 -0.000000007 0.000016 6.168E-09 1 0.0000 5 -265.175164508 -0.000000001 0.000009 6.510E-09 1 0.0000 6 -265.175164508 -0.000000001 0.000005 2.044E-09 1 0.0000 7 -265.175164509 0.000000000 0.000002 9.127E-10 1 0.0000 8 -265.175164509 0.000000000 0.000001 1.791E-10 1 0.0000 9 -265.175164509 0.000000000 0.000000 2.686E-11 1 0.0000 10 -265.175164509 0.000000000 0.000000 3.799E-12 1 0.0000 11 -265.175164509 0.000000000 0.000000 1.923E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1751645087 AFTER 11 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 10.61 , TOTAL = 6724.2 SECONDS ( 112.1 MIN) WALL CLOCK TIME: STEP = 21.47 , TOTAL = 12803.6 SECONDS ( 213.4 MIN) CPU UTILIZATION: STEP = 49.42%, TOTAL = 52.52% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.35 , TOTAL = 6724.5 SECONDS ( 112.1 MIN) WALL CLOCK TIME: STEP = 0.35 , TOTAL = 12803.9 SECONDS ( 213.4 MIN) CPU UTILIZATION: STEP = 100.38%, TOTAL = 52.52% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.32 , TOTAL = 6724.8 SECONDS ( 112.1 MIN) WALL CLOCK TIME: STEP = 0.30 , TOTAL = 12804.2 SECONDS ( 213.4 MIN) CPU UTILIZATION: STEP = 107.00%, TOTAL = 52.52% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.175102344 -265.175102344 0.000047 7.856E-09 1 0.0000 2 -265.175102353 -0.000000008 0.000013 1.125E-09 1 0.0000 3 -265.175102355 -0.000000002 0.000008 5.375E-10 1 0.0000 4 -265.175102355 0.000000000 0.000005 4.919E-10 1 0.0000 5 -265.175102355 0.000000000 0.000003 2.674E-10 1 0.0000 6 -265.175102355 0.000000000 0.000001 2.289E-10 1 0.0000 7 -265.175102355 0.000000000 0.000001 5.112E-11 1 0.0000 8 -265.175102355 0.000000000 0.000000 2.059E-11 1 0.0000 9 -265.175102355 0.000000000 0.000000 1.812E-12 1 0.0000 10 -265.175102355 0.000000000 0.000000 4.970E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1751023551 AFTER 10 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 9.49 , TOTAL = 6734.3 SECONDS ( 112.2 MIN) WALL CLOCK TIME: STEP = 19.70 , TOTAL = 12823.9 SECONDS ( 213.7 MIN) CPU UTILIZATION: STEP = 48.17%, TOTAL = 52.51% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.17 , TOTAL = 6734.5 SECONDS ( 112.2 MIN) WALL CLOCK TIME: STEP = 0.34 , TOTAL = 12824.3 SECONDS ( 213.7 MIN) CPU UTILIZATION: STEP = 50.02%, TOTAL = 52.51% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.18 , TOTAL = 6734.7 SECONDS ( 112.2 MIN) WALL CLOCK TIME: STEP = 0.34 , TOTAL = 12824.6 SECONDS ( 213.7 MIN) CPU UTILIZATION: STEP = 53.56%, TOTAL = 52.51% Norm(a2) = 0.1226692655 Norm(b2) = 0.1947898114 Norm(a1) = 0.1475625637 Norm(b1) = 0.1969932046 Alpha(a2,b2) = 0.2849168045 Alpha(a1,b1) = 0.2898011257 Alpha(a1,a2) = 0.9752734323 Alpha(b1,b2) = 0.9930890490 Alpha(a1,b2) = 0.2890113842 Alpha(a2,b1) = 0.2733387433 Lambda 1 = -0.2694934260 Lambda 2 = 2.3850193252 Lambda sc = 2.3474838390 Lambda = 2.3474838390 DELTA ENERGY IS 0.000936410395 NSERCH=110 ENERGY= -265.2562237 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 HYDROGEN 1.0 0.0410120 -0.0073930 0.0000000 2 OXYGEN 8.0 -0.0771929 0.2395844 0.0000000 3 CARBON 6.0 -0.0389847 -0.2537347 0.0000000 4 CARBON 6.0 0.1956899 0.1656000 0.0000000 5 CARBON 6.0 0.0408836 0.0770205 0.0000000 6 OXYGEN 8.0 0.0233363 -0.2437773 0.0000000 7 HYDROGEN 1.0 -0.0145988 -0.0448918 0.0000000 8 HYDROGEN 1.0 -0.1138384 0.0687746 0.0000000 9 HYDROGEN 1.0 -0.0563069 -0.0011827 0.0000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 SYM.CRD. 2.2717187 -0.0315344 2 SYM.CRD. -0.0967570 0.0679493 3 SYM.CRD. 0.2764327 -0.0413595 4 SYM.CRD. -0.3082967 0.0654980 5 SYM.CRD. -3.3500866 -0.0264541 6 SYM.CRD. -1.4644271 0.2846975 7 SYM.CRD. 0.0000000 0.0000000 8 SYM.CRD. 0.0000000 0.0000000 9 SYM.CRD. -0.5941102 -0.0580164 10 SYM.CRD. 0.1830497 -0.0599786 11 SYM.CRD. 0.0000000 0.0000000 12 SYM.CRD. -0.6704548 -0.0706103 13 SYM.CRD. -0.0468080 -0.0116012 14 SYM.CRD. 0.2058361 -0.0887317 15 SYM.CRD. -0.0635938 -0.1287623 16 SYM.CRD. -0.0461052 -0.1621516 17 SYM.CRD. 0.1070463 0.1171921 18 SYM.CRD. 0.0000000 0.0000000 19 SYM.CRD. 0.6671429 -0.0196000 20 SYM.CRD. 0.0000000 0.0000000 21 SYM.CRD. 0.0000000 0.0000000 MAXIMUM GRADIENT = 0.2846975 RMS GRADIENT = 0.0900562 HESSIAN UPDATED USING THE BFGS FORMULA RADIUS OF STEP TAKEN= 0.10160 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00032208 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000006 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 5 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 6 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 7 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 8 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 9 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 10 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 11 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 12 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 13 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 14 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 15 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 16 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 17 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 18 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 19 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 20 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 21 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 22 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 23 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 24 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 25 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 26 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 27 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 28 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 29 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 30 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 31 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 32 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 33 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 34 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 35 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 36 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 37 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 38 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 39 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 40 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 41 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 42 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 43 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 44 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 45 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 46 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 47 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 48 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 49 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00809488 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.14320825 TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.91 , TOTAL = 6735.6 SECONDS ( 112.3 MIN) WALL CLOCK TIME: STEP = 1.84 , TOTAL = 12826.4 SECONDS ( 213.8 MIN) CPU UTILIZATION: STEP = 49.39%, TOTAL = 52.51% NSERCH= 111 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -1.3017079735 0.6190289994 0.0000000000 OXYGEN 8.0 0.2628298246 -0.5726469939 0.0000000000 CARBON 6.0 0.9709724579 -1.6666533401 0.0000000000 CARBON 6.0 0.3112062428 -2.7914216560 0.0000000000 CARBON 6.0 -1.4186965164 -1.2260424822 0.0000000000 OXYGEN 8.0 -1.9853538168 -0.0432004883 0.0000000000 HYDROGEN 1.0 2.0482029215 -1.6059013032 0.0000000000 HYDROGEN 1.0 -2.3100055618 -1.8687162266 0.0000000000 HYDROGEN 1.0 0.2617686406 -3.8556390240 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -1.3017079735 0.6190289994 0.0000000000 OXYGEN 8.0 0.2628298246 -0.5726469939 0.0000000000 CARBON 6.0 0.9709724579 -1.6666533401 0.0000000000 CARBON 6.0 0.3112062428 -2.7914216560 0.0000000000 CARBON 6.0 -1.4186965164 -1.2260424822 0.0000000000 OXYGEN 8.0 -1.9853538168 -0.0432004883 0.0000000000 HYDROGEN 1.0 2.0482029215 -1.6059013032 0.0000000000 HYDROGEN 1.0 -2.3100055618 -1.8687162266 0.0000000000 HYDROGEN 1.0 0.2617686406 -3.8556390240 0.0000000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 1 2 3.7165055 1.9666902 2 STRETCH 1 6 1.7986375 0.9517981 3 STRETCH 2 3 2.4626805 1.3031945 4 STRETCH 3 4 2.4641876 1.3039920 5 STRETCH 3 7 2.0389051 1.0789422 6 STRETCH 4 5 4.4087658 2.3330185 7 STRETCH 4 9 2.0132480 1.0653650 8 STRETCH 5 6 2.4785078 1.3115699 9 STRETCH 5 8 2.0765168 1.0988455 10 BEND 1 2 3 2.7962002 160.2104715 11 BEND 1 6 5 1.8935241 108.4909384 12 BEND 2 1 6 1.7211717 98.6158744 13 BEND 2 3 4 2.0366296 116.6902823 14 BEND 2 3 7 2.0889294 119.6868362 15 BEND 3 4 5 1.3657769 78.2532527 16 BEND 3 4 9 2.6575205 152.2647113 17 BEND 4 3 7 2.1576263 123.6228815 18 BEND 4 5 6 2.7530681 157.7391807 19 BEND 4 5 8 1.7813693 102.0649416 20 BEND 5 4 9 2.2598879 129.4820360 21 BEND 6 5 8 1.7487480 100.1958776 22 TORSION 1 2 3 4 0.0000000 0.0000000 23 TORSION 1 6 5 4 0.0000000 0.0000000 24 TORSION 2 1 6 5 0.0000000 0.0000000 25 TORSION 2 3 4 5 0.0000000 0.0000000 26 TORSION 3 2 1 6 0.0000000 0.0000000 27 TORSION 3 4 5 6 0.0000000 0.0000000 28 TORSION 7 3 4 9 0.0000000 0.0000000 29 TORSION 8 5 4 9 0.0000000 0.0000000 30 PLA.BEND 1 2 3 7 0.0000000 0.0000000 31 PLA.BEND 1 6 5 8 0.0000000 0.0000000 32 PLA.BEND 2 3 4 9 0.0000000 0.0000000 33 PLA.BEND 3 4 5 8 0.0000000 0.0000000 34 PLA.BEND 5 4 3 7 0.0000000 0.0000000 35 PLA.BEND 6 5 4 9 0.0000000 0.0000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ HYDROGEN OXYGEN CARBON CARBON 1 HYDROGEN 0.0000000 1.9666902 * 3.2232623 3.7726206 2 OXYGEN 1.9666902 * 0.0000000 1.3031945 * 2.2193020 * 3 CARBON 3.2232623 1.3031945 * 0.0000000 1.3039920 * 4 CARBON 3.7726206 2.2193020 * 1.3039920 * 0.0000000 5 CARBON 1.8487766 * 1.8040112 * 2.4299497 * 2.3330185 * 6 OXYGEN 0.9517981 * 2.3096847 * 3.3727532 3.5814673 7 HYDROGEN 4.0214696 2.0628067 * 1.0789422 * 2.1030017 * 8 HYDROGEN 2.6843138 * 2.8808466 * 3.2871943 2.7788733 * 9 HYDROGEN 4.7399486 3.2829922 2.3010059 * 1.0653650 * CARBON OXYGEN HYDROGEN HYDROGEN 1 HYDROGEN 1.8487766 * 0.9517981 * 4.0214696 2.6843138 * 2 OXYGEN 1.8040112 * 2.3096847 * 2.0628067 * 2.8808466 * 3 CARBON 2.4299497 * 3.3727532 1.0789422 * 3.2871943 4 CARBON 2.3330185 * 3.5814673 2.1030017 * 2.7788733 * 5 CARBON 0.0000000 1.3115699 * 3.4876474 1.0988455 * 6 OXYGEN 1.3115699 * 0.0000000 4.3256923 1.8541592 * 7 HYDROGEN 3.4876474 4.3256923 0.0000000 4.3661256 8 HYDROGEN 1.0988455 * 1.8541592 * 4.3661256 0.0000000 9 HYDROGEN 3.1206956 4.4254092 2.8727456 * 3.2499053 HYDROGEN 1 HYDROGEN 4.7399486 2 OXYGEN 3.2829922 3 CARBON 2.3010059 * 4 CARBON 1.0653650 * 5 CARBON 3.1206956 6 OXYGEN 4.4254092 7 HYDROGEN 2.8727456 * 8 HYDROGEN 3.2499053 9 HYDROGEN 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.12 , TOTAL = 6735.7 SECONDS ( 112.3 MIN) WALL CLOCK TIME: STEP = 0.21 , TOTAL = 12826.6 SECONDS ( 213.8 MIN) CPU UTILIZATION: STEP = 57.81%, TOTAL = 52.51% CONDITION NUMBER OF OVERLAP MATRIX IS: 3.17896951E+00 ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.22 , TOTAL = 6735.9 SECONDS ( 112.3 MIN) WALL CLOCK TIME: STEP = 0.46 , TOTAL = 12827.1 SECONDS ( 213.8 MIN) CPU UTILIZATION: STEP = 47.71%, TOTAL = 52.51% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.174908196 -265.174908196 0.012059 2.756E-04 1 0.0000 2 -265.175790303 -0.000882106 0.003588 1.290E-04 1 0.0000 3 -265.175900592 -0.000110289 0.002335 2.810E-05 1 0.0000 4 -265.175920693 -0.000020101 0.000884 2.728E-05 1 0.0000 5 -265.175930129 -0.000009436 0.000626 4.310E-05 1 0.0000 6 -265.175934447 -0.000004318 0.000244 5.473E-06 1 0.0000 7 -265.175935144 -0.000000698 0.000102 2.370E-06 1 0.0000 8 -265.175935346 -0.000000201 0.000033 6.548E-07 1 0.0000 9 -265.175935369 -0.000000023 0.000013 1.682E-07 1 0.0000 10 -265.175935372 -0.000000003 0.000004 8.602E-08 1 0.0000 11 -265.175935372 -0.000000001 0.000002 2.605E-08 1 0.0000 12 -265.175935372 0.000000000 0.000001 1.060E-08 1 0.0000 13 -265.175935372 0.000000000 0.000001 5.402E-10 1 0.0000 14 -265.175935372 0.000000000 0.000000 2.677E-11 1 0.0000 15 -265.175935372 0.000000000 0.000000 9.468E-13 1 0.0000 16 -265.175935372 0.000000000 0.000000 8.778E-14 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1759353723 AFTER 16 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 17.04 , TOTAL = 6753.0 SECONDS ( 112.5 MIN) WALL CLOCK TIME: STEP = 31.27 , TOTAL = 12858.4 SECONDS ( 214.3 MIN) CPU UTILIZATION: STEP = 54.50%, TOTAL = 52.52% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.31 , TOTAL = 6753.3 SECONDS ( 112.6 MIN) WALL CLOCK TIME: STEP = 0.31 , TOTAL = 12858.7 SECONDS ( 214.3 MIN) CPU UTILIZATION: STEP = 98.58%, TOTAL = 52.52% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.36 , TOTAL = 6753.6 SECONDS ( 112.6 MIN) WALL CLOCK TIME: STEP = 0.35 , TOTAL = 12859.0 SECONDS ( 214.3 MIN) CPU UTILIZATION: STEP = 103.13%, TOTAL = 52.52% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.175998418 -265.175998418 0.000093 2.498E-08 1 0.0000 2 -265.175998446 -0.000000028 0.000022 5.423E-09 1 0.0000 3 -265.175998453 -0.000000007 0.000013 4.561E-09 1 0.0000 4 -265.175998455 -0.000000002 0.000009 1.416E-09 1 0.0000 5 -265.175998455 0.000000000 0.000006 9.842E-10 1 0.0000 6 -265.175998455 0.000000000 0.000002 7.026E-10 1 0.0000 7 -265.175998455 0.000000000 0.000001 3.874E-10 1 0.0000 8 -265.175998455 0.000000000 0.000000 6.527E-11 1 0.0000 9 -265.175998455 0.000000000 0.000000 8.726E-12 1 0.0000 10 -265.175998455 0.000000000 0.000000 9.843E-13 1 0.0000 11 -265.175998455 0.000000000 0.000000 4.362E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1759984552 AFTER 11 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 10.33 , TOTAL = 6764.0 SECONDS ( 112.7 MIN) WALL CLOCK TIME: STEP = 21.07 , TOTAL = 12880.1 SECONDS ( 214.7 MIN) CPU UTILIZATION: STEP = 49.04%, TOTAL = 52.51% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.10 , TOTAL = 6764.1 SECONDS ( 112.7 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 12880.4 SECONDS ( 214.7 MIN) CPU UTILIZATION: STEP = 34.66%, TOTAL = 52.51% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.12 , TOTAL = 6764.2 SECONDS ( 112.7 MIN) WALL CLOCK TIME: STEP = 0.33 , TOTAL = 12880.7 SECONDS ( 214.7 MIN) CPU UTILIZATION: STEP = 36.14%, TOTAL = 52.51% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.176061482 -265.176061482 0.000096 2.602E-08 1 0.0000 2 -265.176061513 -0.000000030 0.000022 5.553E-09 1 0.0000 3 -265.176061520 -0.000000007 0.000013 4.980E-09 1 0.0000 4 -265.176061522 -0.000000002 0.000009 1.656E-09 1 0.0000 5 -265.176061522 0.000000000 0.000006 1.262E-09 1 0.0000 6 -265.176061522 0.000000000 0.000002 8.261E-10 1 0.0000 7 -265.176061523 0.000000000 0.000001 4.205E-10 1 0.0000 8 -265.176061523 0.000000000 0.000000 6.932E-11 1 0.0000 9 -265.176061523 0.000000000 0.000000 9.097E-12 1 0.0000 10 -265.176061523 0.000000000 0.000000 9.826E-13 1 0.0000 11 -265.176061523 0.000000000 0.000000 4.767E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1760615225 AFTER 11 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 9.89 , TOTAL = 6774.1 SECONDS ( 112.9 MIN) WALL CLOCK TIME: STEP = 21.17 , TOTAL = 12901.9 SECONDS ( 215.0 MIN) CPU UTILIZATION: STEP = 46.72%, TOTAL = 52.50% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.17 , TOTAL = 6774.3 SECONDS ( 112.9 MIN) WALL CLOCK TIME: STEP = 0.33 , TOTAL = 12902.2 SECONDS ( 215.0 MIN) CPU UTILIZATION: STEP = 51.90%, TOTAL = 52.50% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.16 , TOTAL = 6774.4 SECONDS ( 112.9 MIN) WALL CLOCK TIME: STEP = 0.30 , TOTAL = 12902.5 SECONDS ( 215.0 MIN) CPU UTILIZATION: STEP = 54.22%, TOTAL = 52.50% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.175872731 -265.175872731 0.000153 6.343E-08 1 0.0000 2 -265.175872809 -0.000000077 0.000039 1.520E-08 1 0.0000 3 -265.175872828 -0.000000020 0.000021 1.467E-08 1 0.0000 4 -265.175872834 -0.000000006 0.000016 4.912E-09 1 0.0000 5 -265.175872835 -0.000000001 0.000011 3.060E-09 1 0.0000 6 -265.175872835 0.000000000 0.000003 3.057E-09 1 0.0000 7 -265.175872836 0.000000000 0.000002 9.653E-10 1 0.0000 8 -265.175872836 0.000000000 0.000001 2.436E-10 1 0.0000 9 -265.175872836 0.000000000 0.000000 2.038E-11 1 0.0000 10 -265.175872836 0.000000000 0.000000 2.846E-12 1 0.0000 11 -265.175872836 0.000000000 0.000000 1.447E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1758728356 AFTER 11 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 12.46 , TOTAL = 6786.9 SECONDS ( 113.1 MIN) WALL CLOCK TIME: STEP = 22.81 , TOTAL = 12925.3 SECONDS ( 215.4 MIN) CPU UTILIZATION: STEP = 54.62%, TOTAL = 52.51% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.15 , TOTAL = 6787.0 SECONDS ( 113.1 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 12925.6 SECONDS ( 215.4 MIN) CPU UTILIZATION: STEP = 52.18%, TOTAL = 52.51% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.15 , TOTAL = 6787.2 SECONDS ( 113.1 MIN) WALL CLOCK TIME: STEP = 0.28 , TOTAL = 12925.9 SECONDS ( 215.4 MIN) CPU UTILIZATION: STEP = 53.75%, TOTAL = 52.51% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.175810212 -265.175810212 0.000039 7.182E-09 1 0.0000 2 -265.175810219 -0.000000006 0.000010 1.108E-09 1 0.0000 3 -265.175810220 -0.000000001 0.000004 5.593E-10 1 0.0000 4 -265.175810220 0.000000000 0.000003 1.556E-10 1 0.0000 5 -265.175810220 0.000000000 0.000002 7.393E-11 1 0.0000 6 -265.175810220 0.000000000 0.000000 3.926E-11 1 0.0000 7 -265.175810220 0.000000000 0.000000 3.985E-11 1 0.0000 8 -265.175810220 0.000000000 0.000000 9.360E-12 1 0.0000 9 -265.175810220 0.000000000 0.000000 2.236E-12 1 0.0000 10 -265.175810220 0.000000000 0.000000 1.983E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1758102204 AFTER 10 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 10.92 , TOTAL = 6798.1 SECONDS ( 113.3 MIN) WALL CLOCK TIME: STEP = 23.79 , TOTAL = 12949.7 SECONDS ( 215.8 MIN) CPU UTILIZATION: STEP = 45.90%, TOTAL = 52.50% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.16 , TOTAL = 6798.3 SECONDS ( 113.3 MIN) WALL CLOCK TIME: STEP = 0.30 , TOTAL = 12950.0 SECONDS ( 215.8 MIN) CPU UTILIZATION: STEP = 52.68%, TOTAL = 52.50% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.16 , TOTAL = 6798.4 SECONDS ( 113.3 MIN) WALL CLOCK TIME: STEP = 0.30 , TOTAL = 12950.3 SECONDS ( 215.8 MIN) CPU UTILIZATION: STEP = 53.14%, TOTAL = 52.50% Norm(a2) = 0.1400949859 Norm(b2) = 0.1715201575 Norm(a1) = 0.1226692655 Norm(b1) = 0.1947898114 Alpha(a2,b2) = 0.2936018777 Alpha(a1,b1) = 0.2849168045 Alpha(a1,a2) = 0.9498541590 Alpha(b1,b2) = 0.9470390833 Alpha(a1,b2) = 0.1114096363 Alpha(a2,b1) = 0.4379891102 Lambda 1 = -0.1202808591 Lambda 2 = 1.6545662546 Lambda sc = 1.6513283244 Lambda = 1.6513283244 DELTA ENERGY IS 0.000794173624 NSERCH=111 ENERGY= -265.2583504 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 HYDROGEN 1.0 0.0310932 -0.0054432 0.0000000 2 OXYGEN 8.0 0.0103361 0.2193797 0.0000000 3 CARBON 6.0 -0.0618362 -0.1457830 0.0000000 4 CARBON 6.0 0.0989366 0.0827971 0.0000000 5 CARBON 6.0 0.0124227 -0.0084554 0.0000000 6 OXYGEN 8.0 0.0231586 -0.1609340 0.0000000 7 HYDROGEN 1.0 -0.0051910 -0.0287612 0.0000000 8 HYDROGEN 1.0 -0.0710195 0.0477291 0.0000000 9 HYDROGEN 1.0 -0.0379006 -0.0005289 0.0000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 SYM.CRD. 2.2586308 -0.0212834 2 SYM.CRD. -0.1162015 0.0197330 3 SYM.CRD. 0.2705316 -0.0457490 4 SYM.CRD. -0.3221545 0.1356511 5 SYM.CRD. -3.3596970 -0.0237186 6 SYM.CRD. -1.4756421 0.2052486 7 SYM.CRD. 0.0000000 0.0000000 8 SYM.CRD. 0.0000000 0.0000000 9 SYM.CRD. -0.6077818 -0.0938646 10 SYM.CRD. 0.2034155 -0.0311748 11 SYM.CRD. 0.0000000 0.0000000 12 SYM.CRD. -0.6794458 0.0012466 13 SYM.CRD. -0.0388160 0.0279831 14 SYM.CRD. 0.2201797 -0.0327092 15 SYM.CRD. -0.0521155 -0.0587286 16 SYM.CRD. -0.0725640 -0.1214611 17 SYM.CRD. 0.1174624 0.0807863 18 SYM.CRD. 0.0000000 0.0000000 19 SYM.CRD. 0.6652525 -0.0167147 20 SYM.CRD. 0.0000000 0.0000000 21 SYM.CRD. 0.0000000 0.0000000 MAXIMUM GRADIENT = 0.2052486 RMS GRADIENT = 0.0692376 HESSIAN UPDATED USING THE BFGS FORMULA RADIUS OF STEP TAKEN= 0.09061 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00028662 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000006 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 5 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 6 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 7 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 8 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 9 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 10 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 11 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 12 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 13 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 14 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 15 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 16 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 17 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 18 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 19 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 20 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 21 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 22 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 23 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 24 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.01142665 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.17273962 TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.50 , TOTAL = 6798.9 SECONDS ( 113.3 MIN) WALL CLOCK TIME: STEP = 1.00 , TOTAL = 12951.3 SECONDS ( 215.9 MIN) CPU UTILIZATION: STEP = 49.84%, TOTAL = 52.50% NSERCH= 112 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -1.3294121659 0.6440680488 0.0000000000 OXYGEN 8.0 0.2615931170 -0.5689122840 0.0000000000 CARBON 6.0 0.9621497204 -1.6691448585 0.0000000000 CARBON 6.0 0.3119247457 -2.8013598275 0.0000000000 CARBON 6.0 -1.3991854835 -1.2175842676 0.0000000000 OXYGEN 8.0 -1.9919701945 -0.0455477565 0.0000000000 HYDROGEN 1.0 2.0411159322 -1.6054216828 0.0000000000 HYDROGEN 1.0 -2.2913795382 -1.8582040695 0.0000000000 HYDROGEN 1.0 0.2667491325 -3.8664018767 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -1.3294121659 0.6440680488 0.0000000000 OXYGEN 8.0 0.2615931170 -0.5689122840 0.0000000000 CARBON 6.0 0.9621497204 -1.6691448585 0.0000000000 CARBON 6.0 0.3119247457 -2.8013598275 0.0000000000 CARBON 6.0 -1.3991854835 -1.2175842676 0.0000000000 OXYGEN 8.0 -1.9919701945 -0.0455477565 0.0000000000 HYDROGEN 1.0 2.0411159322 -1.6054216828 0.0000000000 HYDROGEN 1.0 -2.2913795382 -1.8582040695 0.0000000000 HYDROGEN 1.0 0.2667491325 -3.8664018767 0.0000000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 1 2 3.7806891 2.0006547 2 STRETCH 1 6 1.8071879 0.9563227 3 STRETCH 2 3 2.4648368 1.3043356 4 STRETCH 3 4 2.4673072 1.3056429 5 STRETCH 3 7 2.0425033 1.0808463 6 STRETCH 4 5 4.4060384 2.3315753 7 STRETCH 4 9 2.0144474 1.0659997 8 STRETCH 5 6 2.4819976 1.3134167 9 STRETCH 5 8 2.0756074 1.0983642 10 BEND 1 2 3 2.7891790 159.8081844 11 BEND 1 6 5 1.9079469 109.3173028 12 BEND 2 1 6 1.6847974 96.5317820 13 BEND 2 3 4 2.0532951 117.6451453 14 BEND 2 3 7 2.0787989 119.1064025 15 BEND 3 4 5 1.3453291 77.0816800 16 BEND 3 4 9 2.6626800 152.5603245 17 BEND 4 3 7 2.1510913 123.2484522 18 BEND 4 5 6 2.7858231 159.6159055 19 BEND 4 5 8 1.7720987 101.5337763 20 BEND 5 4 9 2.2751762 130.3579954 21 BEND 6 5 8 1.7252635 98.8503182 22 TORSION 1 2 3 4 0.0000000 0.0000000 23 TORSION 1 6 5 4 0.0000000 0.0000000 24 TORSION 2 1 6 5 0.0000000 0.0000000 25 TORSION 2 3 4 5 0.0000000 0.0000000 26 TORSION 3 2 1 6 0.0000000 0.0000000 27 TORSION 3 4 5 6 0.0000000 0.0000000 28 TORSION 7 3 4 9 0.0000000 0.0000000 29 TORSION 8 5 4 9 0.0000000 0.0000000 30 PLA.BEND 1 2 3 7 0.0000000 0.0000000 31 PLA.BEND 1 6 5 8 0.0000000 0.0000000 32 PLA.BEND 2 3 4 9 0.0000000 0.0000000 33 PLA.BEND 3 4 5 8 0.0000000 0.0000000 34 PLA.BEND 5 4 3 7 0.0000000 0.0000000 35 PLA.BEND 6 5 4 9 0.0000000 0.0000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ HYDROGEN OXYGEN CARBON CARBON 1 HYDROGEN 0.0000000 2.0006547 * 3.2561035 3.8164067 2 OXYGEN 2.0006547 * 0.0000000 1.3043356 * 2.2330148 * 3 CARBON 3.2561035 1.3043356 * 0.0000000 1.3056429 * 4 CARBON 3.8164067 2.2330148 * 1.3056429 * 0.0000000 5 CARBON 1.8629594 * 1.7829641 * 2.4041237 * 2.3315753 * 6 OXYGEN 0.9563227 * 2.3135380 * 3.3708889 3.5919956 7 HYDROGEN 4.0522418 2.0593817 * 1.0808463 * 2.1024676 * 8 HYDROGEN 2.6808109 * 2.8600599 * 3.2590176 2.7688871 * 9 HYDROGEN 4.7845658 3.2974936 2.3046736 * 1.0659997 * CARBON OXYGEN HYDROGEN HYDROGEN 1 HYDROGEN 1.8629594 * 0.9563227 * 4.0522418 2.6808109 * 2 OXYGEN 1.7829641 * 2.3135380 * 2.0593817 * 2.8600599 * 3 CARBON 2.4041237 * 3.3708889 1.0808463 * 3.2590176 4 CARBON 2.3315753 * 3.5919956 2.1024676 * 2.7688871 * 5 CARBON 0.0000000 1.3134167 * 3.4620935 1.0983642 * 6 OXYGEN 1.3134167 * 0.0000000 4.3242329 1.8372177 * 7 HYDROGEN 3.4620935 4.3242329 0.0000000 4.3398636 8 HYDROGEN 1.0983642 * 1.8372177 * 4.3398636 0.0000000 9 HYDROGEN 3.1291489 4.4385515 2.8740927 * 3.2522117 HYDROGEN 1 HYDROGEN 4.7845658 2 OXYGEN 3.2974936 3 CARBON 2.3046736 * 4 CARBON 1.0659997 * 5 CARBON 3.1291489 6 OXYGEN 4.4385515 7 HYDROGEN 2.8740927 * 8 HYDROGEN 3.2522117 9 HYDROGEN 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.10 , TOTAL = 6799.0 SECONDS ( 113.3 MIN) WALL CLOCK TIME: STEP = 0.21 , TOTAL = 12951.5 SECONDS ( 215.9 MIN) CPU UTILIZATION: STEP = 47.69%, TOTAL = 52.50% CONDITION NUMBER OF OVERLAP MATRIX IS: 3.17745002E+00 ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.25 , TOTAL = 6799.3 SECONDS ( 113.3 MIN) WALL CLOCK TIME: STEP = 0.49 , TOTAL = 12952.0 SECONDS ( 215.9 MIN) CPU UTILIZATION: STEP = 50.91%, TOTAL = 52.50% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.175644183 -265.175644183 0.009322 1.711E-04 1 0.0000 2 -265.176159567 -0.000515384 0.003846 1.348E-04 1 0.0000 3 -265.176263434 -0.000103866 0.001822 6.811E-05 1 0.0000 4 -265.176289989 -0.000026555 0.001430 1.085E-04 1 0.0000 5 -265.176307377 -0.000017388 0.000508 2.670E-05 1 0.0000 6 -265.176310091 -0.000002714 0.000242 5.687E-06 1 0.0000 7 -265.176310434 -0.000000343 0.000082 1.744E-06 1 0.0000 8 -265.176310494 -0.000000060 0.000023 1.666E-06 1 0.0000 9 -265.176310507 -0.000000013 0.000008 7.588E-07 1 0.0000 10 -265.176310510 -0.000000003 0.000006 2.753E-07 1 0.0000 11 -265.176310511 -0.000000001 0.000002 1.391E-08 1 0.0000 12 -265.176310511 0.000000000 0.000001 1.437E-09 1 0.0000 13 -265.176310511 0.000000000 0.000000 2.786E-11 1 0.0000 14 -265.176310511 0.000000000 0.000000 1.209E-12 1 0.0000 15 -265.176310511 0.000000000 0.000000 2.521E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1763105112 AFTER 15 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 17.05 , TOTAL = 6816.3 SECONDS ( 113.6 MIN) WALL CLOCK TIME: STEP = 28.72 , TOTAL = 12980.7 SECONDS ( 216.3 MIN) CPU UTILIZATION: STEP = 59.37%, TOTAL = 52.51% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.28 , TOTAL = 6816.6 SECONDS ( 113.6 MIN) WALL CLOCK TIME: STEP = 0.28 , TOTAL = 12981.0 SECONDS ( 216.3 MIN) CPU UTILIZATION: STEP = 100.53%, TOTAL = 52.51% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.30 , TOTAL = 6816.9 SECONDS ( 113.6 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 12981.3 SECONDS ( 216.4 MIN) CPU UTILIZATION: STEP = 104.13%, TOTAL = 52.51% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.176373314 -265.176373314 0.000076 1.975E-08 1 0.0000 2 -265.176373338 -0.000000023 0.000020 5.450E-09 1 0.0000 3 -265.176373342 -0.000000005 0.000011 5.257E-09 1 0.0000 4 -265.176373344 -0.000000002 0.000008 8.892E-10 1 0.0000 5 -265.176373344 0.000000000 0.000004 5.676E-10 1 0.0000 6 -265.176373344 0.000000000 0.000002 1.092E-09 1 0.0000 7 -265.176373344 0.000000000 0.000001 1.570E-10 1 0.0000 8 -265.176373344 0.000000000 0.000000 8.938E-11 1 0.0000 9 -265.176373344 0.000000000 0.000000 3.867E-12 1 0.0000 10 -265.176373344 0.000000000 0.000000 8.490E-13 1 0.0000 11 -265.176373344 0.000000000 0.000000 2.379E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1763733444 AFTER 11 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 14.51 , TOTAL = 6831.4 SECONDS ( 113.9 MIN) WALL CLOCK TIME: STEP = 23.61 , TOTAL = 13004.9 SECONDS ( 216.7 MIN) CPU UTILIZATION: STEP = 61.46%, TOTAL = 52.53% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.12 , TOTAL = 6831.5 SECONDS ( 113.9 MIN) WALL CLOCK TIME: STEP = 0.34 , TOTAL = 13005.2 SECONDS ( 216.8 MIN) CPU UTILIZATION: STEP = 35.35%, TOTAL = 52.53% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.10 , TOTAL = 6831.6 SECONDS ( 113.9 MIN) WALL CLOCK TIME: STEP = 0.27 , TOTAL = 13005.5 SECONDS ( 216.8 MIN) CPU UTILIZATION: STEP = 37.30%, TOTAL = 52.53% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.176436118 -265.176436118 0.000088 2.389E-08 1 0.0000 2 -265.176436148 -0.000000030 0.000020 5.738E-09 1 0.0000 3 -265.176436154 -0.000000006 0.000013 6.184E-09 1 0.0000 4 -265.176436156 -0.000000002 0.000010 1.493E-09 1 0.0000 5 -265.176436156 0.000000000 0.000006 9.114E-10 1 0.0000 6 -265.176436157 0.000000000 0.000002 1.552E-09 1 0.0000 7 -265.176436157 0.000000000 0.000001 2.280E-10 1 0.0000 8 -265.176436157 0.000000000 0.000000 1.203E-10 1 0.0000 9 -265.176436157 0.000000000 0.000000 4.571E-12 1 0.0000 10 -265.176436157 0.000000000 0.000000 7.767E-13 1 0.0000 11 -265.176436157 0.000000000 0.000000 4.778E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1764361566 AFTER 11 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 10.39 , TOTAL = 6842.0 SECONDS ( 114.0 MIN) WALL CLOCK TIME: STEP = 21.37 , TOTAL = 13026.9 SECONDS ( 217.1 MIN) CPU UTILIZATION: STEP = 48.61%, TOTAL = 52.52% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.14 , TOTAL = 6842.1 SECONDS ( 114.0 MIN) WALL CLOCK TIME: STEP = 0.28 , TOTAL = 13027.1 SECONDS ( 217.1 MIN) CPU UTILIZATION: STEP = 50.27%, TOTAL = 52.52% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.20 , TOTAL = 6842.3 SECONDS ( 114.0 MIN) WALL CLOCK TIME: STEP = 0.37 , TOTAL = 13027.5 SECONDS ( 217.1 MIN) CPU UTILIZATION: STEP = 54.34%, TOTAL = 52.52% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.176247746 -265.176247746 0.000148 6.178E-08 1 0.0000 2 -265.176247824 -0.000000078 0.000037 1.576E-08 1 0.0000 3 -265.176247843 -0.000000018 0.000021 1.700E-08 1 0.0000 4 -265.176247848 -0.000000006 0.000017 4.891E-09 1 0.0000 5 -265.176247849 -0.000000001 0.000010 2.804E-09 1 0.0000 6 -265.176247850 0.000000000 0.000003 4.276E-09 1 0.0000 7 -265.176247850 0.000000000 0.000002 7.641E-10 1 0.0000 8 -265.176247850 0.000000000 0.000001 3.140E-10 1 0.0000 9 -265.176247850 0.000000000 0.000000 1.500E-11 1 0.0000 10 -265.176247850 0.000000000 0.000000 2.428E-12 1 0.0000 11 -265.176247850 0.000000000 0.000000 1.627E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1762478498 AFTER 11 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 11.45 , TOTAL = 6853.8 SECONDS ( 114.2 MIN) WALL CLOCK TIME: STEP = 21.21 , TOTAL = 13048.7 SECONDS ( 217.5 MIN) CPU UTILIZATION: STEP = 54.00%, TOTAL = 52.52% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.14 , TOTAL = 6853.9 SECONDS ( 114.2 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 13049.0 SECONDS ( 217.5 MIN) CPU UTILIZATION: STEP = 48.35%, TOTAL = 52.52% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.17 , TOTAL = 6854.1 SECONDS ( 114.2 MIN) WALL CLOCK TIME: STEP = 0.30 , TOTAL = 13049.3 SECONDS ( 217.5 MIN) CPU UTILIZATION: STEP = 57.22%, TOTAL = 52.52% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.176185099 -265.176185099 0.000027 6.280E-09 1 0.0000 2 -265.176185104 -0.000000005 0.000007 1.441E-09 1 0.0000 3 -265.176185104 -0.000000001 0.000004 5.840E-10 1 0.0000 4 -265.176185105 0.000000000 0.000002 1.101E-10 1 0.0000 5 -265.176185105 0.000000000 0.000001 9.798E-11 1 0.0000 6 -265.176185105 0.000000000 0.000001 2.913E-11 1 0.0000 7 -265.176185105 0.000000000 0.000000 3.248E-11 1 0.0000 8 -265.176185105 0.000000000 0.000000 7.582E-12 1 0.0000 9 -265.176185105 0.000000000 0.000000 1.482E-12 1 0.0000 10 -265.176185105 0.000000000 0.000000 1.478E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1761851045 AFTER 10 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 10.42 , TOTAL = 6864.5 SECONDS ( 114.4 MIN) WALL CLOCK TIME: STEP = 19.58 , TOTAL = 13068.9 SECONDS ( 217.8 MIN) CPU UTILIZATION: STEP = 53.21%, TOTAL = 52.53% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.17 , TOTAL = 6864.7 SECONDS ( 114.4 MIN) WALL CLOCK TIME: STEP = 0.35 , TOTAL = 13069.2 SECONDS ( 217.8 MIN) CPU UTILIZATION: STEP = 48.62%, TOTAL = 52.53% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.16 , TOTAL = 6864.9 SECONDS ( 114.4 MIN) WALL CLOCK TIME: STEP = 0.30 , TOTAL = 13069.5 SECONDS ( 217.8 MIN) CPU UTILIZATION: STEP = 53.32%, TOTAL = 52.53% Norm(a2) = 0.1378388877 Norm(b2) = 0.1556488614 Norm(a1) = 0.1400949859 Norm(b1) = 0.1715201575 Alpha(a2,b2) = 0.3427280014 Alpha(a1,b1) = 0.2936018777 Alpha(a1,a2) = 0.9855722113 Alpha(b1,b2) = 0.9784644406 Alpha(a1,b2) = 0.2318212301 Alpha(a2,b1) = 0.3801098271 Lambda 1 = -0.0843139041 Lambda 2 = 0.4568927299 Lambda sc = 0.5896659171 Lambda = 0.5896659171 DELTA ENERGY IS 0.000308869079 NSERCH=112 ENERGY= -265.2597739 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 HYDROGEN 1.0 0.0137086 -0.0012726 0.0000000 2 OXYGEN 8.0 0.0165428 0.0810750 0.0000000 3 CARBON 6.0 -0.0455231 -0.0578325 0.0000000 4 CARBON 6.0 0.0884799 0.0300105 0.0000000 5 CARBON 6.0 -0.0055068 -0.0025986 0.0000000 6 OXYGEN 8.0 -0.0078283 -0.0578235 0.0000000 7 HYDROGEN 1.0 0.0007359 -0.0174889 0.0000000 8 HYDROGEN 1.0 -0.0339484 0.0262201 0.0000000 9 HYDROGEN 1.0 -0.0266606 -0.0002896 0.0000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 SYM.CRD. 2.2590648 -0.0022872 2 SYM.CRD. -0.1160870 0.0189298 3 SYM.CRD. 0.2563543 -0.0064379 4 SYM.CRD. -0.3313629 0.0510011 5 SYM.CRD. -3.3743616 -0.0140938 6 SYM.CRD. -1.4738571 0.0801061 7 SYM.CRD. 0.0000000 0.0000000 8 SYM.CRD. 0.0000000 0.0000000 9 SYM.CRD. -0.6152320 -0.0492212 10 SYM.CRD. 0.2298743 -0.0205969 11 SYM.CRD. 0.0000000 0.0000000 12 SYM.CRD. -0.6947061 -0.0183277 13 SYM.CRD. -0.0491450 0.0146347 14 SYM.CRD. 0.2347083 -0.0280690 15 SYM.CRD. -0.0407631 -0.0137067 16 SYM.CRD. -0.0863362 -0.0505936 17 SYM.CRD. 0.1093003 0.0500882 18 SYM.CRD. 0.0000000 0.0000000 19 SYM.CRD. 0.6754148 0.0083826 20 SYM.CRD. 0.0000000 0.0000000 21 SYM.CRD. 0.0000000 0.0000000 MAXIMUM GRADIENT = 0.0801061 RMS GRADIENT = 0.0301846 HESSIAN UPDATED USING THE BFGS FORMULA RADIUS OF STEP TAKEN= 0.09614 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00039394 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000012 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 5 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.01174448 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.22561598 TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.09 , TOTAL = 6864.9 SECONDS ( 114.4 MIN) WALL CLOCK TIME: STEP = 0.16 , TOTAL = 13069.7 SECONDS ( 217.8 MIN) CPU UTILIZATION: STEP = 56.05%, TOTAL = 52.53% NSERCH= 113 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -1.3561210770 0.6681218712 0.0000000000 OXYGEN 8.0 0.2535182918 -0.5634547788 0.0000000000 CARBON 6.0 0.9473608261 -1.6701232896 0.0000000000 CARBON 6.0 0.3109882597 -2.8140358488 0.0000000000 CARBON 6.0 -1.3697706558 -1.2063364203 0.0000000000 OXYGEN 8.0 -1.9938836167 -0.0510597630 0.0000000000 HYDROGEN 1.0 2.0281774895 -1.5996817549 0.0000000000 HYDROGEN 1.0 -2.2633956421 -1.8448378660 0.0000000000 HYDROGEN 1.0 0.2739353734 -3.8800418194 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -1.3561210770 0.6681218712 0.0000000000 OXYGEN 8.0 0.2535182918 -0.5634547788 0.0000000000 CARBON 6.0 0.9473608261 -1.6701232896 0.0000000000 CARBON 6.0 0.3109882597 -2.8140358488 0.0000000000 CARBON 6.0 -1.3697706558 -1.2063364203 0.0000000000 OXYGEN 8.0 -1.9938836167 -0.0510597630 0.0000000000 HYDROGEN 1.0 2.0281774895 -1.5996817549 0.0000000000 HYDROGEN 1.0 -2.2633956421 -1.8448378660 0.0000000000 HYDROGEN 1.0 0.2739353734 -3.8800418194 0.0000000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 1 2 3.8300042 2.0267511 2 STRETCH 1 6 1.8164615 0.9612301 3 STRETCH 2 3 2.4683414 1.3061901 4 STRETCH 3 4 2.4736694 1.3090095 5 STRETCH 3 7 2.0467806 1.0831097 6 STRETCH 4 5 4.3952475 2.3258650 7 STRETCH 4 9 2.0156757 1.0666497 8 STRETCH 5 6 2.4813629 1.3130808 9 STRETCH 5 8 2.0754747 1.0982940 10 BEND 1 2 3 2.7839191 159.5068128 11 BEND 1 6 5 1.9208146 110.0545675 12 BEND 2 1 6 1.6431530 94.1457307 13 BEND 2 3 4 2.0739049 118.8259999 14 BEND 2 3 7 2.0657252 118.3573348 15 BEND 3 4 5 1.3152880 75.3604510 16 BEND 3 4 9 2.6686607 152.9029968 17 BEND 4 3 7 2.1435552 122.8166653 18 BEND 4 5 6 2.8292911 162.1064381 19 BEND 4 5 8 1.7580117 100.7266495 20 BEND 5 4 9 2.2992366 131.7365522 21 BEND 6 5 8 1.6958825 97.1669124 22 TORSION 1 2 3 4 0.0000000 0.0000000 23 TORSION 1 6 5 4 0.0000000 0.0000000 24 TORSION 2 1 6 5 0.0000000 0.0000000 25 TORSION 2 3 4 5 0.0000000 0.0000000 26 TORSION 3 2 1 6 0.0000000 0.0000000 27 TORSION 3 4 5 6 0.0000000 0.0000000 28 TORSION 7 3 4 9 0.0000000 0.0000000 29 TORSION 8 5 4 9 0.0000000 0.0000000 30 PLA.BEND 1 2 3 7 0.0000000 0.0000000 31 PLA.BEND 1 6 5 8 0.0000000 0.0000000 32 PLA.BEND 2 3 4 9 0.0000000 0.0000000 33 PLA.BEND 3 4 5 8 0.0000000 0.0000000 34 PLA.BEND 5 4 3 7 0.0000000 0.0000000 35 PLA.BEND 6 5 4 9 0.0000000 0.0000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ HYDROGEN OXYGEN CARBON CARBON 1 HYDROGEN 0.0000000 2.0267511 * 3.2822887 3.8606574 2 OXYGEN 2.0267511 * 0.0000000 1.3061901 * 2.2513147 * 3 CARBON 3.2822887 1.3061901 * 0.0000000 1.3090095 * 4 CARBON 3.8606574 2.2513147 * 1.3090095 * 0.0000000 5 CARBON 1.8745080 * 1.7459564 * 2.3630905 * 2.3258650 * 6 OXYGEN 0.9612301 * 2.3050735 * 3.3574225 3.5981205 7 HYDROGEN 4.0738692 2.0550381 * 1.0831097 * 2.1031868 * 8 HYDROGEN 2.6717249 * 2.8243226 * 3.2155065 2.7507812 * 9 HYDROGEN 4.8314467 3.3166499 2.3102471 * 1.0666497 * CARBON OXYGEN HYDROGEN HYDROGEN 1 HYDROGEN 1.8745080 * 0.9612301 * 4.0738692 2.6717249 * 2 OXYGEN 1.7459564 * 2.3050735 * 2.0550381 * 2.8243226 * 3 CARBON 2.3630905 * 3.3574225 1.0831097 * 3.2155065 4 CARBON 2.3258650 * 3.5981205 2.1031868 * 2.7507812 * 5 CARBON 0.0000000 1.3130808 * 3.4206391 1.0982940 * 6 OXYGEN 1.3130808 * 0.0000000 4.3098962 1.8139120 * 7 HYDROGEN 3.4206391 4.3098962 0.0000000 4.2985697 8 HYDROGEN 1.0982940 * 1.8139120 * 4.2985697 0.0000000 9 HYDROGEN 3.1385459 4.4501805 2.8770484 * 3.2527072 HYDROGEN 1 HYDROGEN 4.8314467 2 OXYGEN 3.3166499 3 CARBON 2.3102471 * 4 CARBON 1.0666497 * 5 CARBON 3.1385459 6 OXYGEN 4.4501805 7 HYDROGEN 2.8770484 * 8 HYDROGEN 3.2527072 9 HYDROGEN 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.10 , TOTAL = 6865.0 SECONDS ( 114.4 MIN) WALL CLOCK TIME: STEP = 0.21 , TOTAL = 13069.9 SECONDS ( 217.8 MIN) CPU UTILIZATION: STEP = 47.96%, TOTAL = 52.53% CONDITION NUMBER OF OVERLAP MATRIX IS: 3.17441010E+00 ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.23 , TOTAL = 6865.3 SECONDS ( 114.4 MIN) WALL CLOCK TIME: STEP = 0.47 , TOTAL = 13070.4 SECONDS ( 217.8 MIN) CPU UTILIZATION: STEP = 49.45%, TOTAL = 52.53% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.176318442 -265.176318442 0.011563 3.407E-04 1 0.0000 2 -265.177270611 -0.000952169 0.006166 3.121E-04 1 0.0000 3 -265.177491691 -0.000221080 0.002349 1.685E-04 1 0.0000 4 -265.177552087 -0.000060396 0.002082 1.739E-04 1 0.0000 5 -265.177586609 -0.000034522 0.000654 6.784E-05 1 0.0000 6 -265.177591733 -0.000005123 0.000342 1.280E-05 1 0.0000 7 -265.177592180 -0.000000447 0.000113 4.848E-06 1 0.0000 8 -265.177592295 -0.000000116 0.000030 5.684E-06 1 0.0000 9 -265.177592323 -0.000000028 0.000012 2.076E-06 1 0.0000 10 -265.177592330 -0.000000007 0.000015 5.527E-07 1 0.0000 11 -265.177592332 -0.000000002 0.000003 8.979E-09 1 0.0000 12 -265.177592332 0.000000000 0.000001 1.091E-09 1 0.0000 13 -265.177592332 0.000000000 0.000001 1.236E-10 1 0.0000 14 -265.177592333 0.000000000 0.000000 1.697E-11 1 0.0000 15 -265.177592333 0.000000000 0.000000 2.416E-12 1 0.0000 16 -265.177592333 0.000000000 0.000000 4.092E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1775923325 AFTER 16 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 17.93 , TOTAL = 6883.2 SECONDS ( 114.7 MIN) WALL CLOCK TIME: STEP = 31.13 , TOTAL = 13101.5 SECONDS ( 218.4 MIN) CPU UTILIZATION: STEP = 57.60%, TOTAL = 52.54% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.10 , TOTAL = 6883.3 SECONDS ( 114.7 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 13101.8 SECONDS ( 218.4 MIN) CPU UTILIZATION: STEP = 34.79%, TOTAL = 52.54% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.12 , TOTAL = 6883.4 SECONDS ( 114.7 MIN) WALL CLOCK TIME: STEP = 0.35 , TOTAL = 13102.1 SECONDS ( 218.4 MIN) CPU UTILIZATION: STEP = 34.09%, TOTAL = 52.54% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.177655042 -265.177655042 0.000093 2.696E-08 1 0.0000 2 -265.177655073 -0.000000031 0.000024 5.100E-09 1 0.0000 3 -265.177655081 -0.000000007 0.000012 3.786E-09 1 0.0000 4 -265.177655082 -0.000000002 0.000008 1.680E-09 1 0.0000 5 -265.177655083 0.000000000 0.000004 1.049E-09 1 0.0000 6 -265.177655083 0.000000000 0.000002 4.377E-10 1 0.0000 7 -265.177655083 0.000000000 0.000001 3.993E-10 1 0.0000 8 -265.177655083 0.000000000 0.000000 5.962E-11 1 0.0000 9 -265.177655083 0.000000000 0.000000 1.346E-11 1 0.0000 10 -265.177655083 0.000000000 0.000000 7.552E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1776550828 AFTER 10 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 12.02 , TOTAL = 6895.4 SECONDS ( 114.9 MIN) WALL CLOCK TIME: STEP = 21.18 , TOTAL = 13123.3 SECONDS ( 218.7 MIN) CPU UTILIZATION: STEP = 56.75%, TOTAL = 52.54% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.31 , TOTAL = 6895.8 SECONDS ( 114.9 MIN) WALL CLOCK TIME: STEP = 0.31 , TOTAL = 13123.6 SECONDS ( 218.7 MIN) CPU UTILIZATION: STEP = 98.88%, TOTAL = 52.54% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.30 , TOTAL = 6896.1 SECONDS ( 114.9 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 13123.9 SECONDS ( 218.7 MIN) CPU UTILIZATION: STEP = 104.11%, TOTAL = 52.55% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.177717780 -265.177717780 0.000095 2.739E-08 1 0.0000 2 -265.177717812 -0.000000032 0.000024 5.131E-09 1 0.0000 3 -265.177717819 -0.000000007 0.000012 3.893E-09 1 0.0000 4 -265.177717821 -0.000000002 0.000008 1.842E-09 1 0.0000 5 -265.177717821 0.000000000 0.000004 1.207E-09 1 0.0000 6 -265.177717821 0.000000000 0.000002 4.529E-10 1 0.0000 7 -265.177717821 0.000000000 0.000001 4.036E-10 1 0.0000 8 -265.177717821 0.000000000 0.000000 6.316E-11 1 0.0000 9 -265.177717821 0.000000000 0.000000 1.419E-11 1 0.0000 10 -265.177717821 0.000000000 0.000000 7.777E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1777178211 AFTER 10 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 12.00 , TOTAL = 6908.1 SECONDS ( 115.1 MIN) WALL CLOCK TIME: STEP = 19.53 , TOTAL = 13143.5 SECONDS ( 219.1 MIN) CPU UTILIZATION: STEP = 61.44%, TOTAL = 52.56% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.15 , TOTAL = 6908.2 SECONDS ( 115.1 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 13143.7 SECONDS ( 219.1 MIN) CPU UTILIZATION: STEP = 52.14%, TOTAL = 52.56% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.15 , TOTAL = 6908.4 SECONDS ( 115.1 MIN) WALL CLOCK TIME: STEP = 0.28 , TOTAL = 13144.0 SECONDS ( 219.1 MIN) CPU UTILIZATION: STEP = 53.74%, TOTAL = 52.56% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.177529752 -265.177529752 0.000145 6.346E-08 1 0.0000 2 -265.177529828 -0.000000076 0.000039 1.364E-08 1 0.0000 3 -265.177529846 -0.000000019 0.000019 1.140E-08 1 0.0000 4 -265.177529851 -0.000000004 0.000014 4.614E-09 1 0.0000 5 -265.177529851 -0.000000001 0.000008 2.373E-09 1 0.0000 6 -265.177529852 0.000000000 0.000003 1.702E-09 1 0.0000 7 -265.177529852 0.000000000 0.000002 9.997E-10 1 0.0000 8 -265.177529852 0.000000000 0.000000 1.917E-10 1 0.0000 9 -265.177529852 0.000000000 0.000000 2.757E-11 1 0.0000 10 -265.177529852 0.000000000 0.000000 2.175E-12 1 0.0000 11 -265.177529852 0.000000000 0.000000 1.138E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1775298517 AFTER 11 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 11.43 , TOTAL = 6919.8 SECONDS ( 115.3 MIN) WALL CLOCK TIME: STEP = 22.56 , TOTAL = 13166.6 SECONDS ( 219.4 MIN) CPU UTILIZATION: STEP = 50.67%, TOTAL = 52.56% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.29 , TOTAL = 6920.1 SECONDS ( 115.3 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 13166.9 SECONDS ( 219.4 MIN) CPU UTILIZATION: STEP = 100.81%, TOTAL = 52.56% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.33 , TOTAL = 6920.4 SECONDS ( 115.3 MIN) WALL CLOCK TIME: STEP = 0.32 , TOTAL = 13167.2 SECONDS ( 219.5 MIN) CPU UTILIZATION: STEP = 103.43%, TOTAL = 52.56% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.177467287 -265.177467287 0.000044 7.800E-09 1 0.0000 2 -265.177467295 -0.000000008 0.000012 1.049E-09 1 0.0000 3 -265.177467297 -0.000000002 0.000006 4.417E-10 1 0.0000 4 -265.177467297 0.000000000 0.000004 2.695E-10 1 0.0000 5 -265.177467297 0.000000000 0.000002 1.636E-10 1 0.0000 6 -265.177467297 0.000000000 0.000001 7.001E-11 1 0.0000 7 -265.177467297 0.000000000 0.000000 5.417E-11 1 0.0000 8 -265.177467297 0.000000000 0.000000 1.234E-11 1 0.0000 9 -265.177467297 0.000000000 0.000000 3.326E-12 1 0.0000 10 -265.177467297 0.000000000 0.000000 2.512E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1774672972 AFTER 10 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 10.78 , TOTAL = 6931.2 SECONDS ( 115.5 MIN) WALL CLOCK TIME: STEP = 19.08 , TOTAL = 13186.3 SECONDS ( 219.8 MIN) CPU UTILIZATION: STEP = 56.51%, TOTAL = 52.56% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.29 , TOTAL = 6931.5 SECONDS ( 115.5 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 13186.5 SECONDS ( 219.8 MIN) CPU UTILIZATION: STEP = 100.57%, TOTAL = 52.56% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.30 , TOTAL = 6931.8 SECONDS ( 115.5 MIN) WALL CLOCK TIME: STEP = 0.30 , TOTAL = 13186.8 SECONDS ( 219.8 MIN) CPU UTILIZATION: STEP = 101.67%, TOTAL = 52.57% Norm(a2) = 0.1358694691 Norm(b2) = 0.1856899823 Norm(a1) = 0.1378388877 Norm(b1) = 0.1556488614 Alpha(a2,b2) = 0.1861409590 Alpha(a1,b1) = 0.3427280014 Alpha(a1,a2) = 0.8916945015 Alpha(b1,b2) = 0.9929997995 Alpha(a1,b2) = 0.2595549736 Alpha(a2,b1) = 0.2688809815 Lambda 1 = -0.1766428608 Lambda 2 = 1.2729068320 Lambda sc = 0.9434322085 Lambda = 0.9434322085 DELTA ENERGY IS 0.000417551155 NSERCH=113 ENERGY= -265.2606654 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 HYDROGEN 1.0 0.0236987 0.0054372 0.0000000 2 OXYGEN 8.0 0.0120697 0.1447883 0.0000000 3 CARBON 6.0 -0.0538760 -0.1057938 0.0000000 4 CARBON 6.0 0.0955498 0.0659351 0.0000000 5 CARBON 6.0 0.0066677 -0.0096856 0.0000000 6 OXYGEN 8.0 0.0055770 -0.1161274 0.0000000 7 HYDROGEN 1.0 -0.0012648 -0.0236582 0.0000000 8 HYDROGEN 1.0 -0.0567718 0.0416924 0.0000000 9 HYDROGEN 1.0 -0.0316503 -0.0025880 0.0000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 SYM.CRD. 2.2599839 -0.0101625 2 SYM.CRD. -0.1172433 0.0244929 3 SYM.CRD. 0.2350182 -0.0237990 4 SYM.CRD. -0.3438919 0.0895481 5 SYM.CRD. -3.3855492 -0.0200786 6 SYM.CRD. -1.4708874 0.1457421 7 SYM.CRD. 0.0000000 0.0000000 8 SYM.CRD. 0.0000000 0.0000000 9 SYM.CRD. -0.6204724 -0.0713539 10 SYM.CRD. 0.2563332 -0.0229822 11 SYM.CRD. 0.0000000 0.0000000 12 SYM.CRD. -0.7058870 -0.0137760 13 SYM.CRD. -0.0584861 0.0169042 14 SYM.CRD. 0.2461016 -0.0374368 15 SYM.CRD. -0.0314670 -0.0340870 16 SYM.CRD. -0.1049077 -0.0888054 17 SYM.CRD. 0.0933975 0.0652085 18 SYM.CRD. 0.0000000 0.0000000 19 SYM.CRD. 0.6847009 -0.0089091 20 SYM.CRD. 0.0000000 0.0000000 21 SYM.CRD. 0.0000000 0.0000000 MAXIMUM GRADIENT = 0.1457421 RMS GRADIENT = 0.0496698 HESSIAN UPDATED USING THE BFGS FORMULA RADIUS OF STEP TAKEN= 0.09712 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00040819 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000012 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 5 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 6 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 7 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 8 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 9 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 10 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 11 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 12 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 13 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 14 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 15 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 16 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 17 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 18 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 19 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 20 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 21 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 22 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 23 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 24 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 25 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 26 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 27 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 28 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 29 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 30 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 31 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 32 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 33 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 34 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 35 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 36 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 37 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 38 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 39 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 40 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 41 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 42 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 43 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 44 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 45 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 46 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 47 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 48 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 49 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 50 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 51 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 52 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 53 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 54 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.01280494 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.20963931 TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 2.37 , TOTAL = 6934.1 SECONDS ( 115.6 MIN) WALL CLOCK TIME: STEP = 2.37 , TOTAL = 13189.2 SECONDS ( 219.8 MIN) CPU UTILIZATION: STEP = 100.11%, TOTAL = 52.57% NSERCH= 114 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -1.3877238259 0.6913265288 0.0000000000 OXYGEN 8.0 0.2471642481 -0.5579091995 0.0000000000 CARBON 6.0 0.9340498159 -1.6716161936 0.0000000000 CARBON 6.0 0.3102452797 -2.8262587227 0.0000000000 CARBON 6.0 -1.3424986957 -1.1949898584 0.0000000000 OXYGEN 8.0 -1.9965045903 -0.0564910346 0.0000000000 HYDROGEN 1.0 2.0154063428 -1.5949542358 0.0000000000 HYDROGEN 1.0 -2.2354747315 -1.8345766626 0.0000000000 HYDROGEN 1.0 0.2754442502 -3.8918394932 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -1.3877238259 0.6913265288 0.0000000000 OXYGEN 8.0 0.2471642481 -0.5579091995 0.0000000000 CARBON 6.0 0.9340498159 -1.6716161936 0.0000000000 CARBON 6.0 0.3102452797 -2.8262587227 0.0000000000 CARBON 6.0 -1.3424986957 -1.1949898584 0.0000000000 OXYGEN 8.0 -1.9965045903 -0.0564910346 0.0000000000 HYDROGEN 1.0 2.0154063428 -1.5949542358 0.0000000000 HYDROGEN 1.0 -2.2354747315 -1.8345766626 0.0000000000 HYDROGEN 1.0 0.2754442502 -3.8918394932 0.0000000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 1 2 3.8881767 2.0575347 2 STRETCH 1 6 1.8222340 0.9642848 3 STRETCH 2 3 2.4726940 1.3084934 4 STRETCH 3 4 2.4800315 1.3123763 5 STRETCH 3 7 2.0485963 1.0840706 6 STRETCH 4 5 4.3883168 2.3221974 7 STRETCH 4 9 2.0147293 1.0661489 8 STRETCH 5 6 2.4811629 1.3129750 9 STRETCH 5 8 2.0756707 1.0983977 10 BEND 1 2 3 2.7759165 159.0483008 11 BEND 1 6 5 1.9369095 110.9767380 12 BEND 2 1 6 1.6015907 91.7643903 13 BEND 2 3 4 2.0936107 119.9550597 14 BEND 2 3 7 2.0526696 117.6093063 15 BEND 3 4 5 1.2872701 73.7551458 16 BEND 3 4 9 2.6789075 153.4900928 17 BEND 4 3 7 2.1369049 122.4356340 18 BEND 4 5 6 2.8710730 164.5003653 19 BEND 4 5 8 1.7411901 99.7628453 20 BEND 5 4 9 2.3170077 132.7547614 21 BEND 6 5 8 1.6709222 95.7367893 22 TORSION 1 2 3 4 0.0000000 0.0000000 23 TORSION 1 6 5 4 0.0000000 0.0000000 24 TORSION 2 1 6 5 0.0000000 0.0000000 25 TORSION 2 3 4 5 0.0000000 0.0000000 26 TORSION 3 2 1 6 0.0000000 0.0000000 27 TORSION 3 4 5 6 0.0000000 0.0000000 28 TORSION 7 3 4 9 0.0000000 0.0000000 29 TORSION 8 5 4 9 0.0000000 0.0000009 30 PLA.BEND 1 2 3 7 0.0000000 0.0000000 31 PLA.BEND 1 6 5 8 0.0000000 0.0000000 32 PLA.BEND 2 3 4 9 0.0000000 0.0000000 33 PLA.BEND 3 4 5 8 0.0000000 0.0000000 34 PLA.BEND 5 4 3 7 0.0000000 0.0000000 35 PLA.BEND 6 5 4 9 0.0000000 0.0000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ HYDROGEN OXYGEN CARBON CARBON 1 HYDROGEN 0.0000000 2.0575347 * 3.3127226 3.9059576 2 OXYGEN 2.0575347 * 0.0000000 1.3084934 * 2.2692265 * 3 CARBON 3.3127226 1.3084934 * 0.0000000 1.3123763 * 4 CARBON 3.9059576 2.2692265 * 1.3123763 * 0.0000000 5 CARBON 1.8868585 * 1.7125712 * 2.3259075 * 2.3221974 * 6 OXYGEN 0.9642848 * 2.2990150 * 3.3461588 3.6045399 7 HYDROGEN 4.0998018 2.0499128 * 1.0840706 * 2.1032558 * 8 HYDROGEN 2.6643702 * 2.7916619 * 3.1737111 2.7320548 * 9 HYDROGEN 4.8756065 3.3340502 2.3158482 * 1.0661489 * CARBON OXYGEN HYDROGEN HYDROGEN 1 HYDROGEN 1.8868585 * 0.9642848 * 4.0998018 2.6643702 * 2 OXYGEN 1.7125712 * 2.2990150 * 2.0499128 * 2.7916619 * 3 CARBON 2.3259075 * 3.3461588 1.0840706 * 3.1737111 4 CARBON 2.3221974 * 3.6045399 2.1032558 * 2.7320548 * 5 CARBON 0.0000000 1.3129750 * 3.3816413 1.0983977 * 6 OXYGEN 1.3129750 * 0.0000000 4.2967777 1.7940722 * 7 HYDROGEN 3.3816413 4.2967777 0.0000000 4.2576295 8 HYDROGEN 1.0983977 * 1.7940722 * 4.2576295 0.0000000 9 HYDROGEN 3.1449543 4.4577628 2.8815187 * 3.2460814 HYDROGEN 1 HYDROGEN 4.8756065 2 OXYGEN 3.3340502 3 CARBON 2.3158482 * 4 CARBON 1.0661489 * 5 CARBON 3.1449543 6 OXYGEN 4.4577628 7 HYDROGEN 2.8815187 * 8 HYDROGEN 3.2460814 9 HYDROGEN 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.20 , TOTAL = 6934.3 SECONDS ( 115.6 MIN) WALL CLOCK TIME: STEP = 0.21 , TOTAL = 13189.4 SECONDS ( 219.8 MIN) CPU UTILIZATION: STEP = 95.88%, TOTAL = 52.58% CONDITION NUMBER OF OVERLAP MATRIX IS: 3.17206032E+00 ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.50 , TOTAL = 6934.8 SECONDS ( 115.6 MIN) WALL CLOCK TIME: STEP = 0.49 , TOTAL = 13189.9 SECONDS ( 219.8 MIN) CPU UTILIZATION: STEP = 101.24%, TOTAL = 52.58% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.177485001 -265.177485001 0.011471 3.103E-04 1 0.0000 2 -265.178370880 -0.000885879 0.005518 2.537E-04 1 0.0000 3 -265.178556880 -0.000185999 0.002139 1.246E-04 1 0.0000 4 -265.178599874 -0.000042994 0.001760 1.295E-04 1 0.0000 5 -265.178622968 -0.000023094 0.000511 4.761E-05 1 0.0000 6 -265.178626126 -0.000003157 0.000235 1.168E-05 1 0.0000 7 -265.178626430 -0.000000304 0.000088 4.985E-06 1 0.0000 8 -265.178626516 -0.000000085 0.000023 4.895E-06 1 0.0000 9 -265.178626538 -0.000000022 0.000010 1.609E-06 1 0.0000 10 -265.178626543 -0.000000006 0.000012 3.720E-07 1 0.0000 11 -265.178626545 -0.000000001 0.000003 6.303E-09 1 0.0000 12 -265.178626545 0.000000000 0.000001 9.110E-10 1 0.0000 13 -265.178626545 0.000000000 0.000001 1.053E-10 1 0.0000 14 -265.178626545 0.000000000 0.000000 1.575E-11 1 0.0000 15 -265.178626545 0.000000000 0.000000 2.403E-12 1 0.0000 16 -265.178626545 0.000000000 0.000000 5.109E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1786265450 AFTER 16 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 14.73 , TOTAL = 6949.6 SECONDS ( 115.8 MIN) WALL CLOCK TIME: STEP = 31.41 , TOTAL = 13221.3 SECONDS ( 220.4 MIN) CPU UTILIZATION: STEP = 46.90%, TOTAL = 52.56% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.10 , TOTAL = 6949.7 SECONDS ( 115.8 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 13221.6 SECONDS ( 220.4 MIN) CPU UTILIZATION: STEP = 34.77%, TOTAL = 52.56% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.10 , TOTAL = 6949.8 SECONDS ( 115.8 MIN) WALL CLOCK TIME: STEP = 0.28 , TOTAL = 13221.9 SECONDS ( 220.4 MIN) CPU UTILIZATION: STEP = 36.35%, TOTAL = 52.56% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.178689183 -265.178689183 0.000090 2.709E-08 1 0.0000 2 -265.178689214 -0.000000031 0.000023 4.841E-09 1 0.0000 3 -265.178689221 -0.000000007 0.000011 3.454E-09 1 0.0000 4 -265.178689223 -0.000000001 0.000007 1.886E-09 1 0.0000 5 -265.178689223 0.000000000 0.000003 1.223E-09 1 0.0000 6 -265.178689223 0.000000000 0.000002 5.003E-10 1 0.0000 7 -265.178689223 0.000000000 0.000001 1.776E-10 1 0.0000 8 -265.178689223 0.000000000 0.000000 9.506E-11 1 0.0000 9 -265.178689223 0.000000000 0.000000 1.228E-11 1 0.0000 10 -265.178689223 0.000000000 0.000000 1.898E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1786892233 AFTER 10 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 11.68 , TOTAL = 6961.5 SECONDS ( 116.0 MIN) WALL CLOCK TIME: STEP = 20.29 , TOTAL = 13242.2 SECONDS ( 220.7 MIN) CPU UTILIZATION: STEP = 57.55%, TOTAL = 52.57% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.11 , TOTAL = 6961.6 SECONDS ( 116.0 MIN) WALL CLOCK TIME: STEP = 0.30 , TOTAL = 13242.5 SECONDS ( 220.7 MIN) CPU UTILIZATION: STEP = 36.95%, TOTAL = 52.57% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.10 , TOTAL = 6961.7 SECONDS ( 116.0 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 13242.8 SECONDS ( 220.7 MIN) CPU UTILIZATION: STEP = 34.71%, TOTAL = 52.57% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.178751848 -265.178751848 0.000090 2.714E-08 1 0.0000 2 -265.178751878 -0.000000031 0.000023 4.868E-09 1 0.0000 3 -265.178751886 -0.000000007 0.000011 3.466E-09 1 0.0000 4 -265.178751887 -0.000000001 0.000007 1.861E-09 1 0.0000 5 -265.178751887 0.000000000 0.000003 1.201E-09 1 0.0000 6 -265.178751887 0.000000000 0.000002 4.831E-10 1 0.0000 7 -265.178751887 0.000000000 0.000001 1.824E-10 1 0.0000 8 -265.178751888 0.000000000 0.000000 9.681E-11 1 0.0000 9 -265.178751888 0.000000000 0.000000 1.219E-11 1 0.0000 10 -265.178751887 0.000000000 0.000000 1.731E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1787518875 AFTER 10 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 11.31 , TOTAL = 6973.0 SECONDS ( 116.2 MIN) WALL CLOCK TIME: STEP = 19.56 , TOTAL = 13262.3 SECONDS ( 221.0 MIN) CPU UTILIZATION: STEP = 57.83%, TOTAL = 52.58% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.15 , TOTAL = 6973.1 SECONDS ( 116.2 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 13262.6 SECONDS ( 221.0 MIN) CPU UTILIZATION: STEP = 51.82%, TOTAL = 52.58% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.20 , TOTAL = 6973.3 SECONDS ( 116.2 MIN) WALL CLOCK TIME: STEP = 0.38 , TOTAL = 13263.0 SECONDS ( 221.0 MIN) CPU UTILIZATION: STEP = 52.99%, TOTAL = 52.58% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.178564129 -265.178564129 0.000137 6.173E-08 1 0.0000 2 -265.178564202 -0.000000073 0.000038 1.270E-08 1 0.0000 3 -265.178564219 -0.000000017 0.000017 9.846E-09 1 0.0000 4 -265.178564223 -0.000000004 0.000012 4.263E-09 1 0.0000 5 -265.178564224 -0.000000001 0.000006 2.258E-09 1 0.0000 6 -265.178564224 0.000000000 0.000002 1.042E-09 1 0.0000 7 -265.178564224 0.000000000 0.000001 9.636E-10 1 0.0000 8 -265.178564224 0.000000000 0.000000 1.660E-10 1 0.0000 9 -265.178564224 0.000000000 0.000000 4.243E-11 1 0.0000 10 -265.178564224 0.000000000 0.000000 2.256E-12 1 0.0000 11 -265.178564224 0.000000000 0.000000 1.259E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1785642239 AFTER 11 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 13.63 , TOTAL = 6987.0 SECONDS ( 116.4 MIN) WALL CLOCK TIME: STEP = 21.72 , TOTAL = 13284.7 SECONDS ( 221.4 MIN) CPU UTILIZATION: STEP = 62.75%, TOTAL = 52.59% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.33 , TOTAL = 6987.3 SECONDS ( 116.5 MIN) WALL CLOCK TIME: STEP = 0.33 , TOTAL = 13285.0 SECONDS ( 221.4 MIN) CPU UTILIZATION: STEP = 101.06%, TOTAL = 52.60% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.34 , TOTAL = 6987.6 SECONDS ( 116.5 MIN) WALL CLOCK TIME: STEP = 0.32 , TOTAL = 13285.4 SECONDS ( 221.4 MIN) CPU UTILIZATION: STEP = 106.14%, TOTAL = 52.60% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.178501820 -265.178501820 0.000043 7.979E-09 1 0.0000 2 -265.178501828 -0.000000008 0.000013 1.092E-09 1 0.0000 3 -265.178501830 -0.000000002 0.000007 4.648E-10 1 0.0000 4 -265.178501830 0.000000000 0.000004 4.195E-10 1 0.0000 5 -265.178501830 0.000000000 0.000002 1.732E-10 1 0.0000 6 -265.178501830 0.000000000 0.000001 1.418E-10 1 0.0000 7 -265.178501830 0.000000000 0.000000 4.593E-11 1 0.0000 8 -265.178501830 0.000000000 0.000000 1.814E-11 1 0.0000 9 -265.178501830 0.000000000 0.000000 2.826E-12 1 0.0000 10 -265.178501830 0.000000000 0.000000 9.274E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1785018303 AFTER 10 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 10.43 , TOTAL = 6998.1 SECONDS ( 116.6 MIN) WALL CLOCK TIME: STEP = 20.74 , TOTAL = 13306.1 SECONDS ( 221.8 MIN) CPU UTILIZATION: STEP = 50.29%, TOTAL = 52.59% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.15 , TOTAL = 6998.2 SECONDS ( 116.6 MIN) WALL CLOCK TIME: STEP = 0.28 , TOTAL = 13306.4 SECONDS ( 221.8 MIN) CPU UTILIZATION: STEP = 53.25%, TOTAL = 52.59% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.15 , TOTAL = 6998.4 SECONDS ( 116.6 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 13306.7 SECONDS ( 221.8 MIN) CPU UTILIZATION: STEP = 52.07%, TOTAL = 52.59% Norm(a2) = 0.1484910758 Norm(b2) = 0.1875802137 Norm(a1) = 0.1358694691 Norm(b1) = 0.1856899823 Alpha(a2,b2) = 0.2423020087 Alpha(a1,b1) = 0.1861409590 Alpha(a1,a2) = 0.9306635974 Alpha(b1,b2) = 0.9978550614 Alpha(a1,b2) = 0.1995286272 Alpha(a2,b1) = 0.2196746324 Lambda 1 = -0.1402523290 Lambda 2 = 1.3615003928 Lambda sc = 1.3196998960 Lambda = 1.3196998960 DELTA ENERGY IS 0.000534042731 NSERCH=114 ENERGY= -265.2612354 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 HYDROGEN 1.0 0.0279378 0.0117930 0.0000000 2 OXYGEN 8.0 -0.0112296 0.1724016 0.0000000 3 CARBON 6.0 -0.0479210 -0.1493743 0.0000000 4 CARBON 6.0 0.1037724 0.1002539 0.0000000 5 CARBON 6.0 0.0217600 -0.0010059 0.0000000 6 OXYGEN 8.0 0.0172891 -0.1553839 0.0000000 7 HYDROGEN 1.0 -0.0038216 -0.0267707 0.0000000 8 HYDROGEN 1.0 -0.0742334 0.0519363 0.0000000 9 HYDROGEN 1.0 -0.0335536 -0.0038501 0.0000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 SYM.CRD. 2.2597401 -0.0157073 2 SYM.CRD. -0.1210620 0.0345696 3 SYM.CRD. 0.2153202 -0.0344268 4 SYM.CRD. -0.3553796 0.0867571 5 SYM.CRD. -3.3984099 -0.0227335 6 SYM.CRD. -1.4683592 0.1860910 7 SYM.CRD. 0.0000000 0.0000000 8 SYM.CRD. 0.0000000 0.0000000 9 SYM.CRD. -0.6264112 -0.0666556 10 SYM.CRD. 0.2827920 -0.0244672 11 SYM.CRD. 0.0000000 0.0000000 12 SYM.CRD. -0.7205747 -0.0241642 13 SYM.CRD. -0.0678689 0.0084154 14 SYM.CRD. 0.2610751 -0.0509799 15 SYM.CRD. -0.0225846 -0.0553969 16 SYM.CRD. -0.1216247 -0.1127138 17 SYM.CRD. 0.0806098 0.0729006 18 SYM.CRD. 0.0000000 0.0000000 19 SYM.CRD. 0.6969454 -0.0230310 20 SYM.CRD. 0.0000000 0.0000000 21 SYM.CRD. 0.0000000 0.0000000 MAXIMUM GRADIENT = 0.1860910 RMS GRADIENT = 0.0598466 HESSIAN UPDATED USING THE BFGS FORMULA RADIUS OF STEP TAKEN= 0.10612 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00047088 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000015 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 5 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 6 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 7 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 8 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 9 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 10 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 11 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 12 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 13 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.01462818 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.19598322 TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.27 , TOTAL = 6998.6 SECONDS ( 116.6 MIN) WALL CLOCK TIME: STEP = 0.54 , TOTAL = 13307.2 SECONDS ( 221.8 MIN) CPU UTILIZATION: STEP = 49.80%, TOTAL = 52.59% NSERCH= 115 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -1.4269997508 0.7137614427 0.0000000000 OXYGEN 8.0 0.2432279476 -0.5512057152 0.0000000000 CARBON 6.0 0.9228373344 -1.6740797069 0.0000000000 CARBON 6.0 0.3093963887 -2.8394307670 0.0000000000 CARBON 6.0 -1.3162128941 -1.1823954291 0.0000000000 OXYGEN 8.0 -2.0013526337 -0.0621012237 0.0000000000 HYDROGEN 1.0 2.0023957207 -1.5920572643 0.0000000000 HYDROGEN 1.0 -2.2041832717 -1.8299113581 0.0000000000 HYDROGEN 1.0 0.2664853694 -3.9029778746 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -1.4269997508 0.7137614427 0.0000000000 OXYGEN 8.0 0.2432279476 -0.5512057152 0.0000000000 CARBON 6.0 0.9228373344 -1.6740797069 0.0000000000 CARBON 6.0 0.3093963887 -2.8394307670 0.0000000000 CARBON 6.0 -1.3162128941 -1.1823954291 0.0000000000 OXYGEN 8.0 -2.0013526337 -0.0621012237 0.0000000000 HYDROGEN 1.0 2.0023957207 -1.5920572643 0.0000000000 HYDROGEN 1.0 -2.2041832717 -1.8299113581 0.0000000000 HYDROGEN 1.0 0.2664853694 -3.9029778746 0.0000000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 1 2 3.9593266 2.0951855 2 STRETCH 1 6 1.8241917 0.9653207 3 STRETCH 2 3 2.4803076 1.3125224 4 STRETCH 3 4 2.4886715 1.3169483 5 STRETCH 3 7 2.0459493 1.0826698 6 STRETCH 4 5 4.3865957 2.3212866 7 STRETCH 4 9 2.0114478 1.0644124 8 STRETCH 5 6 2.4815747 1.3131929 9 STRETCH 5 8 2.0767807 1.0989851 10 BEND 1 2 3 2.7632568 158.3229539 11 BEND 1 6 5 1.9554593 112.0395668 12 BEND 2 1 6 1.5598491 89.3727676 13 BEND 2 3 4 2.1127844 121.0536297 14 BEND 2 3 7 2.0392285 116.8391876 15 BEND 3 4 5 1.2603690 72.2138260 16 BEND 3 4 9 2.6973739 154.5481397 17 BEND 4 3 7 2.1311724 122.1071826 18 BEND 4 5 6 2.9146520 166.9972559 19 BEND 4 5 8 1.7165599 98.3516367 20 BEND 5 4 9 2.3254424 133.2380342 21 BEND 6 5 8 1.6519735 94.6511074 22 TORSION 1 2 3 4 0.0000000 0.0000000 23 TORSION 1 6 5 4 0.0000000 0.0000000 24 TORSION 2 1 6 5 0.0000000 0.0000000 25 TORSION 2 3 4 5 0.0000000 0.0000000 26 TORSION 3 2 1 6 0.0000000 0.0000000 27 TORSION 3 4 5 6 0.0000000 0.0000000 28 TORSION 7 3 4 9 0.0000000 0.0000000 29 TORSION 8 5 4 9 0.0000000 0.0000000 30 PLA.BEND 1 2 3 7 0.0000000 0.0000000 31 PLA.BEND 1 6 5 8 0.0000000 0.0000000 32 PLA.BEND 2 3 4 9 0.0000000 0.0000000 33 PLA.BEND 3 4 5 8 0.0000000 0.0000000 34 PLA.BEND 5 4 3 7 0.0000000 0.0000000 35 PLA.BEND 6 5 4 9 0.0000000 0.0000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ HYDROGEN OXYGEN CARBON CARBON 1 HYDROGEN 0.0000000 2.0951855 * 3.3501522 3.9547751 2 OXYGEN 2.0951855 * 0.0000000 1.3125224 * 2.2891815 * 3 CARBON 3.3501522 1.3125224 * 0.0000000 1.3169483 * 4 CARBON 3.9547751 2.2891815 * 1.3169483 * 0.0000000 5 CARBON 1.8993906 * 1.6823365 * 2.2924003 * 2.3212866 * 6 OXYGEN 0.9653207 * 2.2972517 * 3.3390660 3.6129102 7 HYDROGEN 4.1324996 2.0440262 * 1.0826698 * 2.1028998 * 8 HYDROGEN 2.6597529 * 2.7613239 * 3.1309010 2.7087289 * 9 HYDROGEN 4.9175374 3.3518528 2.3235286 * 1.0644124 * CARBON OXYGEN HYDROGEN HYDROGEN 1 HYDROGEN 1.8993906 * 0.9653207 * 4.1324996 2.6597529 * 2 OXYGEN 1.6823365 * 2.2972517 * 2.0440262 * 2.7613239 * 3 CARBON 2.2924003 * 3.3390660 1.0826698 * 3.1309010 4 CARBON 2.3212866 * 3.6129102 2.1028998 * 2.7087289 * 5 CARBON 0.0000000 1.3131929 * 3.3437981 1.0989851 * 6 OXYGEN 1.3131929 * 0.0000000 4.2861132 1.7794080 * 7 HYDROGEN 3.3437981 4.2861132 0.0000000 4.2132982 8 HYDROGEN 1.0989851 * 1.7794080 * 4.2132982 0.0000000 9 HYDROGEN 3.1474597 4.4604285 2.8902835 * 3.2251835 HYDROGEN 1 HYDROGEN 4.9175374 2 OXYGEN 3.3518528 3 CARBON 2.3235286 * 4 CARBON 1.0644124 * 5 CARBON 3.1474597 6 OXYGEN 4.4604285 7 HYDROGEN 2.8902835 * 8 HYDROGEN 3.2251835 9 HYDROGEN 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.10 , TOTAL = 6998.7 SECONDS ( 116.6 MIN) WALL CLOCK TIME: STEP = 0.21 , TOTAL = 13307.4 SECONDS ( 221.8 MIN) CPU UTILIZATION: STEP = 47.87%, TOTAL = 52.59% CONDITION NUMBER OF OVERLAP MATRIX IS: 3.16946694E+00 ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.26 , TOTAL = 6999.0 SECONDS ( 116.6 MIN) WALL CLOCK TIME: STEP = 0.49 , TOTAL = 13307.9 SECONDS ( 221.8 MIN) CPU UTILIZATION: STEP = 52.53%, TOTAL = 52.59% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.178452381 -265.178452381 0.012299 3.249E-04 1 0.0000 2 -265.179393106 -0.000940724 0.005260 2.398E-04 1 0.0000 3 -265.179575999 -0.000182893 0.002129 1.041E-04 1 0.0000 4 -265.179610494 -0.000034495 0.001542 1.252E-04 1 0.0000 5 -265.179627706 -0.000017211 0.000409 3.174E-05 1 0.0000 6 -265.179629842 -0.000002136 0.000153 1.315E-05 1 0.0000 7 -265.179630114 -0.000000272 0.000084 6.456E-06 1 0.0000 8 -265.179630186 -0.000000072 0.000023 3.991E-06 1 0.0000 9 -265.179630206 -0.000000020 0.000012 1.569E-06 1 0.0000 10 -265.179630212 -0.000000006 0.000010 2.681E-07 1 0.0000 11 -265.179630213 -0.000000001 0.000003 1.010E-08 1 0.0000 12 -265.179630213 0.000000000 0.000001 7.445E-10 1 0.0000 13 -265.179630213 0.000000000 0.000001 9.894E-11 1 0.0000 14 -265.179630213 0.000000000 0.000000 1.422E-11 1 0.0000 15 -265.179630213 0.000000000 0.000000 3.126E-12 1 0.0000 16 -265.179630213 0.000000000 0.000000 6.944E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1796302130 AFTER 16 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 15.09 , TOTAL = 7014.1 SECONDS ( 116.9 MIN) WALL CLOCK TIME: STEP = 31.33 , TOTAL = 13339.2 SECONDS ( 222.3 MIN) CPU UTILIZATION: STEP = 48.16%, TOTAL = 52.58% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.08 , TOTAL = 7014.2 SECONDS ( 116.9 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 13339.5 SECONDS ( 222.3 MIN) CPU UTILIZATION: STEP = 27.71%, TOTAL = 52.58% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.11 , TOTAL = 7014.3 SECONDS ( 116.9 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 13339.8 SECONDS ( 222.3 MIN) CPU UTILIZATION: STEP = 37.92%, TOTAL = 52.58% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.179692564 -265.179692564 0.000071 2.148E-08 1 0.0000 2 -265.179692588 -0.000000024 0.000018 4.001E-09 1 0.0000 3 -265.179692593 -0.000000005 0.000011 3.631E-09 1 0.0000 4 -265.179692594 -0.000000001 0.000005 1.555E-09 1 0.0000 5 -265.179692594 0.000000000 0.000002 1.267E-09 1 0.0000 6 -265.179692594 0.000000000 0.000001 3.385E-10 1 0.0000 7 -265.179692594 0.000000000 0.000001 1.566E-10 1 0.0000 8 -265.179692594 0.000000000 0.000000 8.927E-11 1 0.0000 9 -265.179692594 0.000000000 0.000000 1.393E-11 1 0.0000 10 -265.179692594 0.000000000 0.000000 3.074E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1796925940 AFTER 10 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 9.94 , TOTAL = 7024.2 SECONDS ( 117.1 MIN) WALL CLOCK TIME: STEP = 19.49 , TOTAL = 13359.3 SECONDS ( 222.7 MIN) CPU UTILIZATION: STEP = 51.00%, TOTAL = 52.58% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.17 , TOTAL = 7024.4 SECONDS ( 117.1 MIN) WALL CLOCK TIME: STEP = 0.34 , TOTAL = 13359.7 SECONDS ( 222.7 MIN) CPU UTILIZATION: STEP = 50.08%, TOTAL = 52.58% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.17 , TOTAL = 7024.5 SECONDS ( 117.1 MIN) WALL CLOCK TIME: STEP = 0.34 , TOTAL = 13360.0 SECONDS ( 222.7 MIN) CPU UTILIZATION: STEP = 50.74%, TOTAL = 52.58% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.179754913 -265.179754913 0.000076 2.337E-08 1 0.0000 2 -265.179754941 -0.000000028 0.000020 4.368E-09 1 0.0000 3 -265.179754946 -0.000000005 0.000011 3.812E-09 1 0.0000 4 -265.179754948 -0.000000001 0.000005 1.512E-09 1 0.0000 5 -265.179754948 0.000000000 0.000002 1.235E-09 1 0.0000 6 -265.179754948 0.000000000 0.000001 3.573E-10 1 0.0000 7 -265.179754948 0.000000000 0.000001 1.611E-10 1 0.0000 8 -265.179754948 0.000000000 0.000000 1.007E-10 1 0.0000 9 -265.179754948 0.000000000 0.000000 1.361E-11 1 0.0000 10 -265.179754948 0.000000000 0.000000 2.711E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1797549478 AFTER 10 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 9.22 , TOTAL = 7033.8 SECONDS ( 117.2 MIN) WALL CLOCK TIME: STEP = 20.04 , TOTAL = 13380.0 SECONDS ( 223.0 MIN) CPU UTILIZATION: STEP = 46.00%, TOTAL = 52.57% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.31 , TOTAL = 7034.1 SECONDS ( 117.2 MIN) WALL CLOCK TIME: STEP = 0.31 , TOTAL = 13380.3 SECONDS ( 223.0 MIN) CPU UTILIZATION: STEP = 98.50%, TOTAL = 52.57% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.30 , TOTAL = 7034.4 SECONDS ( 117.2 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 13380.6 SECONDS ( 223.0 MIN) CPU UTILIZATION: STEP = 104.85%, TOTAL = 52.57% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.179568015 -265.179568015 0.000124 5.612E-08 1 0.0000 2 -265.179568083 -0.000000069 0.000034 1.190E-08 1 0.0000 3 -265.179568098 -0.000000014 0.000015 9.809E-09 1 0.0000 4 -265.179568101 -0.000000003 0.000010 3.567E-09 1 0.0000 5 -265.179568102 0.000000000 0.000004 2.206E-09 1 0.0000 6 -265.179568102 0.000000000 0.000002 8.038E-10 1 0.0000 7 -265.179568102 0.000000000 0.000001 8.094E-10 1 0.0000 8 -265.179568102 0.000000000 0.000000 1.830E-10 1 0.0000 9 -265.179568102 0.000000000 0.000000 5.238E-11 1 0.0000 10 -265.179568102 0.000000000 0.000000 3.213E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1795681018 AFTER 10 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 10.82 , TOTAL = 7045.2 SECONDS ( 117.4 MIN) WALL CLOCK TIME: STEP = 20.05 , TOTAL = 13400.7 SECONDS ( 223.3 MIN) CPU UTILIZATION: STEP = 53.97%, TOTAL = 52.57% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.14 , TOTAL = 7045.3 SECONDS ( 117.4 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 13401.0 SECONDS ( 223.3 MIN) CPU UTILIZATION: STEP = 48.69%, TOTAL = 52.57% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.16 , TOTAL = 7045.5 SECONDS ( 117.4 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 13401.3 SECONDS ( 223.4 MIN) CPU UTILIZATION: STEP = 55.55%, TOTAL = 52.57% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.179505905 -265.179505905 0.000029 6.891E-09 1 0.0000 2 -265.179505911 -0.000000006 0.000009 1.179E-09 1 0.0000 3 -265.179505912 -0.000000001 0.000007 6.302E-10 1 0.0000 4 -265.179505912 0.000000000 0.000004 3.056E-10 1 0.0000 5 -265.179505912 0.000000000 0.000001 3.218E-10 1 0.0000 6 -265.179505912 0.000000000 0.000001 1.224E-10 1 0.0000 7 -265.179505912 0.000000000 0.000000 4.667E-11 1 0.0000 8 -265.179505912 0.000000000 0.000000 1.056E-11 1 0.0000 9 -265.179505912 0.000000000 0.000000 4.807E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1795059125 AFTER 9 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 8.92 , TOTAL = 7054.4 SECONDS ( 117.6 MIN) WALL CLOCK TIME: STEP = 18.04 , TOTAL = 13419.3 SECONDS ( 223.7 MIN) CPU UTILIZATION: STEP = 49.45%, TOTAL = 52.57% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.09 , TOTAL = 7054.5 SECONDS ( 117.6 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 13419.6 SECONDS ( 223.7 MIN) CPU UTILIZATION: STEP = 31.10%, TOTAL = 52.57% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.12 , TOTAL = 7054.6 SECONDS ( 117.6 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 13419.9 SECONDS ( 223.7 MIN) CPU UTILIZATION: STEP = 41.65%, TOTAL = 52.57% Norm(a2) = 0.1670733522 Norm(b2) = 0.1682428907 Norm(a1) = 0.1484910758 Norm(b1) = 0.1875802137 Alpha(a2,b2) = 0.4372976146 Alpha(a1,b1) = 0.2423020087 Alpha(a1,a2) = 0.9372540646 Alpha(b1,b2) = 0.9899700806 Alpha(a1,b2) = 0.3527812222 Alpha(a2,b1) = 0.3446378061 Lambda 1 = 0.0043635791 Lambda 2 = 1.6633104297 Lambda sc = 1.6593408766 Lambda = 1.6593408766 DELTA ENERGY IS 0.000434125605 NSERCH=115 ENERGY= -265.2618893 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 HYDROGEN 1.0 0.0238139 0.0158089 0.0000000 2 OXYGEN 8.0 -0.0486634 0.1239614 0.0000000 3 CARBON 6.0 -0.0253920 -0.1577373 0.0000000 4 CARBON 6.0 0.1187459 0.1145509 0.0000000 5 CARBON 6.0 0.0368193 0.0324409 0.0000000 6 OXYGEN 8.0 0.0138671 -0.1517805 0.0000000 7 HYDROGEN 1.0 -0.0065842 -0.0264011 0.0000000 8 HYDROGEN 1.0 -0.0802150 0.0527444 0.0000000 9 HYDROGEN 1.0 -0.0323915 -0.0035875 0.0000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 SYM.CRD. 2.2573713 -0.0107786 2 SYM.CRD. -0.1306187 0.0515060 3 SYM.CRD. 0.1969380 -0.0251691 4 SYM.CRD. -0.3667160 0.0218872 5 SYM.CRD. -3.4143658 -0.0176964 6 SYM.CRD. -1.4673328 0.1717365 7 SYM.CRD. 0.0000000 0.0000000 8 SYM.CRD. 0.0000000 0.0000000 9 SYM.CRD. -0.6348066 -0.0265916 10 SYM.CRD. 0.3092509 -0.0256511 11 SYM.CRD. 0.0000000 0.0000000 12 SYM.CRD. -0.7407712 -0.0597592 13 SYM.CRD. -0.0766553 -0.0165321 14 SYM.CRD. 0.2811725 -0.0702083 15 SYM.CRD. -0.0151640 -0.0635307 16 SYM.CRD. -0.1370593 -0.1021268 17 SYM.CRD. 0.0706983 0.0653514 18 SYM.CRD. 0.0000000 0.0000000 19 SYM.CRD. 0.7137755 -0.0227053 20 SYM.CRD. 0.0000000 0.0000000 21 SYM.CRD. 0.0000000 0.0000000 MAXIMUM GRADIENT = 0.1717365 RMS GRADIENT = 0.0548067 HESSIAN UPDATED USING THE BFGS FORMULA RADIUS OF STEP TAKEN= 0.13259 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00074350 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000033 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 5 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 6 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 7 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 8 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 9 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 10 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 11 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 12 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 13 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 14 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 15 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 16 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 17 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 18 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 19 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 20 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.01937060 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.23813748 TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.25 , TOTAL = 7054.9 SECONDS ( 117.6 MIN) WALL CLOCK TIME: STEP = 0.77 , TOTAL = 13420.6 SECONDS ( 223.7 MIN) CPU UTILIZATION: STEP = 32.53%, TOTAL = 52.57% NSERCH= 116 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -1.4763737453 0.7325421747 0.0000000000 OXYGEN 8.0 0.2396812402 -0.5380299537 0.0000000000 CARBON 6.0 0.9096315579 -1.6789497499 0.0000000000 CARBON 6.0 0.3046799333 -2.8570818881 0.0000000000 CARBON 6.0 -1.2789752310 -1.1652417940 0.0000000000 OXYGEN 8.0 -2.0095769529 -0.0715031433 0.0000000000 HYDROGEN 1.0 1.9855776539 -1.5883187303 0.0000000000 HYDROGEN 1.0 -2.1499561352 -1.8354265106 0.0000000000 HYDROGEN 1.0 0.2352794412 -3.9159653304 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -1.4763737453 0.7325421747 0.0000000000 OXYGEN 8.0 0.2396812402 -0.5380299537 0.0000000000 CARBON 6.0 0.9096315579 -1.6789497499 0.0000000000 CARBON 6.0 0.3046799333 -2.8570818881 0.0000000000 CARBON 6.0 -1.2789752310 -1.1652417940 0.0000000000 OXYGEN 8.0 -2.0095769529 -0.0715031433 0.0000000000 HYDROGEN 1.0 1.9855776539 -1.5883187303 0.0000000000 HYDROGEN 1.0 -2.1499561352 -1.8354265106 0.0000000000 HYDROGEN 1.0 0.2352794412 -3.9159653304 0.0000000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 1 2 4.0349957 2.1352279 2 STRETCH 1 6 1.8231640 0.9647769 3 STRETCH 2 3 2.5002520 1.3230765 4 STRETCH 3 4 2.5027006 1.3243722 5 STRETCH 3 7 2.0404438 1.0797564 6 STRETCH 4 5 4.3792281 2.3173879 7 STRETCH 4 9 2.0052927 1.0611553 8 STRETCH 5 6 2.4855774 1.3153110 9 STRETCH 5 8 2.0767696 1.0989792 10 BEND 1 2 3 2.7390830 156.9378939 11 BEND 1 6 5 1.9671130 112.7072699 12 BEND 2 1 6 1.5190302 87.0340199 13 BEND 2 3 4 2.1362604 122.3987031 14 BEND 2 3 7 2.0177169 115.6066640 15 BEND 3 4 5 1.2267579 70.2880483 16 BEND 3 4 9 2.7326640 156.5701126 17 BEND 4 3 7 2.1292080 121.9946329 18 BEND 4 5 6 2.9781262 170.6340649 19 BEND 4 5 8 1.6673385 95.5314577 20 BEND 5 4 9 2.3237635 133.1418391 21 BEND 6 5 8 1.6377206 93.8344774 22 TORSION 1 2 3 4 0.0000000 0.0000000 23 TORSION 1 6 5 4 0.0000000 0.0000000 24 TORSION 2 1 6 5 0.0000000 0.0000000 25 TORSION 2 3 4 5 0.0000000 0.0000000 26 TORSION 3 2 1 6 0.0000000 0.0000000 27 TORSION 3 4 5 6 0.0000000 0.0000000 28 TORSION 7 3 4 9 0.0000000 0.0000000 29 TORSION 8 5 4 9 0.0000000 0.0000000 30 PLA.BEND 1 2 3 7 0.0000000 0.0000000 31 PLA.BEND 1 6 5 8 0.0000000 0.0000000 32 PLA.BEND 2 3 4 9 0.0000000 0.0000000 33 PLA.BEND 3 4 5 8 0.0000000 0.0000000 34 PLA.BEND 5 4 3 7 0.0000000 0.0000000 35 PLA.BEND 6 5 4 9 0.0000000 0.0000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ HYDROGEN OXYGEN CARBON CARBON 1 HYDROGEN 0.0000000 2.1352279 * 3.3923907 4.0071877 2 OXYGEN 2.1352279 * 0.0000000 1.3230765 * 2.3199627 * 3 CARBON 3.3923907 1.3230765 * 0.0000000 1.3243722 * 4 CARBON 4.0071877 2.3199627 * 1.3243722 * 0.0000000 5 CARBON 1.9080226 * 1.6430801 * 2.2480871 * 2.3173879 * 6 OXYGEN 0.9647769 * 2.2971308 * 3.3325160 3.6214961 7 HYDROGEN 4.1679135 2.0374643 * 1.0797564 * 2.1059860 * 8 HYDROGEN 2.6548402 * 2.7191184 * 3.0635864 2.6587625 * 9 HYDROGEN 4.9536228 3.3779382 2.3364480 * 1.0611553 * CARBON OXYGEN HYDROGEN HYDROGEN 1 HYDROGEN 1.9080226 * 0.9647769 * 4.1679135 2.6548402 * 2 OXYGEN 1.6430801 * 2.2971308 * 2.0374643 * 2.7191184 * 3 CARBON 2.2480871 * 3.3325160 1.0797564 * 3.0635864 4 CARBON 2.3173879 * 3.6214961 2.1059860 * 2.6587625 * 5 CARBON 0.0000000 1.3153110 * 3.2918535 1.0989792 * 6 OXYGEN 1.3153110 * 0.0000000 4.2734049 1.7695005 * 7 HYDROGEN 3.2918535 4.2734049 0.0000000 4.1429098 8 HYDROGEN 1.0989792 * 1.7695005 * 4.1429098 0.0000000 9 HYDROGEN 3.1399757 4.4518838 2.9122985 * 3.1651209 HYDROGEN 1 HYDROGEN 4.9536228 2 OXYGEN 3.3779382 3 CARBON 2.3364480 * 4 CARBON 1.0611553 * 5 CARBON 3.1399757 6 OXYGEN 4.4518838 7 HYDROGEN 2.9122985 * 8 HYDROGEN 3.1651209 9 HYDROGEN 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.07 , TOTAL = 7054.9 SECONDS ( 117.6 MIN) WALL CLOCK TIME: STEP = 0.21 , TOTAL = 13420.8 SECONDS ( 223.7 MIN) CPU UTILIZATION: STEP = 33.55%, TOTAL = 52.57% CONDITION NUMBER OF OVERLAP MATRIX IS: 3.16679938E+00 ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.16 , TOTAL = 7055.1 SECONDS ( 117.6 MIN) WALL CLOCK TIME: STEP = 0.49 , TOTAL = 13421.3 SECONDS ( 223.7 MIN) CPU UTILIZATION: STEP = 32.46%, TOTAL = 52.57% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.179085317 -265.179085317 0.017608 6.598E-04 1 0.0000 2 -265.180960082 -0.001874765 0.007172 4.667E-04 1 0.0000 3 -265.181316476 -0.000356394 0.002902 1.757E-04 1 0.0000 4 -265.181372939 -0.000056463 0.001816 2.173E-04 1 0.0000 5 -265.181397154 -0.000024215 0.000464 5.056E-05 1 0.0000 6 -265.181399928 -0.000002774 0.000235 2.804E-05 1 0.0000 7 -265.181400407 -0.000000479 0.000123 1.533E-05 1 0.0000 8 -265.181400546 -0.000000140 0.000030 9.823E-06 1 0.0000 9 -265.181400588 -0.000000042 0.000020 3.353E-06 1 0.0000 10 -265.181400600 -0.000000012 0.000016 5.440E-07 1 0.0000 11 -265.181400603 -0.000000003 0.000004 1.618E-08 1 0.0000 12 -265.181400603 0.000000000 0.000002 1.057E-09 1 0.0000 13 -265.181400603 0.000000000 0.000001 1.908E-10 1 0.0000 14 -265.181400603 0.000000000 0.000000 3.776E-11 1 0.0000 15 -265.181400603 0.000000000 0.000000 7.555E-12 1 0.0000 16 -265.181400603 0.000000000 0.000000 1.519E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1814006030 AFTER 16 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 16.05 , TOTAL = 7071.2 SECONDS ( 117.9 MIN) WALL CLOCK TIME: STEP = 31.39 , TOTAL = 13452.7 SECONDS ( 224.2 MIN) CPU UTILIZATION: STEP = 51.13%, TOTAL = 52.56% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.29 , TOTAL = 7071.4 SECONDS ( 117.9 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 13453.0 SECONDS ( 224.2 MIN) CPU UTILIZATION: STEP = 100.21%, TOTAL = 52.56% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.29 , TOTAL = 7071.7 SECONDS ( 117.9 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 13453.3 SECONDS ( 224.2 MIN) CPU UTILIZATION: STEP = 100.67%, TOTAL = 52.57% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.181462724 -265.181462724 0.000075 2.359E-08 1 0.0000 2 -265.181462751 -0.000000027 0.000024 4.055E-09 1 0.0000 3 -265.181462757 -0.000000006 0.000007 2.267E-09 1 0.0000 4 -265.181462758 -0.000000001 0.000006 1.041E-09 1 0.0000 5 -265.181462758 0.000000000 0.000003 3.460E-10 1 0.0000 6 -265.181462758 0.000000000 0.000001 2.880E-10 1 0.0000 7 -265.181462758 0.000000000 0.000000 2.374E-10 1 0.0000 8 -265.181462758 0.000000000 0.000000 8.445E-11 1 0.0000 9 -265.181462758 0.000000000 0.000000 2.923E-11 1 0.0000 10 -265.181462758 0.000000000 0.000000 1.963E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1814627580 AFTER 10 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 10.73 , TOTAL = 7082.5 SECONDS ( 118.0 MIN) WALL CLOCK TIME: STEP = 19.39 , TOTAL = 13472.7 SECONDS ( 224.5 MIN) CPU UTILIZATION: STEP = 55.33%, TOTAL = 52.57% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.28 , TOTAL = 7082.8 SECONDS ( 118.0 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 13473.0 SECONDS ( 224.5 MIN) CPU UTILIZATION: STEP = 98.03%, TOTAL = 52.57% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.33 , TOTAL = 7083.1 SECONDS ( 118.1 MIN) WALL CLOCK TIME: STEP = 0.32 , TOTAL = 13473.3 SECONDS ( 224.6 MIN) CPU UTILIZATION: STEP = 103.09%, TOTAL = 52.57% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.181524854 -265.181524854 0.000076 2.385E-08 1 0.0000 2 -265.181524882 -0.000000028 0.000024 4.086E-09 1 0.0000 3 -265.181524888 -0.000000006 0.000008 2.371E-09 1 0.0000 4 -265.181524889 -0.000000001 0.000006 1.126E-09 1 0.0000 5 -265.181524889 0.000000000 0.000003 3.823E-10 1 0.0000 6 -265.181524889 0.000000000 0.000001 3.278E-10 1 0.0000 7 -265.181524889 0.000000000 0.000000 2.559E-10 1 0.0000 8 -265.181524889 0.000000000 0.000000 9.154E-11 1 0.0000 9 -265.181524889 0.000000000 0.000000 2.892E-11 1 0.0000 10 -265.181524889 0.000000000 0.000000 2.134E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1815248890 AFTER 10 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 9.83 , TOTAL = 7092.9 SECONDS ( 118.2 MIN) WALL CLOCK TIME: STEP = 19.35 , TOTAL = 13492.7 SECONDS ( 224.9 MIN) CPU UTILIZATION: STEP = 50.79%, TOTAL = 52.57% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.11 , TOTAL = 7093.0 SECONDS ( 118.2 MIN) WALL CLOCK TIME: STEP = 0.31 , TOTAL = 13493.0 SECONDS ( 224.9 MIN) CPU UTILIZATION: STEP = 35.37%, TOTAL = 52.57% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.12 , TOTAL = 7093.1 SECONDS ( 118.2 MIN) WALL CLOCK TIME: STEP = 0.32 , TOTAL = 13493.3 SECONDS ( 224.9 MIN) CPU UTILIZATION: STEP = 37.91%, TOTAL = 52.57% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.181338923 -265.181338923 0.000116 5.462E-08 1 0.0000 2 -265.181338990 -0.000000066 0.000039 1.074E-08 1 0.0000 3 -265.181339004 -0.000000014 0.000012 6.817E-09 1 0.0000 4 -265.181339006 -0.000000002 0.000009 2.750E-09 1 0.0000 5 -265.181339007 0.000000000 0.000004 8.702E-10 1 0.0000 6 -265.181339007 0.000000000 0.000001 9.128E-10 1 0.0000 7 -265.181339007 0.000000000 0.000000 6.061E-10 1 0.0000 8 -265.181339007 0.000000000 0.000000 2.732E-10 1 0.0000 9 -265.181339007 0.000000000 0.000000 6.622E-11 1 0.0000 10 -265.181339007 0.000000000 0.000000 6.026E-12 1 0.0000 11 -265.181339007 0.000000000 0.000000 3.568E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1813390067 AFTER 11 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 10.00 , TOTAL = 7103.1 SECONDS ( 118.4 MIN) WALL CLOCK TIME: STEP = 21.39 , TOTAL = 13514.7 SECONDS ( 225.2 MIN) CPU UTILIZATION: STEP = 46.76%, TOTAL = 52.56% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.10 , TOTAL = 7103.2 SECONDS ( 118.4 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 13515.0 SECONDS ( 225.2 MIN) CPU UTILIZATION: STEP = 34.18%, TOTAL = 52.56% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.13 , TOTAL = 7103.4 SECONDS ( 118.4 MIN) WALL CLOCK TIME: STEP = 0.38 , TOTAL = 13515.4 SECONDS ( 225.3 MIN) CPU UTILIZATION: STEP = 34.12%, TOTAL = 52.56% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.181277327 -265.181277327 0.000036 7.083E-09 1 0.0000 2 -265.181277334 -0.000000007 0.000011 8.729E-10 1 0.0000 3 -265.181277335 -0.000000001 0.000004 2.908E-10 1 0.0000 4 -265.181277335 0.000000000 0.000002 1.428E-10 1 0.0000 5 -265.181277335 0.000000000 0.000001 9.903E-11 1 0.0000 6 -265.181277335 0.000000000 0.000000 4.788E-11 1 0.0000 7 -265.181277335 0.000000000 0.000000 1.408E-11 1 0.0000 8 -265.181277335 0.000000000 0.000000 1.107E-11 1 0.0000 9 -265.181277335 0.000000000 0.000000 4.042E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1812773354 AFTER 9 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 69.43 , TOTAL = 7172.8 SECONDS ( 119.5 MIN) WALL CLOCK TIME: STEP = 83.44 , TOTAL = 13598.8 SECONDS ( 226.6 MIN) CPU UTILIZATION: STEP = 83.21%, TOTAL = 52.75% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.27 , TOTAL = 7173.1 SECONDS ( 119.6 MIN) WALL CLOCK TIME: STEP = 0.28 , TOTAL = 13599.1 SECONDS ( 226.7 MIN) CPU UTILIZATION: STEP = 97.27%, TOTAL = 52.75% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.36 , TOTAL = 7173.4 SECONDS ( 119.6 MIN) WALL CLOCK TIME: STEP = 0.35 , TOTAL = 13599.4 SECONDS ( 226.7 MIN) CPU UTILIZATION: STEP = 102.52%, TOTAL = 52.75% Norm(a2) = 0.1857060867 Norm(b2) = 0.1989629127 Norm(a1) = 0.1670733522 Norm(b1) = 0.1682428907 Alpha(a2,b2) = 0.3349604027 Alpha(a1,b1) = 0.4372976146 Alpha(a1,a2) = 0.9813644838 Alpha(b1,b2) = 0.9084584240 Alpha(a1,b2) = 0.4774633247 Alpha(a2,b1) = 0.3248956165 Lambda 1 = -0.0372700309 Lambda 2 = 0.6085561140 Lambda sc = 0.6728458106 Lambda = 0.6728458106 DELTA ENERGY IS 0.000811574440 NSERCH=116 ENERGY= -265.2633386 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 HYDROGEN 1.0 0.0150072 0.0127061 0.0000000 2 OXYGEN 8.0 0.0474940 0.1385087 0.0000000 3 CARBON 6.0 -0.0618322 -0.0516490 0.0000000 4 CARBON 6.0 0.0620122 0.0257143 0.0000000 5 CARBON 6.0 0.0113030 -0.0413136 0.0000000 6 OXYGEN 8.0 0.0099546 -0.1008335 0.0000000 7 HYDROGEN 1.0 -0.0032771 -0.0214905 0.0000000 8 HYDROGEN 1.0 -0.0540889 0.0378920 0.0000000 9 HYDROGEN 1.0 -0.0265727 0.0004655 0.0000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 SYM.CRD. 2.2487874 0.0012101 2 SYM.CRD. -0.1555665 0.0055586 3 SYM.CRD. 0.1746290 -0.0305333 4 SYM.CRD. -0.3839190 0.1213302 5 SYM.CRD. -3.4314031 -0.0173405 6 SYM.CRD. -1.4710252 0.1334942 7 SYM.CRD. 0.0000000 0.0000000 8 SYM.CRD. 0.0000000 0.0000000 9 SYM.CRD. -0.6476593 -0.0926449 10 SYM.CRD. 0.3357098 -0.0155592 11 SYM.CRD. 0.0000000 0.0000000 12 SYM.CRD. -0.7637824 0.0059205 13 SYM.CRD. -0.0793195 0.0340708 14 SYM.CRD. 0.3055298 -0.0145107 15 SYM.CRD. -0.0115872 -0.0055194 16 SYM.CRD. -0.1608034 -0.0823457 17 SYM.CRD. 0.0598871 0.0384353 18 SYM.CRD. 0.0000000 0.0000000 19 SYM.CRD. 0.7347609 -0.0102794 20 SYM.CRD. 0.0000000 0.0000000 21 SYM.CRD. 0.0000000 0.0000000 MAXIMUM GRADIENT = 0.1334942 RMS GRADIENT = 0.0499680 HESSIAN UPDATED USING THE BFGS FORMULA RADIUS OF STEP TAKEN= 0.09397 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00041254 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000008 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 5 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 6 IS 0.00000004 THE ROOT MEAN SQUARE ERROR IN ITERATION 7 IS 0.00000004 THE ROOT MEAN SQUARE ERROR IN ITERATION 8 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 9 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 10 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 11 IS 0.00000004 THE ROOT MEAN SQUARE ERROR IN ITERATION 12 IS 0.00000004 THE ROOT MEAN SQUARE ERROR IN ITERATION 13 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 14 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 15 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 16 IS 0.00000005 THE ROOT MEAN SQUARE ERROR IN ITERATION 17 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 18 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 19 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 20 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 21 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 22 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 23 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 24 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 25 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 26 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 27 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 28 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 29 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 30 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 31 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 32 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 33 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 34 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 35 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 36 IS 0.00000004 THE ROOT MEAN SQUARE ERROR IN ITERATION 37 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 38 IS 0.00000004 THE ROOT MEAN SQUARE ERROR IN ITERATION 39 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 40 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 41 IS 0.00000004 THE ROOT MEAN SQUARE ERROR IN ITERATION 42 IS 0.00000004 THE ROOT MEAN SQUARE ERROR IN ITERATION 43 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 44 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 45 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 46 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 47 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 48 IS 0.00000004 THE ROOT MEAN SQUARE ERROR IN ITERATION 49 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 50 IS 0.00000004 THE ROOT MEAN SQUARE ERROR IN ITERATION 51 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 52 IS 0.00000004 THE ROOT MEAN SQUARE ERROR IN ITERATION 53 IS 0.00000004 THE ROOT MEAN SQUARE ERROR IN ITERATION 54 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 55 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 56 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 57 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 58 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 59 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 60 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 61 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 62 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 63 IS 0.00000004 THE ROOT MEAN SQUARE ERROR IN ITERATION 64 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 65 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 66 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 67 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 68 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 69 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 70 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 71 IS 0.00000005 THE ROOT MEAN SQUARE ERROR IN ITERATION 72 IS 0.00000004 THE ROOT MEAN SQUARE ERROR IN ITERATION 73 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 74 IS 0.00000004 THE ROOT MEAN SQUARE ERROR IN ITERATION 75 IS 0.00000004 THE ROOT MEAN SQUARE ERROR IN ITERATION 76 IS 0.00000004 THE ROOT MEAN SQUARE ERROR IN ITERATION 77 IS 0.00000005 THE ROOT MEAN SQUARE ERROR IN ITERATION 78 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 79 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 80 IS 0.00000004 THE ROOT MEAN SQUARE ERROR IN ITERATION 81 IS 0.00000004 THE ROOT MEAN SQUARE ERROR IN ITERATION 82 IS 0.00000004 THE ROOT MEAN SQUARE ERROR IN ITERATION 83 IS 0.00000005 THE ROOT MEAN SQUARE ERROR IN ITERATION 84 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 85 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 86 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 87 IS 0.00000004 THE ROOT MEAN SQUARE ERROR IN ITERATION 88 IS 0.00000006 THE ROOT MEAN SQUARE ERROR IN ITERATION 89 IS 0.00000004 THE ROOT MEAN SQUARE ERROR IN ITERATION 90 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 91 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 92 IS 0.00000004 THE ROOT MEAN SQUARE ERROR IN ITERATION 93 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 94 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 95 IS 0.00000004 THE ROOT MEAN SQUARE ERROR IN ITERATION 96 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 97 IS 0.00000004 THE ROOT MEAN SQUARE ERROR IN ITERATION 98 IS 0.00000004 THE ROOT MEAN SQUARE ERROR IN ITERATION 99 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 100 IS 0.00000004 WARNING! THE CONVERSION FROM INTERNALS TO CARTESIANS DID NOT CONVERGE IN 100 ITERATIONS. MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.01225767 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.22194694 TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 4.18 , TOTAL = 7177.6 SECONDS ( 119.6 MIN) WALL CLOCK TIME: STEP = 4.18 , TOTAL = 13603.6 SECONDS ( 226.7 MIN) CPU UTILIZATION: STEP = 99.94%, TOTAL = 52.76% NSERCH= 117 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -1.5091029875 0.7465163497 0.0000000000 OXYGEN 8.0 0.2356594138 -0.5317536915 0.0000000000 CARBON 6.0 0.9028795957 -1.6802397280 0.0000000000 CARBON 6.0 0.3037385795 -2.8661900396 0.0000000000 CARBON 6.0 -1.2619138281 -1.1564976661 0.0000000000 OXYGEN 8.0 -2.0099886304 -0.0768294455 0.0000000000 HYDROGEN 1.0 1.9772031672 -1.5819326961 0.0000000000 HYDROGEN 1.0 -2.1145212989 -1.8465345101 0.0000000000 HYDROGEN 1.0 0.1997670321 -3.9206001755 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -1.5091029875 0.7465163497 0.0000000000 OXYGEN 8.0 0.2356594138 -0.5317536915 0.0000000000 CARBON 6.0 0.9028795957 -1.6802397280 0.0000000000 CARBON 6.0 0.3037385795 -2.8661900396 0.0000000000 CARBON 6.0 -1.2619138281 -1.1564976661 0.0000000000 OXYGEN 8.0 -2.0099886304 -0.0768294455 0.0000000000 HYDROGEN 1.0 1.9772031672 -1.5819326961 0.0000000000 HYDROGEN 1.0 -2.1145212989 -1.8465345101 0.0000000000 HYDROGEN 1.0 0.1997670321 -3.9206001755 0.0000000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 1 2 4.0873031 2.1629078 2 STRETCH 1 6 1.8211947 0.9637348 3 STRETCH 2 3 2.5099964 1.3282330 4 STRETCH 3 4 2.5108821 1.3287017 5 STRETCH 3 7 2.0386591 1.0788120 6 STRETCH 4 5 4.3808705 2.3182570 7 STRETCH 4 9 2.0022098 1.0595239 8 STRETCH 5 6 2.4821674 1.3135065 9 STRETCH 5 8 2.0727549 1.0968548 10 BEND 1 2 3 2.7293885 156.3824405 11 BEND 1 6 5 1.9891253 113.9684865 12 BEND 2 1 6 1.4850427 85.0866789 13 BEND 2 3 4 2.1474954 123.0424209 14 BEND 2 3 7 2.0058435 114.9263692 15 BEND 3 4 5 1.2092477 69.2847876 16 BEND 3 4 9 2.7720831 158.8286594 17 BEND 4 3 7 2.1298464 122.0312099 18 BEND 4 5 6 3.0060711 172.2351856 19 BEND 4 5 8 1.6318444 93.4977994 20 BEND 5 4 9 2.3018546 131.8865530 21 BEND 6 5 8 1.6452698 94.2670150 22 TORSION 1 2 3 4 0.0000000 0.0000017 23 TORSION 1 6 5 4 0.0000000 0.0000000 24 TORSION 2 1 6 5 0.0000000 0.0000009 25 TORSION 2 3 4 5 0.0000000 0.0000000 26 TORSION 3 2 1 6 0.0000000 0.0000019 27 TORSION 3 4 5 6 0.0000000 0.0000000 28 TORSION 7 3 4 9 0.0000000 0.0000000 29 TORSION 8 5 4 9 0.0000000 0.0000000 30 PLA.BEND 1 2 3 7 0.0000000 0.0000000 31 PLA.BEND 1 6 5 8 0.0000000 0.0000000 32 PLA.BEND 2 3 4 9 0.0000000 0.0000000 33 PLA.BEND 3 4 5 8 0.0000000 0.0000000 34 PLA.BEND 5 4 3 7 0.0000000 0.0000000 35 PLA.BEND 6 5 4 9 0.0000000 0.0000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ HYDROGEN OXYGEN CARBON CARBON 1 HYDROGEN 0.0000000 2.1629078 * 3.4215209 4.0420344 2 OXYGEN 2.1629078 * 0.0000000 1.3282330 * 2.3354288 * 3 CARBON 3.4215209 1.3282330 * 0.0000000 1.3287017 * 4 CARBON 4.0420344 2.3354288 * 1.3287017 * 0.0000000 5 CARBON 1.9190010 * 1.6226616 * 2.2272486 * 2.3182570 * 6 OXYGEN 0.9637348 * 2.2912641 * 3.3250152 3.6240676 7 HYDROGEN 4.1923747 2.0336791 * 1.0788120 * 2.1094551 * 8 HYDROGEN 2.6627888 * 2.6929534 * 3.0219798 2.6244387 * 9 HYDROGEN 4.9701321 3.3890366 2.3481018 * 1.0595239 * CARBON OXYGEN HYDROGEN HYDROGEN 1 HYDROGEN 1.9190010 * 0.9637348 * 4.1923747 2.6627888 * 2 OXYGEN 1.6226616 * 2.2912641 * 2.0336791 * 2.6929534 * 3 CARBON 2.2272486 * 3.3250152 1.0788120 * 3.0219798 4 CARBON 2.3182570 * 3.6240676 2.1094551 * 2.6244387 * 5 CARBON 0.0000000 1.3135065 * 3.2669365 1.0968548 * 6 OXYGEN 1.3135065 * 0.0000000 4.2618111 1.7727896 * 7 HYDROGEN 3.2669365 4.2618111 0.0000000 4.1002711 8 HYDROGEN 1.0968548 * 1.7727896 * 4.1002711 0.0000000 9 HYDROGEN 3.1267833 4.4336885 2.9374555 * 3.1076806 HYDROGEN 1 HYDROGEN 4.9701321 2 OXYGEN 3.3890366 3 CARBON 2.3481018 * 4 CARBON 1.0595239 * 5 CARBON 3.1267833 6 OXYGEN 4.4336885 7 HYDROGEN 2.9374555 * 8 HYDROGEN 3.1076806 9 HYDROGEN 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.21 , TOTAL = 7177.8 SECONDS ( 119.6 MIN) WALL CLOCK TIME: STEP = 0.21 , TOTAL = 13603.8 SECONDS ( 226.7 MIN) CPU UTILIZATION: STEP = 101.13%, TOTAL = 52.76% CONDITION NUMBER OF OVERLAP MATRIX IS: 3.17134903E+00 ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.53 , TOTAL = 7178.3 SECONDS ( 119.6 MIN) WALL CLOCK TIME: STEP = 0.54 , TOTAL = 13604.3 SECONDS ( 226.7 MIN) CPU UTILIZATION: STEP = 98.90%, TOTAL = 52.77% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.181887381 -265.181887381 0.008772 2.271E-04 1 0.0000 2 -265.182546821 -0.000659440 0.004173 1.525E-04 1 0.0000 3 -265.182668260 -0.000121439 0.001557 5.216E-05 1 0.0000 4 -265.182684036 -0.000015776 0.000906 7.048E-05 1 0.0000 5 -265.182689515 -0.000005479 0.000346 1.293E-05 1 0.0000 6 -265.182690290 -0.000000776 0.000145 8.860E-06 1 0.0000 7 -265.182690450 -0.000000159 0.000054 9.136E-06 1 0.0000 8 -265.182690499 -0.000000050 0.000018 2.641E-06 1 0.0000 9 -265.182690512 -0.000000012 0.000018 1.331E-06 1 0.0000 10 -265.182690516 -0.000000005 0.000007 1.177E-07 1 0.0000 11 -265.182690517 -0.000000001 0.000003 7.744E-09 1 0.0000 12 -265.182690517 0.000000000 0.000001 2.957E-10 1 0.0000 13 -265.182690517 0.000000000 0.000000 6.039E-11 1 0.0000 14 -265.182690517 0.000000000 0.000000 1.208E-11 1 0.0000 15 -265.182690517 0.000000000 0.000000 2.827E-12 1 0.0000 16 -265.182690517 0.000000000 0.000000 6.446E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1826905175 AFTER 16 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 14.95 , TOTAL = 7193.3 SECONDS ( 119.9 MIN) WALL CLOCK TIME: STEP = 31.92 , TOTAL = 13636.3 SECONDS ( 227.3 MIN) CPU UTILIZATION: STEP = 46.84%, TOTAL = 52.75% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.29 , TOTAL = 7193.6 SECONDS ( 119.9 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 13636.5 SECONDS ( 227.3 MIN) CPU UTILIZATION: STEP = 100.56%, TOTAL = 52.75% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.33 , TOTAL = 7193.9 SECONDS ( 119.9 MIN) WALL CLOCK TIME: STEP = 0.32 , TOTAL = 13636.9 SECONDS ( 227.3 MIN) CPU UTILIZATION: STEP = 103.11%, TOTAL = 52.75% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.182752218 -265.182752218 0.000065 1.983E-08 1 0.0000 2 -265.182752242 -0.000000023 0.000023 3.605E-09 1 0.0000 3 -265.182752246 -0.000000004 0.000007 2.032E-09 1 0.0000 4 -265.182752247 -0.000000001 0.000005 6.091E-10 1 0.0000 5 -265.182752247 0.000000000 0.000002 2.117E-10 1 0.0000 6 -265.182752247 0.000000000 0.000000 2.503E-10 1 0.0000 7 -265.182752247 0.000000000 0.000000 1.145E-10 1 0.0000 8 -265.182752247 0.000000000 0.000000 9.360E-11 1 0.0000 9 -265.182752247 0.000000000 0.000000 1.994E-11 1 0.0000 10 -265.182752247 0.000000000 0.000000 2.418E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1827522469 AFTER 10 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 9.67 , TOTAL = 7203.6 SECONDS ( 120.1 MIN) WALL CLOCK TIME: STEP = 19.11 , TOTAL = 13656.0 SECONDS ( 227.6 MIN) CPU UTILIZATION: STEP = 50.61%, TOTAL = 52.75% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.14 , TOTAL = 7203.7 SECONDS ( 120.1 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 13656.3 SECONDS ( 227.6 MIN) CPU UTILIZATION: STEP = 48.66%, TOTAL = 52.75% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.16 , TOTAL = 7203.9 SECONDS ( 120.1 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 13656.6 SECONDS ( 227.6 MIN) CPU UTILIZATION: STEP = 55.54%, TOTAL = 52.75% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.182813913 -265.182813913 0.000067 2.085E-08 1 0.0000 2 -265.182813938 -0.000000025 0.000023 3.734E-09 1 0.0000 3 -265.182813943 -0.000000005 0.000007 2.256E-09 1 0.0000 4 -265.182813944 -0.000000001 0.000005 7.167E-10 1 0.0000 5 -265.182813944 0.000000000 0.000002 2.740E-10 1 0.0000 6 -265.182813944 0.000000000 0.000000 3.530E-10 1 0.0000 7 -265.182813944 0.000000000 0.000000 1.506E-10 1 0.0000 8 -265.182813944 0.000000000 0.000000 1.219E-10 1 0.0000 9 -265.182813944 0.000000000 0.000000 2.040E-11 1 0.0000 10 -265.182813944 0.000000000 0.000000 2.661E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1828139440 AFTER 10 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 9.83 , TOTAL = 7213.7 SECONDS ( 120.2 MIN) WALL CLOCK TIME: STEP = 25.24 , TOTAL = 13681.8 SECONDS ( 228.0 MIN) CPU UTILIZATION: STEP = 38.95%, TOTAL = 52.72% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.16 , TOTAL = 7213.9 SECONDS ( 120.2 MIN) WALL CLOCK TIME: STEP = 0.33 , TOTAL = 13682.1 SECONDS ( 228.0 MIN) CPU UTILIZATION: STEP = 49.00%, TOTAL = 52.72% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.15 , TOTAL = 7214.0 SECONDS ( 120.2 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 13682.4 SECONDS ( 228.0 MIN) CPU UTILIZATION: STEP = 52.07%, TOTAL = 52.72% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.182629106 -265.182629106 0.000106 4.991E-08 1 0.0000 2 -265.182629168 -0.000000062 0.000039 1.012E-08 1 0.0000 3 -265.182629181 -0.000000012 0.000011 6.396E-09 1 0.0000 4 -265.182629183 -0.000000002 0.000008 2.039E-09 1 0.0000 5 -265.182629183 0.000000000 0.000003 7.190E-10 1 0.0000 6 -265.182629183 0.000000000 0.000001 9.019E-10 1 0.0000 7 -265.182629183 0.000000000 0.000000 4.471E-10 1 0.0000 8 -265.182629183 0.000000000 0.000000 3.282E-10 1 0.0000 9 -265.182629183 0.000000000 0.000000 6.149E-11 1 0.0000 10 -265.182629183 0.000000000 0.000000 6.530E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1826291832 AFTER 10 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 12.98 , TOTAL = 7227.0 SECONDS ( 120.5 MIN) WALL CLOCK TIME: STEP = 20.35 , TOTAL = 13702.8 SECONDS ( 228.4 MIN) CPU UTILIZATION: STEP = 63.78%, TOTAL = 52.74% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.29 , TOTAL = 7227.3 SECONDS ( 120.5 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 13703.0 SECONDS ( 228.4 MIN) CPU UTILIZATION: STEP = 101.21%, TOTAL = 52.74% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.34 , TOTAL = 7227.6 SECONDS ( 120.5 MIN) WALL CLOCK TIME: STEP = 0.34 , TOTAL = 13703.4 SECONDS ( 228.4 MIN) CPU UTILIZATION: STEP = 100.56%, TOTAL = 52.74% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.182567763 -265.182567763 0.000028 6.130E-09 1 0.0000 2 -265.182567769 -0.000000006 0.000009 8.335E-10 1 0.0000 3 -265.182567769 -0.000000001 0.000002 2.716E-10 1 0.0000 4 -265.182567769 0.000000000 0.000002 6.653E-11 1 0.0000 5 -265.182567770 0.000000000 0.000001 2.148E-11 1 0.0000 6 -265.182567770 0.000000000 0.000000 2.322E-11 1 0.0000 7 -265.182567770 0.000000000 0.000000 9.479E-12 1 0.0000 8 -265.182567770 0.000000000 0.000000 6.513E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1825677695 AFTER 8 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 8.08 , TOTAL = 7235.7 SECONDS ( 120.6 MIN) WALL CLOCK TIME: STEP = 15.77 , TOTAL = 13719.1 SECONDS ( 228.7 MIN) CPU UTILIZATION: STEP = 51.24%, TOTAL = 52.74% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.15 , TOTAL = 7235.9 SECONDS ( 120.6 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 13719.4 SECONDS ( 228.7 MIN) CPU UTILIZATION: STEP = 51.97%, TOTAL = 52.74% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.14 , TOTAL = 7236.0 SECONDS ( 120.6 MIN) WALL CLOCK TIME: STEP = 0.27 , TOTAL = 13719.7 SECONDS ( 228.7 MIN) CPU UTILIZATION: STEP = 51.26%, TOTAL = 52.74% Norm(a2) = 0.1859848144 Norm(b2) = 0.2043386091 Norm(a1) = 0.1857060867 Norm(b1) = 0.1989629127 Alpha(a2,b2) = 0.4138893113 Alpha(a1,b1) = 0.3349604027 Alpha(a1,a2) = 0.9981677277 Alpha(b1,b2) = 0.9853911491 Alpha(a1,b2) = 0.3918278992 Alpha(a2,b1) = 0.3518799783 Lambda 1 = -0.0685732075 Lambda 2 = 0.9345252444 Lambda sc = 0.0056815909 Lambda = 0.0056815909 DELTA ENERGY IS 0.000603993323 NSERCH=117 ENERGY= -265.2647148 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 HYDROGEN 1.0 0.0044803 0.0095358 0.0000000 2 OXYGEN 8.0 0.0796575 0.0566138 0.0000000 3 CARBON 6.0 -0.0662056 0.0353130 0.0000000 4 CARBON 6.0 0.0651835 -0.0268221 0.0000000 5 CARBON 6.0 -0.0055254 -0.0434319 0.0000000 6 OXYGEN 8.0 -0.0144928 -0.0396712 0.0000000 7 HYDROGEN 1.0 -0.0018105 -0.0203184 0.0000000 8 HYDROGEN 1.0 -0.0355469 0.0261366 0.0000000 9 HYDROGEN 1.0 -0.0257399 0.0026444 0.0000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 SYM.CRD. 2.2408550 0.0184570 2 SYM.CRD. -0.1820253 0.0020453 3 SYM.CRD. 0.1618304 -0.0000186 4 SYM.CRD. -0.3904332 0.1041238 5 SYM.CRD. -3.4453057 -0.0068300 6 SYM.CRD. -1.4718081 0.0649609 7 SYM.CRD. 0.0000000 0.0000000 8 SYM.CRD. 0.0000000 0.0000000 9 SYM.CRD. -0.6527140 -0.0898912 10 SYM.CRD. 0.3515165 -0.0180431 11 SYM.CRD. 0.0000000 0.0000000 12 SYM.CRD. -0.7810577 -0.0004599 13 SYM.CRD. -0.0868154 0.0323489 14 SYM.CRD. 0.3192115 -0.0036470 15 SYM.CRD. -0.0115101 0.0367940 16 SYM.CRD. -0.1653543 -0.0339381 17 SYM.CRD. 0.0609051 0.0209654 18 SYM.CRD. 0.0000000 0.0000000 19 SYM.CRD. 0.7564562 0.0154094 20 SYM.CRD. 0.0000000 0.0000000 21 SYM.CRD. 0.0000000 0.0000000 MAXIMUM GRADIENT = 0.1041238 RMS GRADIENT = 0.0365811 HESSIAN UPDATED USING THE BFGS FORMULA RADIUS OF STEP TAKEN= 0.09436 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00042080 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000009 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000006 THE ROOT MEAN SQUARE ERROR IN ITERATION 5 IS 0.00000005 THE ROOT MEAN SQUARE ERROR IN ITERATION 6 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 7 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 8 IS 0.00000004 THE ROOT MEAN SQUARE ERROR IN ITERATION 9 IS 0.00000004 THE ROOT MEAN SQUARE ERROR IN ITERATION 10 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 11 IS 0.00000005 THE ROOT MEAN SQUARE ERROR IN ITERATION 12 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 13 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.01272138 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.23479004 TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.25 , TOTAL = 7236.3 SECONDS ( 120.6 MIN) WALL CLOCK TIME: STEP = 0.50 , TOTAL = 13720.2 SECONDS ( 228.7 MIN) CPU UTILIZATION: STEP = 49.87%, TOTAL = 52.74% NSERCH= 118 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -1.5423563962 0.7597951714 0.0000000000 OXYGEN 8.0 0.2308190735 -0.5254620320 0.0000000000 CARBON 6.0 0.8949704597 -1.6814513794 0.0000000000 CARBON 6.0 0.3026812613 -2.8754455381 0.0000000000 CARBON 6.0 -1.2434664657 -1.1472697070 0.0000000000 OXYGEN 8.0 -2.0097614063 -0.0826285357 0.0000000000 HYDROGEN 1.0 1.9680163164 -1.5746681551 0.0000000000 HYDROGEN 1.0 -2.0769109410 -1.8563509965 0.0000000000 HYDROGEN 1.0 0.1649228628 -3.9243896499 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -1.5423563962 0.7597951714 0.0000000000 OXYGEN 8.0 0.2308190735 -0.5254620320 0.0000000000 CARBON 6.0 0.8949704597 -1.6814513794 0.0000000000 CARBON 6.0 0.3026812613 -2.8754455381 0.0000000000 CARBON 6.0 -1.2434664657 -1.1472697070 0.0000000000 OXYGEN 8.0 -2.0097614063 -0.0826285357 0.0000000000 HYDROGEN 1.0 1.9680163164 -1.5746681551 0.0000000000 HYDROGEN 1.0 -2.0769109410 -1.8563509965 0.0000000000 HYDROGEN 1.0 0.1649228628 -3.9243896499 0.0000000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 1 2 4.1384729 2.1899857 2 STRETCH 1 6 1.8205675 0.9634029 3 STRETCH 2 3 2.5193729 1.3331948 4 STRETCH 3 4 2.5186783 1.3328273 5 STRETCH 3 7 2.0377784 1.0783460 6 STRETCH 4 5 4.3820315 2.3188714 7 STRETCH 4 9 1.9992382 1.0579514 8 STRETCH 5 6 2.4788342 1.3117426 9 STRETCH 5 8 2.0678697 1.0942696 10 BEND 1 2 3 2.7194770 155.8145537 11 BEND 1 6 5 2.0111755 115.2318707 12 BEND 2 1 6 1.4501439 83.0871239 13 BEND 2 3 4 2.1596229 123.7372754 14 BEND 2 3 7 1.9930903 114.1956615 15 BEND 3 4 5 1.1903510 68.2020888 16 BEND 3 4 9 2.8116876 161.0978329 17 BEND 4 3 7 2.1304722 122.0670630 18 BEND 4 5 6 3.0356003 173.9270875 19 BEND 4 5 8 1.5957100 91.4274475 20 BEND 5 4 9 2.2811467 130.7000783 21 BEND 6 5 8 1.6518750 94.6454650 22 TORSION 1 2 3 4 0.0000000 0.0000000 23 TORSION 1 6 5 4 0.0000000 0.0000000 24 TORSION 2 1 6 5 0.0000000 0.0000000 25 TORSION 2 3 4 5 0.0000000 0.0000000 26 TORSION 3 2 1 6 0.0000000 0.0000000 27 TORSION 3 4 5 6 0.0000000 0.0000000 28 TORSION 7 3 4 9 0.0000000 0.0000000 29 TORSION 8 5 4 9 0.0000000 0.0000000 30 PLA.BEND 1 2 3 7 0.0000000 0.0000000 31 PLA.BEND 1 6 5 8 0.0000000 0.0000000 32 PLA.BEND 2 3 4 9 0.0000000 0.0000000 33 PLA.BEND 3 4 5 8 0.0000000 0.0000000 34 PLA.BEND 5 4 3 7 0.0000000 0.0000000 35 PLA.BEND 6 5 4 9 0.0000000 0.0000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ HYDROGEN OXYGEN CARBON CARBON 1 HYDROGEN 0.0000000 2.1899857 * 3.4496735 4.0766578 2 OXYGEN 2.1899857 * 0.0000000 1.3331948 * 2.3510820 * 3 CARBON 3.4496735 1.3331948 * 0.0000000 1.3328273 * 4 CARBON 4.0766578 2.3510820 * 1.3328273 * 0.0000000 5 CARBON 1.9303450 * 1.6000508 * 2.2041467 * 2.3188714 * 6 OXYGEN 0.9634029 * 2.2839226 * 3.3156751 3.6259093 7 HYDROGEN 4.2157367 2.0294550 * 1.0783460 * 2.1131405 * 8 HYDROGEN 2.6702002 * 2.6639976 * 2.9770235 * 2.5886314 * 9 HYDROGEN 4.9856183 3.3995663 2.3587585 * 1.0579514 * CARBON OXYGEN HYDROGEN HYDROGEN 1 HYDROGEN 1.9303450 * 0.9634029 * 4.2157367 2.6702002 * 2 OXYGEN 1.6000508 * 2.2839226 * 2.0294550 * 2.6639976 * 3 CARBON 2.2041467 * 3.3156751 1.0783460 * 2.9770235 * 4 CARBON 2.3188714 * 3.6259093 2.1131405 * 2.5886314 * 5 CARBON 0.0000000 1.3117426 * 3.2397980 1.0942696 * 6 OXYGEN 1.3117426 * 0.0000000 4.2483994 1.7749931 * 7 HYDROGEN 3.2397980 4.2483994 0.0000000 4.0547234 8 HYDROGEN 1.0942696 * 1.7749931 * 4.0547234 0.0000000 9 HYDROGEN 3.1138330 4.4145645 2.9618131 * 3.0500168 HYDROGEN 1 HYDROGEN 4.9856183 2 OXYGEN 3.3995663 3 CARBON 2.3587585 * 4 CARBON 1.0579514 * 5 CARBON 3.1138330 6 OXYGEN 4.4145645 7 HYDROGEN 2.9618131 * 8 HYDROGEN 3.0500168 9 HYDROGEN 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.11 , TOTAL = 7236.4 SECONDS ( 120.6 MIN) WALL CLOCK TIME: STEP = 0.21 , TOTAL = 13720.4 SECONDS ( 228.7 MIN) CPU UTILIZATION: STEP = 52.76%, TOTAL = 52.74% CONDITION NUMBER OF OVERLAP MATRIX IS: 3.17518977E+00 ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.24 , TOTAL = 7236.6 SECONDS ( 120.6 MIN) WALL CLOCK TIME: STEP = 0.49 , TOTAL = 13720.9 SECONDS ( 228.7 MIN) CPU UTILIZATION: STEP = 48.67%, TOTAL = 52.74% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.183074677 -265.183074677 0.009405 2.541E-04 1 0.0000 2 -265.183806178 -0.000731501 0.004492 1.717E-04 1 0.0000 3 -265.183939145 -0.000132967 0.001528 5.692E-05 1 0.0000 4 -265.183955222 -0.000016076 0.000902 6.229E-05 1 0.0000 5 -265.183960866 -0.000005644 0.000230 1.730E-05 1 0.0000 6 -265.183961517 -0.000000651 0.000118 1.528E-05 1 0.0000 7 -265.183961677 -0.000000160 0.000063 9.548E-06 1 0.0000 8 -265.183961729 -0.000000052 0.000021 4.784E-06 1 0.0000 9 -265.183961746 -0.000000017 0.000017 1.271E-06 1 0.0000 10 -265.183961751 -0.000000005 0.000010 1.391E-07 1 0.0000 11 -265.183961752 -0.000000001 0.000003 2.729E-09 1 0.0000 12 -265.183961753 0.000000000 0.000001 2.307E-10 1 0.0000 13 -265.183961753 0.000000000 0.000000 5.946E-11 1 0.0000 14 -265.183961753 0.000000000 0.000000 1.442E-11 1 0.0000 15 -265.183961753 0.000000000 0.000000 3.244E-12 1 0.0000 16 -265.183961753 0.000000000 0.000000 8.124E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1839617526 AFTER 16 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 18.11 , TOTAL = 7254.7 SECONDS ( 120.9 MIN) WALL CLOCK TIME: STEP = 37.93 , TOTAL = 13758.8 SECONDS ( 229.3 MIN) CPU UTILIZATION: STEP = 47.75%, TOTAL = 52.73% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.15 , TOTAL = 7254.9 SECONDS ( 120.9 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 13759.1 SECONDS ( 229.3 MIN) CPU UTILIZATION: STEP = 51.99%, TOTAL = 52.73% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.16 , TOTAL = 7255.0 SECONDS ( 120.9 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 13759.4 SECONDS ( 229.3 MIN) CPU UTILIZATION: STEP = 55.53%, TOTAL = 52.73% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.184023249 -265.184023249 0.000063 2.017E-08 1 0.0000 2 -265.184023273 -0.000000024 0.000024 3.490E-09 1 0.0000 3 -265.184023277 -0.000000005 0.000007 1.786E-09 1 0.0000 4 -265.184023278 -0.000000001 0.000004 6.243E-10 1 0.0000 5 -265.184023278 0.000000000 0.000002 1.986E-10 1 0.0000 6 -265.184023278 0.000000000 0.000000 2.320E-10 1 0.0000 7 -265.184023278 0.000000000 0.000000 1.267E-10 1 0.0000 8 -265.184023278 0.000000000 0.000000 9.763E-11 1 0.0000 9 -265.184023278 0.000000000 0.000000 2.741E-11 1 0.0000 10 -265.184023278 0.000000000 0.000000 2.758E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1840232780 AFTER 10 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 8.90 , TOTAL = 7263.9 SECONDS ( 121.1 MIN) WALL CLOCK TIME: STEP = 19.28 , TOTAL = 13778.7 SECONDS ( 229.6 MIN) CPU UTILIZATION: STEP = 46.17%, TOTAL = 52.72% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.33 , TOTAL = 7264.3 SECONDS ( 121.1 MIN) WALL CLOCK TIME: STEP = 0.33 , TOTAL = 13779.0 SECONDS ( 229.7 MIN) CPU UTILIZATION: STEP = 100.10%, TOTAL = 52.72% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.31 , TOTAL = 7264.6 SECONDS ( 121.1 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 13779.3 SECONDS ( 229.7 MIN) CPU UTILIZATION: STEP = 107.58%, TOTAL = 52.72% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.184084741 -265.184084741 0.000064 2.076E-08 1 0.0000 2 -265.184084766 -0.000000025 0.000024 3.554E-09 1 0.0000 3 -265.184084771 -0.000000005 0.000007 1.912E-09 1 0.0000 4 -265.184084771 -0.000000001 0.000005 6.897E-10 1 0.0000 5 -265.184084771 0.000000000 0.000002 2.379E-10 1 0.0000 6 -265.184084771 0.000000000 0.000000 2.979E-10 1 0.0000 7 -265.184084771 0.000000000 0.000000 1.553E-10 1 0.0000 8 -265.184084771 0.000000000 0.000000 1.224E-10 1 0.0000 9 -265.184084771 0.000000000 0.000000 2.789E-11 1 0.0000 10 -265.184084771 0.000000000 0.000000 2.789E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1840847714 AFTER 10 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 10.34 , TOTAL = 7274.9 SECONDS ( 121.2 MIN) WALL CLOCK TIME: STEP = 19.85 , TOTAL = 13799.2 SECONDS ( 230.0 MIN) CPU UTILIZATION: STEP = 52.09%, TOTAL = 52.72% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.08 , TOTAL = 7275.0 SECONDS ( 121.2 MIN) WALL CLOCK TIME: STEP = 0.30 , TOTAL = 13799.5 SECONDS ( 230.0 MIN) CPU UTILIZATION: STEP = 26.36%, TOTAL = 52.72% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.08 , TOTAL = 7275.1 SECONDS ( 121.3 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 13799.8 SECONDS ( 230.0 MIN) CPU UTILIZATION: STEP = 27.67%, TOTAL = 52.72% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.183900647 -265.183900647 0.000100 4.859E-08 1 0.0000 2 -265.183900707 -0.000000061 0.000038 9.524E-09 1 0.0000 3 -265.183900719 -0.000000012 0.000011 5.502E-09 1 0.0000 4 -265.183900721 -0.000000002 0.000007 1.875E-09 1 0.0000 5 -265.183900721 0.000000000 0.000003 6.205E-10 1 0.0000 6 -265.183900721 0.000000000 0.000001 7.613E-10 1 0.0000 7 -265.183900721 0.000000000 0.000000 4.257E-10 1 0.0000 8 -265.183900721 0.000000000 0.000000 3.273E-10 1 0.0000 9 -265.183900721 0.000000000 0.000000 7.639E-11 1 0.0000 10 -265.183900721 0.000000000 0.000000 6.528E-12 1 0.0000 11 -265.183900721 0.000000000 0.000000 3.073E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1839007214 AFTER 11 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 13.08 , TOTAL = 7288.1 SECONDS ( 121.5 MIN) WALL CLOCK TIME: STEP = 22.62 , TOTAL = 13822.4 SECONDS ( 230.4 MIN) CPU UTILIZATION: STEP = 57.82%, TOTAL = 52.73% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.30 , TOTAL = 7288.4 SECONDS ( 121.5 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 13822.7 SECONDS ( 230.4 MIN) CPU UTILIZATION: STEP = 103.23%, TOTAL = 52.73% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.32 , TOTAL = 7288.8 SECONDS ( 121.5 MIN) WALL CLOCK TIME: STEP = 0.32 , TOTAL = 13823.0 SECONDS ( 230.4 MIN) CPU UTILIZATION: STEP = 100.27%, TOTAL = 52.73% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.183839606 -265.183839606 0.000029 6.226E-09 1 0.0000 2 -265.183839612 -0.000000006 0.000009 7.900E-10 1 0.0000 3 -265.183839613 -0.000000001 0.000003 2.452E-10 1 0.0000 4 -265.183839613 0.000000000 0.000002 7.466E-11 1 0.0000 5 -265.183839613 0.000000000 0.000001 2.482E-11 1 0.0000 6 -265.183839613 0.000000000 0.000000 2.603E-11 1 0.0000 7 -265.183839613 0.000000000 0.000000 1.527E-11 1 0.0000 8 -265.183839613 0.000000000 0.000000 8.201E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1838396128 AFTER 8 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 8.46 , TOTAL = 7297.2 SECONDS ( 121.6 MIN) WALL CLOCK TIME: STEP = 17.67 , TOTAL = 13840.7 SECONDS ( 230.7 MIN) CPU UTILIZATION: STEP = 47.87%, TOTAL = 52.72% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.14 , TOTAL = 7297.4 SECONDS ( 121.6 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 13840.9 SECONDS ( 230.7 MIN) CPU UTILIZATION: STEP = 48.67%, TOTAL = 52.72% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.17 , TOTAL = 7297.5 SECONDS ( 121.6 MIN) WALL CLOCK TIME: STEP = 0.31 , TOTAL = 13841.3 SECONDS ( 230.7 MIN) CPU UTILIZATION: STEP = 55.17%, TOTAL = 52.72% Norm(a2) = 0.2042595663 Norm(b2) = 0.2072044783 Norm(a1) = 0.1859848144 Norm(b1) = 0.2043386091 Alpha(a2,b2) = 0.4131249440 Alpha(a1,b1) = 0.4138893113 Alpha(a1,a2) = 0.9920715433 Alpha(b1,b2) = 0.9974487085 Alpha(a1,b2) = 0.3892711608 Alpha(a2,b1) = 0.4300501829 Lambda 1 = 0.0005640462 Lambda 2 = 0.4687308939 Lambda sc = 0.3753982850 Lambda = 0.0005640462 DELTA ENERGY IS 0.000733887840 NSERCH=118 ENERGY= -265.2656510 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 HYDROGEN 1.0 0.0020335 0.0108579 0.0000000 2 OXYGEN 8.0 0.0872541 0.0618294 0.0000000 3 CARBON 6.0 -0.0678969 0.0448496 0.0000000 4 CARBON 6.0 0.0565843 -0.0330995 0.0000000 5 CARBON 6.0 -0.0062798 -0.0522568 0.0000000 6 OXYGEN 8.0 -0.0083824 -0.0403059 0.0000000 7 HYDROGEN 1.0 -0.0024553 -0.0203040 0.0000000 8 HYDROGEN 1.0 -0.0362386 0.0247806 0.0000000 9 HYDROGEN 1.0 -0.0246189 0.0036487 0.0000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 SYM.CRD. 2.2329862 0.0194233 2 SYM.CRD. -0.2084842 -0.0028814 3 SYM.CRD. 0.1481655 -0.0027838 4 SYM.CRD. -0.3974739 0.1188743 5 SYM.CRD. -3.4588386 -0.0064800 6 SYM.CRD. -1.4727267 0.0683062 7 SYM.CRD. 0.0000000 0.0000000 8 SYM.CRD. 0.0000000 0.0000000 9 SYM.CRD. -0.6578298 -0.0964781 10 SYM.CRD. 0.3681025 -0.0175296 11 SYM.CRD. 0.0000000 0.0000000 12 SYM.CRD. -0.7977242 0.0074389 13 SYM.CRD. -0.0942683 0.0362828 14 SYM.CRD. 0.3320680 0.0033518 15 SYM.CRD. -0.0113078 0.0406331 16 SYM.CRD. -0.1707354 -0.0334849 17 SYM.CRD. 0.0613735 0.0172770 18 SYM.CRD. 0.0000000 0.0000000 19 SYM.CRD. 0.7784087 0.0135444 20 SYM.CRD. 0.0000000 0.0000000 21 SYM.CRD. 0.0000000 0.0000000 MAXIMUM GRADIENT = 0.1188743 RMS GRADIENT = 0.0399313 HESSIAN UPDATED USING THE BFGS FORMULA RADIUS OF STEP TAKEN= 0.09978 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00043947 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000007 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000004 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 5 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 6 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 7 IS 0.00000004 THE ROOT MEAN SQUARE ERROR IN ITERATION 8 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 9 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 10 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 11 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 12 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.01283427 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.20345111 TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.23 , TOTAL = 7297.8 SECONDS ( 121.6 MIN) WALL CLOCK TIME: STEP = 0.48 , TOTAL = 13841.7 SECONDS ( 230.7 MIN) CPU UTILIZATION: STEP = 47.87%, TOTAL = 52.72% NSERCH= 119 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -1.5067776206 0.7458424494 0.0000000000 OXYGEN 8.0 0.2326216303 -0.5317987388 0.0000000000 CARBON 6.0 0.9012314129 -1.6791926024 0.0000000000 CARBON 6.0 0.3034303211 -2.8658877912 0.0000000000 CARBON 6.0 -1.2605727046 -1.1571736079 0.0000000000 OXYGEN 8.0 -2.0066651647 -0.0773805682 0.0000000000 HYDROGEN 1.0 1.9761094276 -1.5798440069 0.0000000000 HYDROGEN 1.0 -2.1142516945 -1.8462238636 0.0000000000 HYDROGEN 1.0 0.2010583005 -3.9208824049 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -1.5067776206 0.7458424494 0.0000000000 OXYGEN 8.0 0.2326216303 -0.5317987388 0.0000000000 CARBON 6.0 0.9012314129 -1.6791926024 0.0000000000 CARBON 6.0 0.3034303211 -2.8658877912 0.0000000000 CARBON 6.0 -1.2605727046 -1.1571736079 0.0000000000 OXYGEN 8.0 -2.0066651647 -0.0773805682 0.0000000000 HYDROGEN 1.0 1.9761094276 -1.5798440069 0.0000000000 HYDROGEN 1.0 -2.1142516945 -1.8462238636 0.0000000000 HYDROGEN 1.0 0.2010583005 -3.9208824049 0.0000000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 1 2 4.0784283 2.1582115 2 STRETCH 1 6 1.8200168 0.9631115 3 STRETCH 2 3 2.5095331 1.3279878 4 STRETCH 3 4 2.5109983 1.3287632 5 STRETCH 3 7 2.0398827 1.0794595 6 STRETCH 4 5 4.3774023 2.3164217 7 STRETCH 4 9 2.0030148 1.0599498 8 STRETCH 5 6 2.4802299 1.3124812 9 STRETCH 5 8 2.0731578 1.0970679 10 BEND 1 2 3 2.7319400 156.5286309 11 BEND 1 6 5 1.9912401 114.0896534 12 BEND 2 1 6 1.4829900 84.9690686 13 BEND 2 3 4 2.1473303 123.0329622 14 BEND 2 3 7 2.0062474 114.9495081 15 BEND 3 4 5 1.2078549 69.2049880 16 BEND 3 4 9 2.7716800 158.8055664 17 BEND 4 3 7 2.1296076 122.0175298 18 BEND 4 5 6 3.0050154 172.1746969 19 BEND 4 5 8 1.6329180 93.5593103 20 BEND 5 4 9 2.3036504 131.9894457 21 BEND 6 5 8 1.6452519 94.2659928 22 TORSION 1 2 3 4 0.0000000 0.0000000 23 TORSION 1 6 5 4 0.0000000 0.0000000 24 TORSION 2 1 6 5 0.0000000 0.0000000 25 TORSION 2 3 4 5 0.0000000 0.0000000 26 TORSION 3 2 1 6 0.0000000 0.0000000 27 TORSION 3 4 5 6 0.0000000 0.0000000 28 TORSION 7 3 4 9 0.0000000 0.0000000 29 TORSION 8 5 4 9 0.0000000 0.0000000 30 PLA.BEND 1 2 3 7 0.0000000 0.0000000 31 PLA.BEND 1 6 5 8 0.0000000 0.0000000 32 PLA.BEND 2 3 4 9 0.0000000 0.0000000 33 PLA.BEND 3 4 5 8 0.0000000 0.0000000 34 PLA.BEND 5 4 3 7 0.0000000 0.0000000 35 PLA.BEND 6 5 4 9 0.0000000 0.0000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ HYDROGEN OXYGEN CARBON CARBON 1 HYDROGEN 0.0000000 2.1582115 * 3.4174995 4.0399812 2 OXYGEN 2.1582115 * 0.0000000 1.3279878 * 2.3351629 * 3 CARBON 3.4174995 1.3279878 * 0.0000000 1.3287632 * 4 CARBON 4.0399812 2.3351629 * 1.3287632 * 0.0000000 5 CARBON 1.9188765 * 1.6188647 * 2.2239381 * 2.3164217 * 6 OXYGEN 0.9631115 * 2.2849292 * 3.3198892 3.6210929 7 HYDROGEN 4.1879971 2.0342440 * 1.0794595 * 2.1099204 * 8 HYDROGEN 2.6622984 * 2.6898936 * 3.0201056 2.6239095 * 9 HYDROGEN 4.9694089 3.3892306 2.3484922 * 1.0599498 * CARBON OXYGEN HYDROGEN HYDROGEN 1 HYDROGEN 1.9188765 * 0.9631115 * 4.1879971 2.6622984 * 2 OXYGEN 1.6188647 * 2.2849292 * 2.0342440 * 2.6898936 * 3 CARBON 2.2239381 * 3.3198892 1.0794595 * 3.0201056 4 CARBON 2.3164217 * 3.6210929 2.1099204 * 2.6239095 * 5 CARBON 0.0000000 1.3124812 * 3.2641632 1.0970679 * 6 OXYGEN 1.3124812 * 0.0000000 4.2567464 1.7721121 * 7 HYDROGEN 3.2641632 4.2567464 0.0000000 4.0990258 8 HYDROGEN 1.0970679 * 1.7721121 * 4.0990258 0.0000000 9 HYDROGEN 3.1264119 4.4324428 2.9379019 * 3.1088372 HYDROGEN 1 HYDROGEN 4.9694089 2 OXYGEN 3.3892306 3 CARBON 2.3484922 * 4 CARBON 1.0599498 * 5 CARBON 3.1264119 6 OXYGEN 4.4324428 7 HYDROGEN 2.9379019 * 8 HYDROGEN 3.1088372 9 HYDROGEN 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.11 , TOTAL = 7297.9 SECONDS ( 121.6 MIN) WALL CLOCK TIME: STEP = 0.21 , TOTAL = 13841.9 SECONDS ( 230.7 MIN) CPU UTILIZATION: STEP = 52.75%, TOTAL = 52.72% CONDITION NUMBER OF OVERLAP MATRIX IS: 3.17168841E+00 ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.23 , TOTAL = 7298.1 SECONDS ( 121.6 MIN) WALL CLOCK TIME: STEP = 0.46 , TOTAL = 13842.4 SECONDS ( 230.7 MIN) CPU UTILIZATION: STEP = 49.69%, TOTAL = 52.72% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.182146072 -265.182146072 0.009836 2.411E-04 1 0.0000 2 -265.182852933 -0.000706861 0.004178 1.567E-04 1 0.0000 3 -265.182976522 -0.000123588 0.001442 4.989E-05 1 0.0000 4 -265.182990663 -0.000014142 0.000865 6.124E-05 1 0.0000 5 -265.182995644 -0.000004981 0.000263 1.518E-05 1 0.0000 6 -265.182996285 -0.000000640 0.000133 1.314E-05 1 0.0000 7 -265.182996445 -0.000000161 0.000064 7.496E-06 1 0.0000 8 -265.182996492 -0.000000047 0.000018 3.098E-06 1 0.0000 9 -265.182996506 -0.000000014 0.000015 1.131E-06 1 0.0000 10 -265.182996510 -0.000000004 0.000009 1.390E-07 1 0.0000 11 -265.182996511 -0.000000001 0.000003 5.647E-09 1 0.0000 12 -265.182996511 0.000000000 0.000001 2.332E-10 1 0.0000 13 -265.182996511 0.000000000 0.000000 5.723E-11 1 0.0000 14 -265.182996511 0.000000000 0.000000 1.276E-11 1 0.0000 15 -265.182996511 0.000000000 0.000000 2.926E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1829965109 AFTER 15 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 15.32 , TOTAL = 7313.4 SECONDS ( 121.9 MIN) WALL CLOCK TIME: STEP = 29.69 , TOTAL = 13872.1 SECONDS ( 231.2 MIN) CPU UTILIZATION: STEP = 51.60%, TOTAL = 52.72% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.15 , TOTAL = 7313.6 SECONDS ( 121.9 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 13872.4 SECONDS ( 231.2 MIN) CPU UTILIZATION: STEP = 51.65%, TOTAL = 52.72% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.20 , TOTAL = 7313.8 SECONDS ( 121.9 MIN) WALL CLOCK TIME: STEP = 0.38 , TOTAL = 13872.8 SECONDS ( 231.2 MIN) CPU UTILIZATION: STEP = 52.62%, TOTAL = 52.72% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.183058458 -265.183058458 0.000071 2.304E-08 1 0.0000 2 -265.183058485 -0.000000027 0.000025 3.878E-09 1 0.0000 3 -265.183058490 -0.000000005 0.000007 2.039E-09 1 0.0000 4 -265.183058491 -0.000000001 0.000005 9.756E-10 1 0.0000 5 -265.183058491 0.000000000 0.000002 3.062E-10 1 0.0000 6 -265.183058491 0.000000000 0.000000 2.640E-10 1 0.0000 7 -265.183058491 0.000000000 0.000000 2.354E-10 1 0.0000 8 -265.183058491 0.000000000 0.000000 9.261E-11 1 0.0000 9 -265.183058491 0.000000000 0.000000 3.799E-11 1 0.0000 10 -265.183058491 0.000000000 0.000000 2.326E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1830584913 AFTER 10 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 10.30 , TOTAL = 7324.1 SECONDS ( 122.1 MIN) WALL CLOCK TIME: STEP = 19.19 , TOTAL = 13892.0 SECONDS ( 231.5 MIN) CPU UTILIZATION: STEP = 53.66%, TOTAL = 52.72% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.27 , TOTAL = 7324.3 SECONDS ( 122.1 MIN) WALL CLOCK TIME: STEP = 0.28 , TOTAL = 13892.2 SECONDS ( 231.5 MIN) CPU UTILIZATION: STEP = 96.22%, TOTAL = 52.72% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.32 , TOTAL = 7324.7 SECONDS ( 122.1 MIN) WALL CLOCK TIME: STEP = 0.30 , TOTAL = 13892.5 SECONDS ( 231.5 MIN) CPU UTILIZATION: STEP = 107.71%, TOTAL = 52.72% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.183120412 -265.183120412 0.000071 2.314E-08 1 0.0000 2 -265.183120439 -0.000000027 0.000024 3.877E-09 1 0.0000 3 -265.183120445 -0.000000005 0.000007 2.071E-09 1 0.0000 4 -265.183120446 -0.000000001 0.000005 1.007E-09 1 0.0000 5 -265.183120446 0.000000000 0.000002 3.230E-10 1 0.0000 6 -265.183120446 0.000000000 0.000001 2.897E-10 1 0.0000 7 -265.183120446 0.000000000 0.000000 2.474E-10 1 0.0000 8 -265.183120446 0.000000000 0.000000 9.903E-11 1 0.0000 9 -265.183120446 0.000000000 0.000000 3.721E-11 1 0.0000 10 -265.183120446 0.000000000 0.000000 2.447E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1831204459 AFTER 10 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 11.35 , TOTAL = 7336.0 SECONDS ( 122.3 MIN) WALL CLOCK TIME: STEP = 22.48 , TOTAL = 13915.0 SECONDS ( 231.9 MIN) CPU UTILIZATION: STEP = 50.49%, TOTAL = 52.72% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.14 , TOTAL = 7336.2 SECONDS ( 122.3 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 13915.3 SECONDS ( 231.9 MIN) CPU UTILIZATION: STEP = 48.68%, TOTAL = 52.72% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.16 , TOTAL = 7336.3 SECONDS ( 122.3 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 13915.6 SECONDS ( 231.9 MIN) CPU UTILIZATION: STEP = 55.55%, TOTAL = 52.72% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.182935241 -265.182935241 0.000108 5.254E-08 1 0.0000 2 -265.182935305 -0.000000064 0.000039 1.012E-08 1 0.0000 3 -265.182935318 -0.000000013 0.000011 5.984E-09 1 0.0000 4 -265.182935321 -0.000000002 0.000008 2.444E-09 1 0.0000 5 -265.182935321 0.000000000 0.000004 7.415E-10 1 0.0000 6 -265.182935321 0.000000000 0.000001 7.938E-10 1 0.0000 7 -265.182935321 0.000000000 0.000000 5.706E-10 1 0.0000 8 -265.182935321 0.000000000 0.000000 2.933E-10 1 0.0000 9 -265.182935321 0.000000000 0.000000 8.422E-11 1 0.0000 10 -265.182935321 0.000000000 0.000000 6.551E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1829353209 AFTER 10 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 10.86 , TOTAL = 7347.2 SECONDS ( 122.5 MIN) WALL CLOCK TIME: STEP = 19.80 , TOTAL = 13935.4 SECONDS ( 232.3 MIN) CPU UTILIZATION: STEP = 54.86%, TOTAL = 52.72% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.35 , TOTAL = 7347.5 SECONDS ( 122.5 MIN) WALL CLOCK TIME: STEP = 0.35 , TOTAL = 13935.7 SECONDS ( 232.3 MIN) CPU UTILIZATION: STEP = 100.10%, TOTAL = 52.72% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.33 , TOTAL = 7347.9 SECONDS ( 122.5 MIN) WALL CLOCK TIME: STEP = 0.31 , TOTAL = 13936.1 SECONDS ( 232.3 MIN) CPU UTILIZATION: STEP = 105.39%, TOTAL = 52.73% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.182874048 -265.182874048 0.000034 7.006E-09 1 0.0000 2 -265.182874055 -0.000000007 0.000011 8.539E-10 1 0.0000 3 -265.182874056 -0.000000001 0.000004 2.663E-10 1 0.0000 4 -265.182874057 0.000000000 0.000002 1.303E-10 1 0.0000 5 -265.182874057 0.000000000 0.000001 8.783E-11 1 0.0000 6 -265.182874057 0.000000000 0.000000 4.366E-11 1 0.0000 7 -265.182874057 0.000000000 0.000000 1.461E-11 1 0.0000 8 -265.182874057 0.000000000 0.000000 1.278E-11 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1828740566 AFTER 8 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 8.49 , TOTAL = 7356.3 SECONDS ( 122.6 MIN) WALL CLOCK TIME: STEP = 16.17 , TOTAL = 13952.2 SECONDS ( 232.5 MIN) CPU UTILIZATION: STEP = 52.49%, TOTAL = 52.73% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.31 , TOTAL = 7356.7 SECONDS ( 122.6 MIN) WALL CLOCK TIME: STEP = 0.31 , TOTAL = 13952.5 SECONDS ( 232.5 MIN) CPU UTILIZATION: STEP = 98.57%, TOTAL = 52.73% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.32 , TOTAL = 7357.0 SECONDS ( 122.6 MIN) WALL CLOCK TIME: STEP = 0.32 , TOTAL = 13952.9 SECONDS ( 232.5 MIN) CPU UTILIZATION: STEP = 99.98%, TOTAL = 52.73% Norm(a2) = 0.2012588173 Norm(b2) = 0.1995541580 Norm(a1) = 0.2042595663 Norm(b1) = 0.2072044783 Alpha(a2,b2) = 0.3477064420 Alpha(a1,b1) = 0.4131249440 Alpha(a1,a2) = 0.9984622759 Alpha(b1,b2) = 0.9891388791 Alpha(a1,b2) = 0.3536198730 Alpha(a2,b1) = 0.4020416645 Lambda 1 = 0.0260022816 Lambda 2 = 1.6666272485 Lambda sc = 0.1569197802 Lambda = 0.0260022816 DELTA ENERGY IS 0.001120836981 NSERCH=119 ENERGY= -265.2650650 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 HYDROGEN 1.0 0.0042874 0.0093573 0.0000000 2 OXYGEN 8.0 0.0778580 0.0598025 0.0000000 3 CARBON 6.0 -0.0671080 0.0327250 0.0000000 4 CARBON 6.0 0.0649040 -0.0246107 0.0000000 5 CARBON 6.0 -0.0049376 -0.0434631 0.0000000 6 OXYGEN 8.0 -0.0114237 -0.0422645 0.0000000 7 HYDROGEN 1.0 -0.0014311 -0.0203326 0.0000000 8 HYDROGEN 1.0 -0.0363953 0.0265806 0.0000000 9 HYDROGEN 1.0 -0.0257537 0.0022054 0.0000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 SYM.CRD. 2.2411434 0.0181469 2 SYM.CRD. -0.1820253 0.0018084 3 SYM.CRD. 0.1597585 -0.0025153 4 SYM.CRD. -0.3900361 0.1049563 5 SYM.CRD. -3.4437943 -0.0068811 6 SYM.CRD. -1.4704720 0.0683898 7 SYM.CRD. 0.0000000 0.0000000 8 SYM.CRD. 0.0000000 0.0000000 9 SYM.CRD. -0.6499418 -0.0890401 10 SYM.CRD. 0.3500392 -0.0181672 11 SYM.CRD. 0.0000000 0.0000000 12 SYM.CRD. -0.7783370 0.0005971 13 SYM.CRD. -0.0874175 0.0315901 14 SYM.CRD. 0.3172128 -0.0038960 15 SYM.CRD. -0.0122182 0.0353654 16 SYM.CRD. -0.1647791 -0.0356322 17 SYM.CRD. 0.0595399 0.0210733 18 SYM.CRD. 0.0000000 0.0000000 19 SYM.CRD. 0.7554144 0.0147793 20 SYM.CRD. 0.0000000 0.0000000 21 SYM.CRD. 0.0000000 0.0000000 MAXIMUM GRADIENT = 0.1049563 RMS GRADIENT = 0.0368612 HESSIAN UPDATED USING THE BFGS FORMULA RADIUS OF STEP TAKEN= 0.10593 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00046186 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000007 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.01294128 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.18559806 TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.14 , TOTAL = 7357.1 SECONDS ( 122.6 MIN) WALL CLOCK TIME: STEP = 0.14 , TOTAL = 13953.0 SECONDS ( 232.6 MIN) CPU UTILIZATION: STEP = 100.99%, TOTAL = 52.73% NSERCH= 120 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -1.4697996146 0.7291828855 0.0000000000 OXYGEN 8.0 0.2332906750 -0.5381746366 0.0000000000 CARBON 6.0 0.9074625070 -1.6764813959 0.0000000000 CARBON 6.0 0.3032424828 -2.8557669529 0.0000000000 CARBON 6.0 -1.2770701897 -1.1673256352 0.0000000000 OXYGEN 8.0 -2.0022087983 -0.0727552473 0.0000000000 HYDROGEN 1.0 1.9834351876 -1.5842015841 0.0000000000 HYDROGEN 1.0 -2.1514693401 -1.8351513906 0.0000000000 HYDROGEN 1.0 0.2371049285 -3.9150653277 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -1.4697996146 0.7291828855 0.0000000000 OXYGEN 8.0 0.2332906750 -0.5381746366 0.0000000000 CARBON 6.0 0.9074625070 -1.6764813959 0.0000000000 CARBON 6.0 0.3032424828 -2.8557669529 0.0000000000 CARBON 6.0 -1.2770701897 -1.1673256352 0.0000000000 OXYGEN 8.0 -2.0022087983 -0.0727552473 0.0000000000 HYDROGEN 1.0 1.9834351876 -1.5842015841 0.0000000000 HYDROGEN 1.0 -2.1514693401 -1.8351513906 0.0000000000 HYDROGEN 1.0 0.2371049285 -3.9150653277 0.0000000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 1 2 4.0117025 2.1229017 2 STRETCH 1 6 1.8190164 0.9625821 3 STRETCH 2 3 2.5000510 1.3229701 4 STRETCH 3 4 2.5040091 1.3250646 5 STRETCH 3 7 2.0407578 1.0799226 6 STRETCH 4 5 4.3702226 2.3126224 7 STRETCH 4 9 2.0056815 1.0613610 8 STRETCH 5 6 2.4811680 1.3129777 9 STRETCH 5 8 2.0791839 1.1002568 10 BEND 1 2 3 2.7452518 157.2913396 11 BEND 1 6 5 1.9704024 112.8957403 12 BEND 2 1 6 1.5171356 86.9254641 13 BEND 2 3 4 2.1333974 122.2346665 14 BEND 2 3 7 2.0199494 115.7345731 15 BEND 3 4 5 1.2258183 70.2342125 16 BEND 3 4 9 2.7304595 156.4438031 17 BEND 4 3 7 2.1298386 122.0307605 18 BEND 4 5 6 2.9743653 170.4185771 19 BEND 4 5 8 1.6708814 95.7344542 20 BEND 5 4 9 2.3269076 133.3219844 21 BEND 6 5 8 1.6379386 93.8469687 22 TORSION 1 2 3 4 0.0000000 0.0000000 23 TORSION 1 6 5 4 0.0000000 0.0000000 24 TORSION 2 1 6 5 0.0000000 0.0000009 25 TORSION 2 3 4 5 0.0000000 0.0000000 26 TORSION 3 2 1 6 0.0000000 0.0000000 27 TORSION 3 4 5 6 0.0000000 0.0000000 28 TORSION 7 3 4 9 0.0000000 0.0000000 29 TORSION 8 5 4 9 0.0000000 0.0000000 30 PLA.BEND 1 2 3 7 0.0000000 0.0000000 31 PLA.BEND 1 6 5 8 0.0000000 0.0000000 32 PLA.BEND 2 3 4 9 0.0000000 0.0000000 33 PLA.BEND 3 4 5 8 0.0000000 0.0000000 34 PLA.BEND 5 4 3 7 0.0000000 0.0000000 35 PLA.BEND 6 5 4 9 0.0000000 0.0000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ HYDROGEN OXYGEN CARBON CARBON 1 HYDROGEN 0.0000000 2.1229017 * 3.3820993 3.9994429 2 OXYGEN 2.1229017 * 0.0000000 1.3229701 * 2.3186478 * 3 CARBON 3.3820993 1.3229701 * 0.0000000 1.3250646 * 4 CARBON 3.9994429 2.3186478 * 1.3250646 * 0.0000000 5 CARBON 1.9062763 * 1.6361604 * 2.2430833 * 2.3126224 * 6 OXYGEN 0.9625821 * 2.2834345 * 3.3223673 3.6138981 7 HYDROGEN 4.1565104 2.0389159 * 1.0799226 * 2.1071132 * 8 HYDROGEN 2.6533910 * 2.7146324 * 3.0630443 2.6584330 * 9 HYDROGEN 4.9479859 3.3768928 2.3368007 * 1.0613610 * CARBON OXYGEN HYDROGEN HYDROGEN 1 HYDROGEN 1.9062763 * 0.9625821 * 4.1565104 2.6533910 * 2 OXYGEN 1.6361604 * 2.2834345 * 2.0389159 * 2.7146324 * 3 CARBON 2.2430833 * 3.3223673 1.0799226 * 3.0630443 4 CARBON 2.3126224 * 3.6138981 2.1071132 * 2.6584330 * 5 CARBON 0.0000000 1.3129777 * 3.2870474 1.1002568 * 6 OXYGEN 1.3129777 * 0.0000000 4.2626081 1.7687054 * 7 HYDROGEN 3.2870474 4.2626081 0.0000000 4.1425127 8 HYDROGEN 1.1002568 * 1.7687054 * 4.1425127 0.0000000 9 HYDROGEN 3.1373237 4.4472320 2.9124895 * 3.1672273 HYDROGEN 1 HYDROGEN 4.9479859 2 OXYGEN 3.3768928 3 CARBON 2.3368007 * 4 CARBON 1.0613610 * 5 CARBON 3.1373237 6 OXYGEN 4.4472320 7 HYDROGEN 2.9124895 * 8 HYDROGEN 3.1672273 9 HYDROGEN 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.29 , TOTAL = 7357.4 SECONDS ( 122.6 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 13953.3 SECONDS ( 232.6 MIN) CPU UTILIZATION: STEP = 100.53%, TOTAL = 52.73% CONDITION NUMBER OF OVERLAP MATRIX IS: 3.16664678E+00 ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.54 , TOTAL = 7357.9 SECONDS ( 122.6 MIN) WALL CLOCK TIME: STEP = 0.54 , TOTAL = 13953.8 SECONDS ( 232.6 MIN) CPU UTILIZATION: STEP = 100.59%, TOTAL = 52.73% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.181386192 -265.181386192 0.009841 2.375E-04 1 0.0000 2 -265.182091382 -0.000705190 0.004100 1.536E-04 1 0.0000 3 -265.182215197 -0.000123815 0.001516 4.945E-05 1 0.0000 4 -265.182230230 -0.000015033 0.000883 6.782E-05 1 0.0000 5 -265.182235676 -0.000005446 0.000304 1.423E-05 1 0.0000 6 -265.182236418 -0.000000742 0.000154 1.018E-05 1 0.0000 7 -265.182236591 -0.000000173 0.000062 6.434E-06 1 0.0000 8 -265.182236637 -0.000000046 0.000019 1.966E-06 1 0.0000 9 -265.182236649 -0.000000012 0.000013 1.111E-06 1 0.0000 10 -265.182236653 -0.000000004 0.000008 1.427E-07 1 0.0000 11 -265.182236654 -0.000000001 0.000003 1.279E-08 1 0.0000 12 -265.182236654 0.000000000 0.000001 2.757E-10 1 0.0000 13 -265.182236654 0.000000000 0.000000 5.815E-11 1 0.0000 14 -265.182236654 0.000000000 0.000000 1.036E-11 1 0.0000 15 -265.182236654 0.000000000 0.000000 2.616E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1822366538 AFTER 15 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 14.79 , TOTAL = 7372.7 SECONDS ( 122.9 MIN) WALL CLOCK TIME: STEP = 28.74 , TOTAL = 13982.6 SECONDS ( 233.0 MIN) CPU UTILIZATION: STEP = 51.46%, TOTAL = 52.73% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.15 , TOTAL = 7372.9 SECONDS ( 122.9 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 13982.9 SECONDS ( 233.0 MIN) CPU UTILIZATION: STEP = 52.14%, TOTAL = 52.73% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.15 , TOTAL = 7373.0 SECONDS ( 122.9 MIN) WALL CLOCK TIME: STEP = 0.27 , TOTAL = 13983.1 SECONDS ( 233.1 MIN) CPU UTILIZATION: STEP = 55.13%, TOTAL = 52.73% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.182299278 -265.182299278 0.000076 2.463E-08 1 0.0000 2 -265.182299307 -0.000000028 0.000025 4.150E-09 1 0.0000 3 -265.182299313 -0.000000006 0.000008 2.310E-09 1 0.0000 4 -265.182299314 -0.000000001 0.000006 1.229E-09 1 0.0000 5 -265.182299314 0.000000000 0.000003 4.820E-10 1 0.0000 6 -265.182299314 0.000000000 0.000001 2.532E-10 1 0.0000 7 -265.182299314 0.000000000 0.000000 3.022E-10 1 0.0000 8 -265.182299314 0.000000000 0.000000 7.758E-11 1 0.0000 9 -265.182299314 0.000000000 0.000000 3.985E-11 1 0.0000 10 -265.182299314 0.000000000 0.000000 1.371E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1822993141 AFTER 10 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 9.20 , TOTAL = 7382.2 SECONDS ( 123.0 MIN) WALL CLOCK TIME: STEP = 19.21 , TOTAL = 14002.3 SECONDS ( 233.4 MIN) CPU UTILIZATION: STEP = 47.89%, TOTAL = 52.72% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.28 , TOTAL = 7382.5 SECONDS ( 123.0 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 14002.6 SECONDS ( 233.4 MIN) CPU UTILIZATION: STEP = 95.40%, TOTAL = 52.72% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.31 , TOTAL = 7382.8 SECONDS ( 123.0 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 14002.9 SECONDS ( 233.4 MIN) CPU UTILIZATION: STEP = 107.98%, TOTAL = 52.72% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.182361916 -265.182361916 0.000076 2.457E-08 1 0.0000 2 -265.182361945 -0.000000028 0.000024 4.134E-09 1 0.0000 3 -265.182361951 -0.000000006 0.000008 2.307E-09 1 0.0000 4 -265.182361952 -0.000000001 0.000006 1.238E-09 1 0.0000 5 -265.182361952 0.000000000 0.000003 4.872E-10 1 0.0000 6 -265.182361952 0.000000000 0.000001 2.596E-10 1 0.0000 7 -265.182361952 0.000000000 0.000000 3.056E-10 1 0.0000 8 -265.182361952 0.000000000 0.000000 7.793E-11 1 0.0000 9 -265.182361952 0.000000000 0.000000 3.939E-11 1 0.0000 10 -265.182361952 0.000000000 0.000000 1.352E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1823619517 AFTER 10 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 10.32 , TOTAL = 7393.1 SECONDS ( 123.2 MIN) WALL CLOCK TIME: STEP = 19.29 , TOTAL = 14022.2 SECONDS ( 233.7 MIN) CPU UTILIZATION: STEP = 53.50%, TOTAL = 52.72% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.15 , TOTAL = 7393.3 SECONDS ( 123.2 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 14022.5 SECONDS ( 233.7 MIN) CPU UTILIZATION: STEP = 52.15%, TOTAL = 52.72% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.18 , TOTAL = 7393.5 SECONDS ( 123.2 MIN) WALL CLOCK TIME: STEP = 0.35 , TOTAL = 14022.8 SECONDS ( 233.7 MIN) CPU UTILIZATION: STEP = 51.56%, TOTAL = 52.72% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.182175428 -265.182175428 0.000116 5.523E-08 1 0.0000 2 -265.182175494 -0.000000066 0.000039 1.067E-08 1 0.0000 3 -265.182175509 -0.000000014 0.000011 6.615E-09 1 0.0000 4 -265.182175511 -0.000000002 0.000009 2.891E-09 1 0.0000 5 -265.182175511 0.000000000 0.000004 9.328E-10 1 0.0000 6 -265.182175511 0.000000000 0.000001 8.278E-10 1 0.0000 7 -265.182175511 0.000000000 0.000000 6.853E-10 1 0.0000 8 -265.182175511 0.000000000 0.000000 2.455E-10 1 0.0000 9 -265.182175511 0.000000000 0.000000 7.787E-11 1 0.0000 10 -265.182175511 0.000000000 0.000000 5.140E-12 1 0.0000 11 -265.182175511 0.000000000 0.000000 3.419E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1821755113 AFTER 11 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 10.91 , TOTAL = 7404.4 SECONDS ( 123.4 MIN) WALL CLOCK TIME: STEP = 21.62 , TOTAL = 14044.5 SECONDS ( 234.1 MIN) CPU UTILIZATION: STEP = 50.46%, TOTAL = 52.72% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.30 , TOTAL = 7404.7 SECONDS ( 123.4 MIN) WALL CLOCK TIME: STEP = 0.31 , TOTAL = 14044.8 SECONDS ( 234.1 MIN) CPU UTILIZATION: STEP = 95.95%, TOTAL = 52.72% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.34 , TOTAL = 7405.0 SECONDS ( 123.4 MIN) WALL CLOCK TIME: STEP = 0.32 , TOTAL = 14045.1 SECONDS ( 234.1 MIN) CPU UTILIZATION: STEP = 106.21%, TOTAL = 52.72% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.182114287 -265.182114287 0.000037 7.453E-09 1 0.0000 2 -265.182114295 -0.000000008 0.000012 9.351E-10 1 0.0000 3 -265.182114296 -0.000000002 0.000005 3.159E-10 1 0.0000 4 -265.182114297 0.000000000 0.000002 2.081E-10 1 0.0000 5 -265.182114297 0.000000000 0.000001 1.330E-10 1 0.0000 6 -265.182114297 0.000000000 0.000000 5.088E-11 1 0.0000 7 -265.182114297 0.000000000 0.000000 2.943E-11 1 0.0000 8 -265.182114297 0.000000000 0.000000 1.459E-11 1 0.0000 9 -265.182114297 0.000000000 0.000000 6.090E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1821142966 AFTER 9 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 8.87 , TOTAL = 7413.9 SECONDS ( 123.6 MIN) WALL CLOCK TIME: STEP = 18.58 , TOTAL = 14063.7 SECONDS ( 234.4 MIN) CPU UTILIZATION: STEP = 47.75%, TOTAL = 52.72% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.09 , TOTAL = 7414.0 SECONDS ( 123.6 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 14064.0 SECONDS ( 234.4 MIN) CPU UTILIZATION: STEP = 31.29%, TOTAL = 52.72% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.13 , TOTAL = 7414.1 SECONDS ( 123.6 MIN) WALL CLOCK TIME: STEP = 0.32 , TOTAL = 14064.3 SECONDS ( 234.4 MIN) CPU UTILIZATION: STEP = 40.36%, TOTAL = 52.72% Norm(a2) = 0.1916171928 Norm(b2) = 0.1948449632 Norm(a1) = 0.2012588173 Norm(b1) = 0.1995541580 Alpha(a2,b2) = 0.3127806121 Alpha(a1,b1) = 0.3477064420 Alpha(a1,a2) = 0.9980512978 Alpha(b1,b2) = 0.9917618259 Alpha(a1,b2) = 0.3076941880 Alpha(a2,b1) = 0.3457843782 Lambda 1 = 0.0265645794 Lambda 2 = -0.3239220974 Lambda sc = 0.0000000000 Lambda = 0.0265645794 DELTA ENERGY IS 0.002087158535 NSERCH=120 ENERGY= -265.2646998 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 HYDROGEN 1.0 0.0061770 0.0071887 0.0000000 2 OXYGEN 8.0 0.0688061 0.0541003 0.0000000 3 CARBON 6.0 -0.0654389 0.0237014 0.0000000 4 CARBON 6.0 0.0726366 -0.0179689 0.0000000 5 CARBON 6.0 -0.0034483 -0.0343922 0.0000000 6 OXYGEN 8.0 -0.0154741 -0.0418076 0.0000000 7 HYDROGEN 1.0 -0.0007144 -0.0201729 0.0000000 8 HYDROGEN 1.0 -0.0362054 0.0280919 0.0000000 9 HYDROGEN 1.0 -0.0263386 0.0012592 0.0000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 SYM.CRD. 2.2493755 0.0177677 2 SYM.CRD. -0.1555665 0.0069546 3 SYM.CRD. 0.1714061 -0.0006999 4 SYM.CRD. -0.3823487 0.0895611 5 SYM.CRD. -3.4270728 -0.0062091 6 SYM.CRD. -1.4676559 0.0660759 7 SYM.CRD. 0.0000000 0.0000000 8 SYM.CRD. 0.0000000 0.0000000 9 SYM.CRD. -0.6407093 -0.0804905 10 SYM.CRD. 0.3305019 -0.0189253 11 SYM.CRD. 0.0000000 0.0000000 12 SYM.CRD. -0.7577615 -0.0070452 13 SYM.CRD. -0.0793893 0.0267044 14 SYM.CRD. 0.3011577 -0.0106643 15 SYM.CRD. -0.0141519 0.0313003 16 SYM.CRD. -0.1587012 -0.0359978 17 SYM.CRD. 0.0564409 0.0236407 18 SYM.CRD. 0.0000000 0.0000000 19 SYM.CRD. 0.7303260 0.0165268 20 SYM.CRD. 0.0000000 0.0000000 21 SYM.CRD. 0.0000000 0.0000000 MAXIMUM GRADIENT = 0.0895611 RMS GRADIENT = 0.0335313 HESSIAN UPDATED USING THE BFGS FORMULA RADIUS OF STEP TAKEN= 0.10595 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00045539 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000008 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 5 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 6 IS 0.00000004 THE ROOT MEAN SQUARE ERROR IN ITERATION 7 IS 0.00000004 THE ROOT MEAN SQUARE ERROR IN ITERATION 8 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 9 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 10 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 11 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 12 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 13 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 14 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 15 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 16 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 17 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 18 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 19 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 20 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 21 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 22 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 23 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 24 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 25 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 26 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.01294419 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.18566064 TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.31 , TOTAL = 7414.4 SECONDS ( 123.6 MIN) WALL CLOCK TIME: STEP = 0.96 , TOTAL = 14065.2 SECONDS ( 234.4 MIN) CPU UTILIZATION: STEP = 32.37%, TOTAL = 52.71% NSERCH= 121 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -1.5067787293 0.7458514690 0.0000000000 OXYGEN 8.0 0.2326085940 -0.5317982054 0.0000000000 CARBON 6.0 0.9012139145 -1.6791896923 0.0000000000 CARBON 6.0 0.3034373523 -2.8658955818 0.0000000000 CARBON 6.0 -1.2605628561 -1.1571690735 0.0000000000 OXYGEN 8.0 -2.0066529453 -0.0773821025 0.0000000000 HYDROGEN 1.0 1.9760999432 -1.5798269682 0.0000000000 HYDROGEN 1.0 -2.1142367336 -1.8462200724 0.0000000000 HYDROGEN 1.0 0.2010742649 -3.9208922476 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -1.5067787293 0.7458514690 0.0000000000 OXYGEN 8.0 0.2326085940 -0.5317982054 0.0000000000 CARBON 6.0 0.9012139145 -1.6791896923 0.0000000000 CARBON 6.0 0.3034373523 -2.8658955818 0.0000000000 CARBON 6.0 -1.2605628561 -1.1571690735 0.0000000000 OXYGEN 8.0 -2.0066529453 -0.0773821025 0.0000000000 HYDROGEN 1.0 1.9760999432 -1.5798269682 0.0000000000 HYDROGEN 1.0 -2.1142367336 -1.8462200724 0.0000000000 HYDROGEN 1.0 0.2010742649 -3.9208922476 0.0000000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 1 2 4.0784196 2.1582069 2 STRETCH 1 6 1.8200207 0.9631136 3 STRETCH 2 3 2.5095250 1.3279835 4 STRETCH 3 4 2.5109955 1.3287617 5 STRETCH 3 7 2.0399003 1.0794688 6 STRETCH 4 5 4.3774159 2.3164289 7 STRETCH 4 9 2.0030170 1.0599510 8 STRETCH 5 6 2.4802179 1.3124749 9 STRETCH 5 8 2.0731512 1.0970644 10 BEND 1 2 3 2.7319444 156.5288852 11 BEND 1 6 5 1.9912565 114.0905916 12 BEND 2 1 6 1.4829661 84.9676960 13 BEND 2 3 4 2.1473524 123.0342291 14 BEND 2 3 7 2.0062330 114.9486858 15 BEND 3 4 5 1.2078303 69.2035785 16 BEND 3 4 9 2.7716915 158.8062272 17 BEND 4 3 7 2.1295999 122.0170851 18 BEND 4 5 6 3.0050210 172.1750196 19 BEND 4 5 8 1.6329101 93.5588552 20 BEND 5 4 9 2.3036635 131.9901942 21 BEND 6 5 8 1.6452543 94.2661252 22 TORSION 1 2 3 4 0.0000000 0.0000009 23 TORSION 1 6 5 4 0.0000000 0.0000000 24 TORSION 2 1 6 5 0.0000000 0.0000000 25 TORSION 2 3 4 5 0.0000000 0.0000000 26 TORSION 3 2 1 6 0.0000000 0.0000015 27 TORSION 3 4 5 6 0.0000000 0.0000000 28 TORSION 7 3 4 9 0.0000000 0.0000000 29 TORSION 8 5 4 9 0.0000000 0.0000000 30 PLA.BEND 1 2 3 7 0.0000000 0.0000000 31 PLA.BEND 1 6 5 8 0.0000000 0.0000000 32 PLA.BEND 2 3 4 9 0.0000000 0.0000000 33 PLA.BEND 3 4 5 8 0.0000000 0.0000000 34 PLA.BEND 5 4 3 7 0.0000000 0.0000000 35 PLA.BEND 6 5 4 9 0.0000000 0.0000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ HYDROGEN OXYGEN CARBON CARBON 1 HYDROGEN 0.0000000 2.1582069 * 3.4174922 4.0399999 2 OXYGEN 2.1582069 * 0.0000000 1.3279835 * 2.3351718 * 3 CARBON 3.4174922 1.3279835 * 0.0000000 1.3287617 * 4 CARBON 4.0399999 2.3351718 * 1.3287617 * 0.0000000 5 CARBON 1.9188823 * 1.6188421 * 2.2239119 * 2.3164289 * 6 OXYGEN 0.9631136 * 2.2849040 * 3.3198610 3.6210944 7 HYDROGEN 4.1879857 2.0342385 * 1.0794688 * 2.1099224 * 8 HYDROGEN 2.6622998 * 2.6898676 * 3.0200731 2.6239067 * 9 HYDROGEN 4.9694324 3.3892407 2.3484944 * 1.0599510 * CARBON OXYGEN HYDROGEN HYDROGEN 1 HYDROGEN 1.9188823 * 0.9631136 * 4.1879857 2.6622998 * 2 OXYGEN 1.6188421 * 2.2849040 * 2.0342385 * 2.6898676 * 3 CARBON 2.2239119 * 3.3198610 1.0794688 * 3.0200731 4 CARBON 2.3164289 * 3.6210944 2.1099224 * 2.6239067 * 5 CARBON 0.0000000 1.3124749 * 3.2641424 1.0970644 * 6 OXYGEN 1.3124749 * 0.0000000 4.2567195 1.7721067 * 7 HYDROGEN 3.2641424 4.2567195 0.0000000 4.0990022 8 HYDROGEN 1.0970644 * 1.7721067 * 4.0990022 0.0000000 9 HYDROGEN 3.1264275 4.4324519 2.9379079 * 3.1088470 HYDROGEN 1 HYDROGEN 4.9694324 2 OXYGEN 3.3892407 3 CARBON 2.3484944 * 4 CARBON 1.0599510 * 5 CARBON 3.1264275 6 OXYGEN 4.4324519 7 HYDROGEN 2.9379079 * 8 HYDROGEN 3.1088470 9 HYDROGEN 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.08 , TOTAL = 7414.5 SECONDS ( 123.6 MIN) WALL CLOCK TIME: STEP = 0.21 , TOTAL = 14065.5 SECONDS ( 234.4 MIN) CPU UTILIZATION: STEP = 38.22%, TOTAL = 52.71% CONDITION NUMBER OF OVERLAP MATRIX IS: 3.17169305E+00 ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.16 , TOTAL = 7414.7 SECONDS ( 123.6 MIN) WALL CLOCK TIME: STEP = 0.49 , TOTAL = 14065.9 SECONDS ( 234.4 MIN) CPU UTILIZATION: STEP = 32.45%, TOTAL = 52.71% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.182138968 -265.182138968 0.009664 2.391E-04 1 0.0000 2 -265.182847179 -0.000708211 0.004158 1.567E-04 1 0.0000 3 -265.182974508 -0.000127329 0.001609 5.014E-05 1 0.0000 4 -265.182990282 -0.000015773 0.000852 6.663E-05 1 0.0000 5 -265.182995849 -0.000005567 0.000275 1.382E-05 1 0.0000 6 -265.182996545 -0.000000696 0.000138 1.071E-05 1 0.0000 7 -265.182996702 -0.000000157 0.000060 7.429E-06 1 0.0000 8 -265.182996748 -0.000000046 0.000023 2.333E-06 1 0.0000 9 -265.182996761 -0.000000013 0.000015 1.350E-06 1 0.0000 10 -265.182996766 -0.000000005 0.000008 1.517E-07 1 0.0000 11 -265.182996766 -0.000000001 0.000003 1.202E-08 1 0.0000 12 -265.182996767 0.000000000 0.000001 2.351E-10 1 0.0000 13 -265.182996767 0.000000000 0.000000 6.152E-11 1 0.0000 14 -265.182996767 0.000000000 0.000000 1.101E-11 1 0.0000 15 -265.182996767 0.000000000 0.000000 3.139E-12 1 0.0000 16 -265.182996767 0.000000000 0.000000 7.140E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1829967666 AFTER 16 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 16.51 , TOTAL = 7431.2 SECONDS ( 123.9 MIN) WALL CLOCK TIME: STEP = 31.39 , TOTAL = 14097.3 SECONDS ( 235.0 MIN) CPU UTILIZATION: STEP = 52.59%, TOTAL = 52.71% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.15 , TOTAL = 7431.3 SECONDS ( 123.9 MIN) WALL CLOCK TIME: STEP = 0.28 , TOTAL = 14097.6 SECONDS ( 235.0 MIN) CPU UTILIZATION: STEP = 52.88%, TOTAL = 52.71% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.18 , TOTAL = 7431.5 SECONDS ( 123.9 MIN) WALL CLOCK TIME: STEP = 0.35 , TOTAL = 14098.0 SECONDS ( 235.0 MIN) CPU UTILIZATION: STEP = 51.86%, TOTAL = 52.71% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.183058714 -265.183058714 0.000071 2.304E-08 1 0.0000 2 -265.183058741 -0.000000027 0.000025 3.867E-09 1 0.0000 3 -265.183058747 -0.000000005 0.000007 2.010E-09 1 0.0000 4 -265.183058748 -0.000000001 0.000005 9.579E-10 1 0.0000 5 -265.183058748 0.000000000 0.000002 3.033E-10 1 0.0000 6 -265.183058748 0.000000000 0.000000 2.618E-10 1 0.0000 7 -265.183058748 0.000000000 0.000000 2.344E-10 1 0.0000 8 -265.183058748 0.000000000 0.000000 9.215E-11 1 0.0000 9 -265.183058748 0.000000000 0.000000 3.801E-11 1 0.0000 10 -265.183058748 0.000000000 0.000000 2.313E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1830587477 AFTER 10 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 10.69 , TOTAL = 7442.2 SECONDS ( 124.0 MIN) WALL CLOCK TIME: STEP = 20.15 , TOTAL = 14118.1 SECONDS ( 235.3 MIN) CPU UTILIZATION: STEP = 53.06%, TOTAL = 52.71% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.15 , TOTAL = 7442.3 SECONDS ( 124.0 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 14118.4 SECONDS ( 235.3 MIN) CPU UTILIZATION: STEP = 51.29%, TOTAL = 52.71% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.16 , TOTAL = 7442.5 SECONDS ( 124.0 MIN) WALL CLOCK TIME: STEP = 0.31 , TOTAL = 14118.7 SECONDS ( 235.3 MIN) CPU UTILIZATION: STEP = 51.93%, TOTAL = 52.71% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.183120669 -265.183120669 0.000071 2.314E-08 1 0.0000 2 -265.183120697 -0.000000027 0.000024 3.877E-09 1 0.0000 3 -265.183120702 -0.000000005 0.000007 2.071E-09 1 0.0000 4 -265.183120703 -0.000000001 0.000005 1.007E-09 1 0.0000 5 -265.183120703 0.000000000 0.000002 3.233E-10 1 0.0000 6 -265.183120703 0.000000000 0.000001 2.896E-10 1 0.0000 7 -265.183120703 0.000000000 0.000000 2.477E-10 1 0.0000 8 -265.183120703 0.000000000 0.000000 9.900E-11 1 0.0000 9 -265.183120703 0.000000000 0.000000 3.725E-11 1 0.0000 10 -265.183120703 0.000000000 0.000000 2.443E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1831207030 AFTER 10 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 10.03 , TOTAL = 7452.5 SECONDS ( 124.2 MIN) WALL CLOCK TIME: STEP = 19.62 , TOTAL = 14138.3 SECONDS ( 235.6 MIN) CPU UTILIZATION: STEP = 51.11%, TOTAL = 52.71% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.17 , TOTAL = 7452.7 SECONDS ( 124.2 MIN) WALL CLOCK TIME: STEP = 0.35 , TOTAL = 14138.7 SECONDS ( 235.6 MIN) CPU UTILIZATION: STEP = 48.88%, TOTAL = 52.71% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.17 , TOTAL = 7452.9 SECONDS ( 124.2 MIN) WALL CLOCK TIME: STEP = 0.31 , TOTAL = 14139.0 SECONDS ( 235.7 MIN) CPU UTILIZATION: STEP = 54.83%, TOTAL = 52.71% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.182935496 -265.182935496 0.000108 5.255E-08 1 0.0000 2 -265.182935560 -0.000000064 0.000039 1.012E-08 1 0.0000 3 -265.182935574 -0.000000013 0.000011 5.984E-09 1 0.0000 4 -265.182935576 -0.000000002 0.000008 2.445E-09 1 0.0000 5 -265.182935576 0.000000000 0.000004 7.417E-10 1 0.0000 6 -265.182935576 0.000000000 0.000001 7.938E-10 1 0.0000 7 -265.182935576 0.000000000 0.000000 5.709E-10 1 0.0000 8 -265.182935576 0.000000000 0.000000 2.932E-10 1 0.0000 9 -265.182935576 0.000000000 0.000000 8.428E-11 1 0.0000 10 -265.182935576 0.000000000 0.000000 6.548E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1829355761 AFTER 10 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 10.01 , TOTAL = 7462.9 SECONDS ( 124.4 MIN) WALL CLOCK TIME: STEP = 20.27 , TOTAL = 14159.3 SECONDS ( 236.0 MIN) CPU UTILIZATION: STEP = 49.37%, TOTAL = 52.71% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.10 , TOTAL = 7463.0 SECONDS ( 124.4 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 14159.6 SECONDS ( 236.0 MIN) CPU UTILIZATION: STEP = 34.42%, TOTAL = 52.71% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.10 , TOTAL = 7463.1 SECONDS ( 124.4 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 14159.9 SECONDS ( 236.0 MIN) CPU UTILIZATION: STEP = 34.72%, TOTAL = 52.71% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.182874303 -265.182874303 0.000034 7.007E-09 1 0.0000 2 -265.182874310 -0.000000007 0.000011 8.541E-10 1 0.0000 3 -265.182874311 -0.000000001 0.000004 2.663E-10 1 0.0000 4 -265.182874311 0.000000000 0.000002 1.304E-10 1 0.0000 5 -265.182874311 0.000000000 0.000001 8.795E-11 1 0.0000 6 -265.182874311 0.000000000 0.000000 4.388E-11 1 0.0000 7 -265.182874311 0.000000000 0.000000 1.460E-11 1 0.0000 8 -265.182874311 0.000000000 0.000000 1.274E-11 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1828743114 AFTER 8 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 8.53 , TOTAL = 7471.6 SECONDS ( 124.5 MIN) WALL CLOCK TIME: STEP = 17.39 , TOTAL = 14177.2 SECONDS ( 236.3 MIN) CPU UTILIZATION: STEP = 49.05%, TOTAL = 52.70% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.15 , TOTAL = 7471.8 SECONDS ( 124.5 MIN) WALL CLOCK TIME: STEP = 0.28 , TOTAL = 14177.5 SECONDS ( 236.3 MIN) CPU UTILIZATION: STEP = 52.89%, TOTAL = 52.70% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.15 , TOTAL = 7471.9 SECONDS ( 124.5 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 14177.8 SECONDS ( 236.3 MIN) CPU UTILIZATION: STEP = 52.07%, TOTAL = 52.70% Norm(a2) = 0.2012832013 Norm(b2) = 0.1995304491 Norm(a1) = 0.1916171928 Norm(b1) = 0.1948449632 Alpha(a2,b2) = 0.3479625294 Alpha(a1,b1) = 0.3127806121 Alpha(a1,a2) = 0.9980619070 Alpha(b1,b2) = 0.9917362704 Alpha(a1,b2) = 0.3458113903 Alpha(a2,b1) = 0.3079265126 Lambda 1 = 0.0262039069 Lambda 2 = -0.4035345558 Lambda sc = 0.0282078865 Lambda = 0.0282078865 DELTA ENERGY IS 0.001121231546 NSERCH=121 ENERGY= -265.2650635 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 HYDROGEN 1.0 0.0043118 0.0093761 0.0000000 2 OXYGEN 8.0 0.0777590 0.0600859 0.0000000 3 CARBON 6.0 -0.0671036 0.0324591 0.0000000 4 CARBON 6.0 0.0648596 -0.0244497 0.0000000 5 CARBON 6.0 -0.0048795 -0.0434760 0.0000000 6 OXYGEN 8.0 -0.0113088 -0.0424753 0.0000000 7 HYDROGEN 1.0 -0.0014320 -0.0203330 0.0000000 8 HYDROGEN 1.0 -0.0364581 0.0266143 0.0000000 9 HYDROGEN 1.0 -0.0257484 0.0021986 0.0000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 SYM.CRD. 2.2411492 0.0180941 2 SYM.CRD. -0.1820253 0.0018054 3 SYM.CRD. 0.1597422 -0.0026377 4 SYM.CRD. -0.3900381 0.1050426 5 SYM.CRD. -3.4437931 -0.0069141 6 SYM.CRD. -1.4704722 0.0686273 7 SYM.CRD. 0.0000000 0.0000000 8 SYM.CRD. 0.0000000 0.0000000 9 SYM.CRD. -0.6499372 -0.0890526 10 SYM.CRD. 0.3500476 -0.0181506 11 SYM.CRD. 0.0000000 0.0000000 12 SYM.CRD. -0.7783295 0.0006472 13 SYM.CRD. -0.0874246 0.0315982 14 SYM.CRD. 0.3172063 -0.0039156 15 SYM.CRD. -0.0122193 0.0352325 16 SYM.CRD. -0.1647824 -0.0357929 17 SYM.CRD. 0.0595371 0.0211121 18 SYM.CRD. 0.0000000 0.0000000 19 SYM.CRD. 0.7554344 0.0146886 20 SYM.CRD. 0.0000000 0.0000000 21 SYM.CRD. 0.0000000 0.0000000 MAXIMUM GRADIENT = 0.1050426 RMS GRADIENT = 0.0368956 HESSIAN UPDATED USING THE BFGS FORMULA RADIUS OF STEP TAKEN= 0.10385 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00046222 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000007 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000005 THE ROOT MEAN SQUARE ERROR IN ITERATION 5 IS 0.00000005 THE ROOT MEAN SQUARE ERROR IN ITERATION 6 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 7 IS 0.00000004 THE ROOT MEAN SQUARE ERROR IN ITERATION 8 IS 0.00000005 THE ROOT MEAN SQUARE ERROR IN ITERATION 9 IS 0.00000004 THE ROOT MEAN SQUARE ERROR IN ITERATION 10 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 11 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 12 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 13 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 14 IS 0.00000004 THE ROOT MEAN SQUARE ERROR IN ITERATION 15 IS 0.00000004 THE ROOT MEAN SQUARE ERROR IN ITERATION 16 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 17 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 18 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 19 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 20 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 21 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 22 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 23 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 24 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 25 IS 0.00000005 THE ROOT MEAN SQUARE ERROR IN ITERATION 26 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 27 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 28 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 29 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 30 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 31 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 32 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 33 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 34 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 35 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 36 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 37 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 38 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 39 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 40 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 41 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 42 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 43 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 44 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 45 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 46 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 47 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.01436392 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.19004953 TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.88 , TOTAL = 7472.8 SECONDS ( 124.5 MIN) WALL CLOCK TIME: STEP = 1.78 , TOTAL = 14179.6 SECONDS ( 236.3 MIN) CPU UTILIZATION: STEP = 49.46%, TOTAL = 52.70% NSERCH= 122 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -1.5482208413 0.7584386298 0.0000000000 OXYGEN 8.0 0.2350205101 -0.5241846155 0.0000000000 CARBON 6.0 0.9005744053 -1.6831224840 0.0000000000 CARBON 6.0 0.2993124128 -2.8728440974 0.0000000000 CARBON 6.0 -1.2442304925 -1.1493041755 0.0000000000 OXYGEN 8.0 -2.0144246262 -0.0822758972 0.0000000000 HYDROGEN 1.0 1.9725018410 -1.5845298815 0.0000000000 HYDROGEN 1.0 -2.0792340841 -1.8581756732 0.0000000000 HYDROGEN 1.0 0.1584379780 -3.9240701380 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -1.5482208413 0.7584386298 0.0000000000 OXYGEN 8.0 0.2350205101 -0.5241846155 0.0000000000 CARBON 6.0 0.9005744053 -1.6831224840 0.0000000000 CARBON 6.0 0.2993124128 -2.8728440974 0.0000000000 CARBON 6.0 -1.2442304925 -1.1493041755 0.0000000000 OXYGEN 8.0 -2.0144246262 -0.0822758972 0.0000000000 HYDROGEN 1.0 1.9725018410 -1.5845298815 0.0000000000 HYDROGEN 1.0 -2.0792340841 -1.8581756732 0.0000000000 HYDROGEN 1.0 0.1584379780 -3.9240701380 0.0000000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 1 2 4.1509809 2.1966047 2 STRETCH 1 6 1.8166419 0.9613256 3 STRETCH 2 3 2.5255246 1.3364501 4 STRETCH 3 4 2.5190505 1.3330242 5 STRETCH 3 7 2.0341993 1.0764520 6 STRETCH 4 5 4.3722210 2.3136799 7 STRETCH 4 9 2.0042874 1.0606233 8 STRETCH 5 6 2.4868021 1.3159591 9 STRETCH 5 8 2.0698580 1.0953218 10 BEND 1 2 3 2.7156276 155.5940005 11 BEND 1 6 5 2.0100604 115.1679797 12 BEND 2 1 6 1.4535741 83.2836598 13 BEND 2 3 4 2.1523576 123.3210059 14 BEND 2 3 7 2.0003698 114.6127498 15 BEND 3 4 5 1.1983024 68.6576679 16 BEND 3 4 9 2.8068660 160.8215736 17 BEND 4 3 7 2.1304579 122.0662443 18 BEND 4 5 6 3.0364485 173.9756862 19 BEND 4 5 8 1.5972752 91.5171275 20 BEND 5 4 9 2.2780170 130.5207586 21 BEND 6 5 8 1.6494616 94.5071864 22 TORSION 1 2 3 4 0.0000000 0.0000009 23 TORSION 1 6 5 4 0.0000000 0.0000000 24 TORSION 2 1 6 5 0.0000000 0.0000000 25 TORSION 2 3 4 5 0.0000000 0.0000000 26 TORSION 3 2 1 6 0.0000000 0.0000000 27 TORSION 3 4 5 6 0.0000000 0.0000000 28 TORSION 7 3 4 9 0.0000000 0.0000000 29 TORSION 8 5 4 9 0.0000000 0.0000000 30 PLA.BEND 1 2 3 7 0.0000000 0.0000000 31 PLA.BEND 1 6 5 8 0.0000000 0.0000000 32 PLA.BEND 2 3 4 9 0.0000000 0.0000000 33 PLA.BEND 3 4 5 8 0.0000000 0.0000000 34 PLA.BEND 5 4 3 7 0.0000000 0.0000000 35 PLA.BEND 6 5 4 9 0.0000000 0.0000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ HYDROGEN OXYGEN CARBON CARBON 1 HYDROGEN 0.0000000 2.1966047 * 3.4580079 4.0742599 2 OXYGEN 2.1966047 * 0.0000000 1.3364501 * 2.3495393 * 3 CARBON 3.4580079 1.3364501 * 0.0000000 1.3330242 * 4 CARBON 4.0742599 2.3495393 * 1.3330242 * 0.0000000 5 CARBON 1.9318107 * 1.6059134 * 2.2102376 * 2.3136799 * 6 OXYGEN 0.9613256 * 2.2924412 * 3.3256472 3.6250034 7 HYDROGEN 4.2290649 2.0354787 * 1.0764520 * 2.1117094 * 8 HYDROGEN 2.6699523 * 2.6711994 * 2.9849459 * 2.5859303 * 9 HYDROGEN 4.9838311 3.4007479 2.3606382 * 1.0606233 * CARBON OXYGEN HYDROGEN HYDROGEN 1 HYDROGEN 1.9318107 * 0.9613256 * 4.2290649 2.6699523 * 2 OXYGEN 1.6059134 * 2.2924412 * 2.0354787 * 2.6711994 * 3 CARBON 2.2102376 * 3.3256472 1.0764520 * 2.9849459 * 4 CARBON 2.3136799 * 3.6250034 2.1117094 * 2.5859303 * 5 CARBON 0.0000000 1.3159591 * 3.2460419 1.0953218 * 6 OXYGEN 1.3159591 * 0.0000000 4.2605574 1.7770820 * 7 HYDROGEN 3.2460419 4.2605574 0.0000000 4.0609661 8 HYDROGEN 1.0953218 * 1.7770820 * 4.0609661 0.0000000 9 HYDROGEN 3.1091486 4.4136963 2.9604520 * 3.0455043 HYDROGEN 1 HYDROGEN 4.9838311 2 OXYGEN 3.4007479 3 CARBON 2.3606382 * 4 CARBON 1.0606233 * 5 CARBON 3.1091486 6 OXYGEN 4.4136963 7 HYDROGEN 2.9604520 * 8 HYDROGEN 3.0455043 9 HYDROGEN 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.12 , TOTAL = 7472.9 SECONDS ( 124.5 MIN) WALL CLOCK TIME: STEP = 0.21 , TOTAL = 14179.8 SECONDS ( 236.3 MIN) CPU UTILIZATION: STEP = 57.50%, TOTAL = 52.70% CONDITION NUMBER OF OVERLAP MATRIX IS: 3.17247320E+00 ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.24 , TOTAL = 7473.2 SECONDS ( 124.6 MIN) WALL CLOCK TIME: STEP = 0.49 , TOTAL = 14180.3 SECONDS ( 236.3 MIN) CPU UTILIZATION: STEP = 48.79%, TOTAL = 52.70% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.182872476 -265.182872476 0.010183 2.101E-04 1 0.0000 2 -265.183539737 -0.000667260 0.003128 1.116E-04 1 0.0000 3 -265.183639834 -0.000100098 0.001423 3.079E-05 1 0.0000 4 -265.183649873 -0.000010038 0.000625 4.581E-05 1 0.0000 5 -265.183653233 -0.000003361 0.000226 9.179E-06 1 0.0000 6 -265.183653630 -0.000000397 0.000075 6.139E-06 1 0.0000 7 -265.183653737 -0.000000106 0.000040 6.137E-06 1 0.0000 8 -265.183653768 -0.000000031 0.000025 1.877E-06 1 0.0000 9 -265.183653777 -0.000000009 0.000013 8.680E-07 1 0.0000 10 -265.183653780 -0.000000004 0.000007 9.486E-08 1 0.0000 11 -265.183653781 -0.000000001 0.000003 6.839E-09 1 0.0000 12 -265.183653781 0.000000000 0.000001 2.965E-10 1 0.0000 13 -265.183653781 0.000000000 0.000000 3.131E-11 1 0.0000 14 -265.183653781 0.000000000 0.000000 8.305E-12 1 0.0000 15 -265.183653781 0.000000000 0.000000 1.767E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1836537808 AFTER 15 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 17.02 , TOTAL = 7490.2 SECONDS ( 124.8 MIN) WALL CLOCK TIME: STEP = 31.47 , TOTAL = 14211.8 SECONDS ( 236.9 MIN) CPU UTILIZATION: STEP = 54.08%, TOTAL = 52.70% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.17 , TOTAL = 7490.3 SECONDS ( 124.8 MIN) WALL CLOCK TIME: STEP = 0.35 , TOTAL = 14212.1 SECONDS ( 236.9 MIN) CPU UTILIZATION: STEP = 48.77%, TOTAL = 52.70% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.18 , TOTAL = 7490.5 SECONDS ( 124.8 MIN) WALL CLOCK TIME: STEP = 0.34 , TOTAL = 14212.5 SECONDS ( 236.9 MIN) CPU UTILIZATION: STEP = 53.56%, TOTAL = 52.70% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.183715316 -265.183715316 0.000053 1.591E-08 1 0.0000 2 -265.183715333 -0.000000017 0.000023 3.244E-09 1 0.0000 3 -265.183715336 -0.000000003 0.000007 1.727E-09 1 0.0000 4 -265.183715337 -0.000000001 0.000004 3.328E-10 1 0.0000 5 -265.183715337 0.000000000 0.000001 1.221E-10 1 0.0000 6 -265.183715337 0.000000000 0.000000 1.217E-10 1 0.0000 7 -265.183715337 0.000000000 0.000000 3.897E-11 1 0.0000 8 -265.183715337 0.000000000 0.000000 4.155E-11 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1837153371 AFTER 8 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 10.24 , TOTAL = 7500.8 SECONDS ( 125.0 MIN) WALL CLOCK TIME: STEP = 17.08 , TOTAL = 14229.5 SECONDS ( 237.2 MIN) CPU UTILIZATION: STEP = 59.94%, TOTAL = 52.71% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.36 , TOTAL = 7501.1 SECONDS ( 125.0 MIN) WALL CLOCK TIME: STEP = 0.36 , TOTAL = 14229.9 SECONDS ( 237.2 MIN) CPU UTILIZATION: STEP = 100.11%, TOTAL = 52.71% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.33 , TOTAL = 7501.5 SECONDS ( 125.0 MIN) WALL CLOCK TIME: STEP = 0.33 , TOTAL = 14230.2 SECONDS ( 237.2 MIN) CPU UTILIZATION: STEP = 101.14%, TOTAL = 52.71% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.183776823 -265.183776823 0.000055 1.661E-08 1 0.0000 2 -265.183776842 -0.000000019 0.000023 3.366E-09 1 0.0000 3 -265.183776846 -0.000000003 0.000007 1.966E-09 1 0.0000 4 -265.183776846 -0.000000001 0.000004 3.888E-10 1 0.0000 5 -265.183776846 0.000000000 0.000001 1.810E-10 1 0.0000 6 -265.183776846 0.000000000 0.000000 2.037E-10 1 0.0000 7 -265.183776846 0.000000000 0.000000 6.468E-11 1 0.0000 8 -265.183776846 0.000000000 0.000000 7.985E-11 1 0.0000 9 -265.183776846 0.000000000 0.000000 1.375E-11 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1837768465 AFTER 9 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 9.25 , TOTAL = 7510.7 SECONDS ( 125.2 MIN) WALL CLOCK TIME: STEP = 19.91 , TOTAL = 14250.1 SECONDS ( 237.5 MIN) CPU UTILIZATION: STEP = 46.46%, TOTAL = 52.71% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.36 , TOTAL = 7511.1 SECONDS ( 125.2 MIN) WALL CLOCK TIME: STEP = 0.35 , TOTAL = 14250.5 SECONDS ( 237.5 MIN) CPU UTILIZATION: STEP = 103.25%, TOTAL = 52.71% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.32 , TOTAL = 7511.4 SECONDS ( 125.2 MIN) WALL CLOCK TIME: STEP = 0.32 , TOTAL = 14250.8 SECONDS ( 237.5 MIN) CPU UTILIZATION: STEP = 99.98%, TOTAL = 52.71% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.183592931 -265.183592931 0.000093 4.203E-08 1 0.0000 2 -265.183592983 -0.000000053 0.000038 9.102E-09 1 0.0000 3 -265.183592994 -0.000000010 0.000012 5.398E-09 1 0.0000 4 -265.183592995 -0.000000002 0.000006 1.286E-09 1 0.0000 5 -265.183592996 0.000000000 0.000002 4.974E-10 1 0.0000 6 -265.183592996 0.000000000 0.000001 5.821E-10 1 0.0000 7 -265.183592996 0.000000000 0.000000 2.373E-10 1 0.0000 8 -265.183592996 0.000000000 0.000000 2.388E-10 1 0.0000 9 -265.183592996 0.000000000 0.000000 4.963E-11 1 0.0000 10 -265.183592996 0.000000000 0.000000 5.596E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1835929957 AFTER 10 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 10.86 , TOTAL = 7522.3 SECONDS ( 125.4 MIN) WALL CLOCK TIME: STEP = 19.95 , TOTAL = 14270.8 SECONDS ( 237.8 MIN) CPU UTILIZATION: STEP = 54.43%, TOTAL = 52.71% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.29 , TOTAL = 7522.5 SECONDS ( 125.4 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 14271.0 SECONDS ( 237.9 MIN) CPU UTILIZATION: STEP = 100.50%, TOTAL = 52.71% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.29 , TOTAL = 7522.8 SECONDS ( 125.4 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 14271.3 SECONDS ( 237.9 MIN) CPU UTILIZATION: STEP = 100.68%, TOTAL = 52.71% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.183532123 -265.183532123 0.000019 5.337E-09 1 0.0000 2 -265.183532126 -0.000000003 0.000007 1.225E-09 1 0.0000 3 -265.183532126 0.000000000 0.000002 3.445E-10 1 0.0000 4 -265.183532126 0.000000000 0.000002 4.413E-11 1 0.0000 5 -265.183532126 0.000000000 0.000000 1.172E-11 1 0.0000 6 -265.183532126 0.000000000 0.000000 8.985E-12 1 0.0000 7 -265.183532126 0.000000000 0.000000 1.206E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1835321265 AFTER 7 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 7.64 , TOTAL = 7530.5 SECONDS ( 125.5 MIN) WALL CLOCK TIME: STEP = 13.54 , TOTAL = 14284.9 SECONDS ( 238.1 MIN) CPU UTILIZATION: STEP = 56.42%, TOTAL = 52.72% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.33 , TOTAL = 7530.8 SECONDS ( 125.5 MIN) WALL CLOCK TIME: STEP = 0.33 , TOTAL = 14285.2 SECONDS ( 238.1 MIN) CPU UTILIZATION: STEP = 100.43%, TOTAL = 52.72% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.35 , TOTAL = 7531.1 SECONDS ( 125.5 MIN) WALL CLOCK TIME: STEP = 0.34 , TOTAL = 14285.5 SECONDS ( 238.1 MIN) CPU UTILIZATION: STEP = 104.13%, TOTAL = 52.72% Norm(a2) = 0.1752314588 Norm(b2) = 0.2090628115 Norm(a1) = 0.2012832013 Norm(b1) = 0.1995304491 Alpha(a2,b2) = 0.5208778303 Alpha(a1,b1) = 0.3479625294 Alpha(a1,a2) = 0.9944771608 Alpha(b1,b2) = 0.9628783172 Alpha(a1,b2) = 0.4939880095 Alpha(a2,b1) = 0.3920889996 Lambda 1 = -0.1512603182 Lambda 2 = 0.3596648833 Lambda sc = 0.3370648590 Lambda = 0.3370648590 DELTA ENERGY IS 0.001117524552 NSERCH=122 ENERGY= -265.2648265 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 HYDROGEN 1.0 0.0037325 0.0106468 0.0000000 2 OXYGEN 8.0 0.0820975 0.1085395 0.0000000 3 CARBON 6.0 -0.0656983 0.0140280 0.0000000 4 CARBON 6.0 0.0462517 -0.0182896 0.0000000 5 CARBON 6.0 -0.0002170 -0.0639203 0.0000000 6 OXYGEN 8.0 0.0036608 -0.0583982 0.0000000 7 HYDROGEN 1.0 -0.0038029 -0.0208753 0.0000000 8 HYDROGEN 1.0 -0.0416142 0.0268443 0.0000000 9 HYDROGEN 1.0 -0.0244101 0.0014250 0.0000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 SYM.CRD. 2.2291690 0.0118787 2 SYM.CRD. -0.2084842 -0.0087721 3 SYM.CRD. 0.1509115 -0.0207453 4 SYM.CRD. -0.3982646 0.1405651 5 SYM.CRD. -3.4636889 -0.0156919 6 SYM.CRD. -1.4719578 0.0955484 7 SYM.CRD. 0.0000000 0.0000000 8 SYM.CRD. 0.0000000 0.0000000 9 SYM.CRD. -0.6601591 -0.1075892 10 SYM.CRD. 0.3665655 -0.0174476 11 SYM.CRD. 0.0000000 0.0000000 12 SYM.CRD. -0.8005217 0.0201246 13 SYM.CRD. -0.0943686 0.0469167 14 SYM.CRD. 0.3379501 0.0090027 15 SYM.CRD. -0.0078747 0.0266291 16 SYM.CRD. -0.1706908 -0.0546696 17 SYM.CRD. 0.0631916 0.0241824 18 SYM.CRD. 0.0000000 0.0000000 19 SYM.CRD. 0.7701742 -0.0000567 20 SYM.CRD. 0.0000000 0.0000000 21 SYM.CRD. 0.0000000 0.0000000 MAXIMUM GRADIENT = 0.1405651 RMS GRADIENT = 0.0481231 HESSIAN UPDATED USING THE BFGS FORMULA RADIUS OF STEP TAKEN= 0.10693 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00055243 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000016 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 5 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 6 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 7 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 8 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 9 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 10 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 11 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 12 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 13 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 14 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 15 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 16 IS 0.00000005 THE ROOT MEAN SQUARE ERROR IN ITERATION 17 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 18 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.01606051 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.23978073 TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.81 , TOTAL = 7532.0 SECONDS ( 125.5 MIN) WALL CLOCK TIME: STEP = 0.81 , TOTAL = 14286.3 SECONDS ( 238.1 MIN) CPU UTILIZATION: STEP = 99.85%, TOTAL = 52.72% NSERCH= 123 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -1.5067668192 0.7432871777 0.0000000000 OXYGEN 8.0 0.2399709334 -0.5327654350 0.0000000000 CARBON 6.0 0.9098588254 -1.6807759136 0.0000000000 CARBON 6.0 0.3029731662 -2.8621998144 0.0000000000 CARBON 6.0 -1.2701987474 -1.1607619492 0.0000000000 OXYGEN 8.0 -2.0123559864 -0.0745413516 0.0000000000 HYDROGEN 1.0 1.9826964976 -1.5888495755 0.0000000000 HYDROGEN 1.0 -2.1234764874 -1.8513210624 0.0000000000 HYDROGEN 1.0 0.1946977115 -3.9162767430 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -1.5067668192 0.7432871777 0.0000000000 OXYGEN 8.0 0.2399709334 -0.5327654350 0.0000000000 CARBON 6.0 0.9098588254 -1.6807759136 0.0000000000 CARBON 6.0 0.3029731662 -2.8621998144 0.0000000000 CARBON 6.0 -1.2701987474 -1.1607619492 0.0000000000 OXYGEN 8.0 -2.0123559864 -0.0745413516 0.0000000000 HYDROGEN 1.0 1.9826964976 -1.5888495755 0.0000000000 HYDROGEN 1.0 -2.1234764874 -1.8513210624 0.0000000000 HYDROGEN 1.0 0.1946977115 -3.9162767430 0.0000000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 1 2 4.0878416 2.1631928 2 STRETCH 1 6 1.8169535 0.9614905 3 STRETCH 2 3 2.5117564 1.3291643 4 STRETCH 3 4 2.5099037 1.3281840 5 STRETCH 3 7 2.0347980 1.0767688 6 STRETCH 4 5 4.3790137 2.3172744 7 STRETCH 4 9 2.0023979 1.0596234 8 STRETCH 5 6 2.4860296 1.3155503 9 STRETCH 5 8 2.0743604 1.0977043 10 BEND 1 2 3 2.7299371 156.4138731 11 BEND 1 6 5 1.9884977 113.9325245 12 BEND 2 1 6 1.4935710 85.5753141 13 BEND 2 3 4 2.1388389 122.5464402 14 BEND 2 3 7 2.0135341 115.3670072 15 BEND 3 4 5 1.2207879 69.9459930 16 BEND 3 4 9 2.7694147 158.6757759 17 BEND 4 3 7 2.1308123 122.0865526 18 BEND 4 5 6 2.9947381 171.5858551 19 BEND 4 5 8 1.6366576 93.7735752 20 BEND 5 4 9 2.2929827 131.3782311 21 BEND 6 5 8 1.6517895 94.6405697 22 TORSION 1 2 3 4 0.0000000 0.0000000 23 TORSION 1 6 5 4 0.0000000 0.0000000 24 TORSION 2 1 6 5 0.0000000 0.0000000 25 TORSION 2 3 4 5 0.0000000 0.0000000 26 TORSION 3 2 1 6 0.0000000 0.0000000 27 TORSION 3 4 5 6 0.0000000 0.0000000 28 TORSION 7 3 4 9 0.0000000 0.0000000 29 TORSION 8 5 4 9 0.0000000 0.0000000 30 PLA.BEND 1 2 3 7 0.0000000 0.0000000 31 PLA.BEND 1 6 5 8 0.0000000 0.0000000 32 PLA.BEND 2 3 4 9 0.0000000 0.0000000 33 PLA.BEND 3 4 5 8 0.0000000 0.0000000 34 PLA.BEND 5 4 3 7 0.0000000 0.0000000 35 PLA.BEND 6 5 4 9 0.0000000 0.0000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ HYDROGEN OXYGEN CARBON CARBON 1 HYDROGEN 0.0000000 2.1631928 * 3.4228879 4.0341908 2 OXYGEN 2.1631928 * 0.0000000 1.3291643 * 2.3302862 * 3 CARBON 3.4228879 1.3291643 * 0.0000000 1.3281840 * 4 CARBON 4.0341908 2.3302862 * 1.3281840 * 0.0000000 5 CARBON 1.9186890 * 1.6355403 * 2.2412197 * 2.3172744 * 6 OXYGEN 0.9614905 * 2.2984660 * 3.3345658 3.6237810 7 HYDROGEN 4.1970485 2.0377453 * 1.0767688 * 2.1078167 * 8 HYDROGEN 2.6668938 * 2.7063763 * 3.0381259 2.6285992 * 9 HYDROGEN 4.9604957 3.3838142 2.3471087 * 1.0596234 * CARBON OXYGEN HYDROGEN HYDROGEN 1 HYDROGEN 1.9186890 * 0.9614905 * 4.1970485 2.6668938 * 2 OXYGEN 1.6355403 * 2.2984660 * 2.0377453 * 2.7063763 * 3 CARBON 2.2412197 * 3.3345658 1.0767688 * 3.0381259 4 CARBON 2.3172744 * 3.6237810 2.1078167 * 2.6285992 * 5 CARBON 0.0000000 1.3155503 * 3.2809429 1.0977043 * 6 OXYGEN 1.3155503 * 0.0000000 4.2724201 1.7802511 * 7 HYDROGEN 3.2809429 4.2724201 0.0000000 4.1145532 8 HYDROGEN 1.0977043 * 1.7802511 * 4.1145532 0.0000000 9 HYDROGEN 3.1207024 4.4305775 2.9349373 * 3.1045086 HYDROGEN 1 HYDROGEN 4.9604957 2 OXYGEN 3.3838142 3 CARBON 2.3471087 * 4 CARBON 1.0596234 * 5 CARBON 3.1207024 6 OXYGEN 4.4305775 7 HYDROGEN 2.9349373 * 8 HYDROGEN 3.1045086 9 HYDROGEN 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.20 , TOTAL = 7532.2 SECONDS ( 125.5 MIN) WALL CLOCK TIME: STEP = 0.21 , TOTAL = 14286.6 SECONDS ( 238.1 MIN) CPU UTILIZATION: STEP = 95.77%, TOTAL = 52.72% CONDITION NUMBER OF OVERLAP MATRIX IS: 3.17135383E+00 ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.49 , TOTAL = 7532.6 SECONDS ( 125.5 MIN) WALL CLOCK TIME: STEP = 0.48 , TOTAL = 14287.0 SECONDS ( 238.1 MIN) CPU UTILIZATION: STEP = 101.70%, TOTAL = 52.72% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.181050053 -265.181050053 0.012936 3.695E-04 1 0.0000 2 -265.182125821 -0.001075768 0.005323 2.433E-04 1 0.0000 3 -265.182310373 -0.000184553 0.001757 8.639E-05 1 0.0000 4 -265.182334257 -0.000023884 0.001231 8.639E-05 1 0.0000 5 -265.182344044 -0.000009786 0.000267 3.625E-05 1 0.0000 6 -265.182345268 -0.000001225 0.000155 2.145E-05 1 0.0000 7 -265.182345522 -0.000000254 0.000086 1.161E-05 1 0.0000 8 -265.182345602 -0.000000080 0.000026 4.833E-06 1 0.0000 9 -265.182345624 -0.000000022 0.000016 1.677E-06 1 0.0000 10 -265.182345630 -0.000000006 0.000011 2.425E-07 1 0.0000 11 -265.182345632 -0.000000001 0.000004 8.797E-09 1 0.0000 12 -265.182345632 0.000000000 0.000002 4.718E-10 1 0.0000 13 -265.182345632 0.000000000 0.000001 9.894E-11 1 0.0000 14 -265.182345632 0.000000000 0.000000 2.116E-11 1 0.0000 15 -265.182345632 0.000000000 0.000000 4.471E-12 1 0.0000 16 -265.182345632 0.000000000 0.000000 9.612E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1823456320 AFTER 16 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 17.82 , TOTAL = 7550.5 SECONDS ( 125.8 MIN) WALL CLOCK TIME: STEP = 32.21 , TOTAL = 14319.2 SECONDS ( 238.7 MIN) CPU UTILIZATION: STEP = 55.33%, TOTAL = 52.73% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.11 , TOTAL = 7550.6 SECONDS ( 125.8 MIN) WALL CLOCK TIME: STEP = 0.31 , TOTAL = 14319.6 SECONDS ( 238.7 MIN) CPU UTILIZATION: STEP = 35.19%, TOTAL = 52.73% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.11 , TOTAL = 7550.7 SECONDS ( 125.8 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 14319.8 SECONDS ( 238.7 MIN) CPU UTILIZATION: STEP = 38.19%, TOTAL = 52.73% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.182407202 -265.182407202 0.000019 6.966E-09 1 0.0000 2 -265.182407205 -0.000000003 0.000015 4.953E-09 1 0.0000 3 -265.182407207 -0.000000001 0.000004 6.185E-10 1 0.0000 4 -265.182407207 0.000000000 0.000001 1.392E-10 1 0.0000 5 -265.182407207 0.000000000 0.000000 5.763E-11 1 0.0000 6 -265.182407207 0.000000000 0.000000 2.320E-11 1 0.0000 7 -265.182407207 0.000000000 0.000000 1.170E-11 1 0.0000 8 -265.182407207 0.000000000 0.000000 3.218E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1824072067 AFTER 8 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 9.50 , TOTAL = 7560.2 SECONDS ( 126.0 MIN) WALL CLOCK TIME: STEP = 18.26 , TOTAL = 14338.1 SECONDS ( 239.0 MIN) CPU UTILIZATION: STEP = 52.01%, TOTAL = 52.73% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.10 , TOTAL = 7560.3 SECONDS ( 126.0 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 14338.4 SECONDS ( 239.0 MIN) CPU UTILIZATION: STEP = 34.64%, TOTAL = 52.73% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.13 , TOTAL = 7560.4 SECONDS ( 126.0 MIN) WALL CLOCK TIME: STEP = 0.33 , TOTAL = 14338.7 SECONDS ( 239.0 MIN) CPU UTILIZATION: STEP = 39.27%, TOTAL = 52.73% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.182468694 -265.182468694 0.000020 7.220E-09 1 0.0000 2 -265.182468698 -0.000000004 0.000015 5.578E-09 1 0.0000 3 -265.182468699 -0.000000001 0.000005 6.813E-10 1 0.0000 4 -265.182468699 0.000000000 0.000001 1.407E-10 1 0.0000 5 -265.182468699 0.000000000 0.000000 5.313E-11 1 0.0000 6 -265.182468699 0.000000000 0.000000 1.452E-11 1 0.0000 7 -265.182468699 0.000000000 0.000000 5.085E-12 1 0.0000 8 -265.182468699 0.000000000 0.000000 2.664E-12 1 0.0000 9 -265.182468699 0.000000000 0.000000 7.430E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1824686992 AFTER 9 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 10.78 , TOTAL = 7571.2 SECONDS ( 126.2 MIN) WALL CLOCK TIME: STEP = 19.09 , TOTAL = 14357.8 SECONDS ( 239.3 MIN) CPU UTILIZATION: STEP = 56.46%, TOTAL = 52.73% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.32 , TOTAL = 7571.5 SECONDS ( 126.2 MIN) WALL CLOCK TIME: STEP = 0.31 , TOTAL = 14358.1 SECONDS ( 239.3 MIN) CPU UTILIZATION: STEP = 102.02%, TOTAL = 52.73% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.33 , TOTAL = 7571.8 SECONDS ( 126.2 MIN) WALL CLOCK TIME: STEP = 0.32 , TOTAL = 14358.4 SECONDS ( 239.3 MIN) CPU UTILIZATION: STEP = 103.10%, TOTAL = 52.73% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.182284436 -265.182284436 0.000058 1.988E-08 1 0.0000 2 -265.182284460 -0.000000024 0.000030 8.814E-09 1 0.0000 3 -265.182284465 -0.000000005 0.000010 4.492E-09 1 0.0000 4 -265.182284466 -0.000000001 0.000004 4.294E-10 1 0.0000 5 -265.182284466 0.000000000 0.000001 2.860E-10 1 0.0000 6 -265.182284467 0.000000000 0.000000 1.538E-10 1 0.0000 7 -265.182284467 0.000000000 0.000000 5.043E-11 1 0.0000 8 -265.182284467 0.000000000 0.000000 3.996E-11 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1822844665 AFTER 8 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 8.99 , TOTAL = 7580.8 SECONDS ( 126.3 MIN) WALL CLOCK TIME: STEP = 15.92 , TOTAL = 14374.4 SECONDS ( 239.6 MIN) CPU UTILIZATION: STEP = 56.47%, TOTAL = 52.74% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.15 , TOTAL = 7581.0 SECONDS ( 126.3 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 14374.7 SECONDS ( 239.6 MIN) CPU UTILIZATION: STEP = 52.02%, TOTAL = 52.74% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.16 , TOTAL = 7581.1 SECONDS ( 126.4 MIN) WALL CLOCK TIME: STEP = 0.32 , TOTAL = 14375.0 SECONDS ( 239.6 MIN) CPU UTILIZATION: STEP = 50.46%, TOTAL = 52.74% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.182223217 -265.182223217 0.000033 1.055E-08 1 0.0000 2 -265.182223226 -0.000000009 0.000012 4.129E-09 1 0.0000 3 -265.182223227 -0.000000001 0.000008 3.247E-09 1 0.0000 4 -265.182223228 0.000000000 0.000004 6.938E-10 1 0.0000 5 -265.182223228 0.000000000 0.000001 4.235E-10 1 0.0000 6 -265.182223228 0.000000000 0.000001 5.151E-10 1 0.0000 7 -265.182223228 0.000000000 0.000000 1.222E-10 1 0.0000 8 -265.182223228 0.000000000 0.000000 7.822E-11 1 0.0000 9 -265.182223228 0.000000000 0.000000 1.248E-11 1 0.0000 10 -265.182223228 0.000000000 0.000000 2.449E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1822232278 AFTER 10 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 9.96 , TOTAL = 7591.1 SECONDS ( 126.5 MIN) WALL CLOCK TIME: STEP = 20.99 , TOTAL = 14396.0 SECONDS ( 239.9 MIN) CPU UTILIZATION: STEP = 47.46%, TOTAL = 52.73% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.35 , TOTAL = 7591.5 SECONDS ( 126.5 MIN) WALL CLOCK TIME: STEP = 0.35 , TOTAL = 14396.3 SECONDS ( 239.9 MIN) CPU UTILIZATION: STEP = 100.38%, TOTAL = 52.73% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.30 , TOTAL = 7591.8 SECONDS ( 126.5 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 14396.6 SECONDS ( 239.9 MIN) CPU UTILIZATION: STEP = 102.00%, TOTAL = 52.73% Norm(a2) = 0.1298969216 Norm(b2) = 0.1984100954 Norm(a1) = 0.1752314588 Norm(b1) = 0.2090628115 Alpha(a2,b2) = 0.7997573846 Alpha(a1,b1) = 0.5208778303 Alpha(a1,a2) = 0.8005966660 Alpha(b1,b2) = 0.9139008619 Alpha(a1,b2) = 0.8004109160 Alpha(a2,b1) = 0.7324926635 Lambda 1 = -0.7121894602 Lambda 2 = 2.0579510701 Lambda sc = 1.7714352624 Lambda = 1.7714352624 DELTA ENERGY IS 0.000652651005 NSERCH=123 ENERGY= -265.2630183 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 HYDROGEN 1.0 0.0047186 0.0055925 0.0000000 2 OXYGEN 8.0 0.1791666 0.1707570 0.0000000 3 CARBON 6.0 -0.1148542 0.0750040 0.0000000 4 CARBON 6.0 0.0113264 -0.0786834 0.0000000 5 CARBON 6.0 -0.0379718 -0.1428017 0.0000000 6 OXYGEN 8.0 0.0011094 -0.0344103 0.0000000 7 HYDROGEN 1.0 0.0015667 -0.0200857 0.0000000 8 HYDROGEN 1.0 -0.0197529 0.0201404 0.0000000 9 HYDROGEN 1.0 -0.0253089 0.0044874 0.0000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 SYM.CRD. 2.2381859 0.0100776 2 SYM.CRD. -0.1820253 -0.0489015 3 SYM.CRD. 0.1684527 -0.0273541 4 SYM.CRD. -0.3868719 0.2681137 5 SYM.CRD. -3.4466621 -0.0216900 6 SYM.CRD. -1.4713242 0.0907358 7 SYM.CRD. 0.0000000 0.0000000 8 SYM.CRD. 0.0000000 0.0000000 9 SYM.CRD. -0.6520758 -0.1918321 10 SYM.CRD. 0.3459846 -0.0130546 11 SYM.CRD. 0.0000000 0.0000000 12 SYM.CRD. -0.7820914 0.0914308 13 SYM.CRD. -0.0856984 0.1040754 14 SYM.CRD. 0.3208133 0.0572776 15 SYM.CRD. -0.0112722 0.0664292 16 SYM.CRD. -0.1595146 -0.0571777 17 SYM.CRD. 0.0657675 0.0260986 18 SYM.CRD. 0.0000000 0.0000000 19 SYM.CRD. 0.7514014 0.0099329 20 SYM.CRD. 0.0000000 0.0000000 21 SYM.CRD. 0.0000000 0.0000000 MAXIMUM GRADIENT = 0.2681137 RMS GRADIENT = 0.0850024 HESSIAN UPDATED USING THE BFGS FORMULA RADIUS OF STEP TAKEN= 0.11081 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00052649 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000018 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000004 THE ROOT MEAN SQUARE ERROR IN ITERATION 5 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 6 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 7 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 8 IS 0.00000004 THE ROOT MEAN SQUARE ERROR IN ITERATION 9 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 10 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 11 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 12 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 13 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 14 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 15 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 16 IS 0.00000005 THE ROOT MEAN SQUARE ERROR IN ITERATION 17 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 18 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 19 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 20 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 21 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 22 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 23 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 24 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 25 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 26 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 27 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 28 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 29 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 30 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 31 IS 0.00000004 THE ROOT MEAN SQUARE ERROR IN ITERATION 32 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 33 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.01532865 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.22633906 TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 1.33 , TOTAL = 7593.1 SECONDS ( 126.6 MIN) WALL CLOCK TIME: STEP = 1.33 , TOTAL = 14397.9 SECONDS ( 240.0 MIN) CPU UTILIZATION: STEP = 100.19%, TOTAL = 52.74% NSERCH= 124 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -1.5467726298 0.7602668141 0.0000000000 OXYGEN 8.0 0.2347105280 -0.5255115427 0.0000000000 CARBON 6.0 0.8981767030 -1.6826085434 0.0000000000 CARBON 6.0 0.3028488621 -2.8749631810 0.0000000000 CARBON 6.0 -1.2463714162 -1.1475383943 0.0000000000 OXYGEN 8.0 -2.0136377348 -0.0814245785 0.0000000000 HYDROGEN 1.0 1.9706639618 -1.5801851364 0.0000000000 HYDROGEN 1.0 -2.0799892164 -1.8572381562 0.0000000000 HYDROGEN 1.0 0.1639466296 -3.9255450255 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -1.5467726298 0.7602668141 0.0000000000 OXYGEN 8.0 0.2347105280 -0.5255115427 0.0000000000 CARBON 6.0 0.8981767030 -1.6826085434 0.0000000000 CARBON 6.0 0.3028488621 -2.8749631810 0.0000000000 CARBON 6.0 -1.2463714162 -1.1475383943 0.0000000000 OXYGEN 8.0 -2.0136377348 -0.0814245785 0.0000000000 HYDROGEN 1.0 1.9706639618 -1.5801851364 0.0000000000 HYDROGEN 1.0 -2.0799892164 -1.8572381562 0.0000000000 HYDROGEN 1.0 0.1639466296 -3.9255450255 0.0000000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 1 2 4.1517707 2.1970226 2 STRETCH 1 6 1.8188624 0.9625006 3 STRETCH 2 3 2.5205437 1.3338144 4 STRETCH 3 4 2.5184630 1.3327133 5 STRETCH 3 7 2.0359283 1.0773669 6 STRETCH 4 5 4.3848484 2.3203620 7 STRETCH 4 9 2.0025890 1.0597245 8 STRETCH 5 6 2.4821652 1.3135053 9 STRETCH 5 8 2.0688766 1.0948024 10 BEND 1 2 3 2.7165907 155.6491829 11 BEND 1 6 5 2.0113517 115.2419607 12 BEND 2 1 6 1.4520496 83.1963160 13 BEND 2 3 4 2.1578928 123.6381481 14 BEND 2 3 7 1.9962067 114.3742167 15 BEND 3 4 5 1.1941429 68.4193492 16 BEND 3 4 9 2.8099673 160.9992676 17 BEND 4 3 7 2.1290859 121.9876352 18 BEND 4 5 6 3.0343429 173.8550431 19 BEND 4 5 8 1.5965850 91.4775811 20 BEND 5 4 9 2.2790751 130.5813832 21 BEND 6 5 8 1.6522574 94.6673758 22 TORSION 1 2 3 4 0.0000000 0.0000000 23 TORSION 1 6 5 4 0.0000000 0.0000000 24 TORSION 2 1 6 5 0.0000000 0.0000000 25 TORSION 2 3 4 5 0.0000000 0.0000000 26 TORSION 3 2 1 6 0.0000000 0.0000000 27 TORSION 3 4 5 6 0.0000000 0.0000000 28 TORSION 7 3 4 9 0.0000000 0.0000000 29 TORSION 8 5 4 9 0.0000000 0.0000000 30 PLA.BEND 1 2 3 7 0.0000000 0.0000000 31 PLA.BEND 1 6 5 8 0.0000000 0.0000000 32 PLA.BEND 2 3 4 9 0.0000000 0.0000000 33 PLA.BEND 3 4 5 8 0.0000000 0.0000000 34 PLA.BEND 5 4 3 7 0.0000000 0.0000000 35 PLA.BEND 6 5 4 9 0.0000000 0.0000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ HYDROGEN OXYGEN CARBON CARBON 1 HYDROGEN 0.0000000 2.1970226 * 3.4562143 4.0787249 2 OXYGEN 2.1970226 * 0.0000000 1.3338144 * 2.3504395 * 3 CARBON 3.4562143 1.3338144 * 0.0000000 1.3327133 * 4 CARBON 4.0787249 2.3504395 * 1.3327133 * 0.0000000 5 CARBON 1.9313109 * 1.6064001 * 2.2102911 * 2.3203620 * 6 OXYGEN 0.9625006 * 2.2917860 * 3.3230187 3.6290451 7 HYDROGEN 4.2249350 2.0312239 * 1.0773669 * 2.1114112 * 8 HYDROGEN 2.6712642 * 2.6704551 * 2.9832814 * 2.5910773 * 9 HYDROGEN 4.9883257 3.4007698 2.3600546 * 1.0597245 * CARBON OXYGEN HYDROGEN HYDROGEN 1 HYDROGEN 1.9313109 * 0.9625006 * 4.2249350 2.6712642 * 2 OXYGEN 1.6064001 * 2.2917860 * 2.0312239 * 2.6704551 * 3 CARBON 2.2102911 * 3.3230187 1.0773669 * 2.9832814 * 4 CARBON 2.3203620 * 3.6290451 2.1114112 * 2.5910773 * 5 CARBON 0.0000000 1.3135053 * 3.2459975 1.0948024 * 6 OXYGEN 1.3135053 * 0.0000000 4.2568701 1.7770527 * 7 HYDROGEN 3.2459975 4.2568701 0.0000000 4.0601169 8 HYDROGEN 1.0948024 * 1.7770527 * 4.0601169 0.0000000 9 HYDROGEN 3.1154964 4.4180466 2.9605642 * 3.0517440 HYDROGEN 1 HYDROGEN 4.9883257 2 OXYGEN 3.4007698 3 CARBON 2.3600546 * 4 CARBON 1.0597245 * 5 CARBON 3.1154964 6 OXYGEN 4.4180466 7 HYDROGEN 2.9605642 * 8 HYDROGEN 3.0517440 9 HYDROGEN 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.20 , TOTAL = 7593.3 SECONDS ( 126.6 MIN) WALL CLOCK TIME: STEP = 0.20 , TOTAL = 14398.1 SECONDS ( 240.0 MIN) CPU UTILIZATION: STEP = 99.72%, TOTAL = 52.74% CONDITION NUMBER OF OVERLAP MATRIX IS: 3.17344815E+00 ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.46 , TOTAL = 7593.8 SECONDS ( 126.6 MIN) WALL CLOCK TIME: STEP = 0.46 , TOTAL = 14398.6 SECONDS ( 240.0 MIN) CPU UTILIZATION: STEP = 99.39%, TOTAL = 52.74% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.182201458 -265.182201458 0.012066 3.767E-04 1 0.0000 2 -265.183277779 -0.001076321 0.005787 2.690E-04 1 0.0000 3 -265.183478147 -0.000200368 0.001852 9.242E-05 1 0.0000 4 -265.183505102 -0.000026954 0.001178 8.292E-05 1 0.0000 5 -265.183515298 -0.000010197 0.000256 3.868E-05 1 0.0000 6 -265.183516461 -0.000001163 0.000138 2.153E-05 1 0.0000 7 -265.183516708 -0.000000247 0.000084 1.423E-05 1 0.0000 8 -265.183516797 -0.000000089 0.000030 8.256E-06 1 0.0000 9 -265.183516825 -0.000000028 0.000017 2.052E-06 1 0.0000 10 -265.183516833 -0.000000008 0.000012 2.687E-07 1 0.0000 11 -265.183516835 -0.000000002 0.000004 2.920E-09 1 0.0000 12 -265.183516835 0.000000000 0.000002 4.869E-10 1 0.0000 13 -265.183516835 0.000000000 0.000001 1.063E-10 1 0.0000 14 -265.183516835 0.000000000 0.000000 2.631E-11 1 0.0000 15 -265.183516835 0.000000000 0.000000 5.464E-12 1 0.0000 16 -265.183516835 0.000000000 0.000000 1.414E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1835168351 AFTER 16 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 16.37 , TOTAL = 7610.1 SECONDS ( 126.8 MIN) WALL CLOCK TIME: STEP = 31.19 , TOTAL = 14429.8 SECONDS ( 240.5 MIN) CPU UTILIZATION: STEP = 52.48%, TOTAL = 52.74% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.16 , TOTAL = 7610.3 SECONDS ( 126.8 MIN) WALL CLOCK TIME: STEP = 0.31 , TOTAL = 14430.1 SECONDS ( 240.5 MIN) CPU UTILIZATION: STEP = 50.85%, TOTAL = 52.74% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.18 , TOTAL = 7610.5 SECONDS ( 126.8 MIN) WALL CLOCK TIME: STEP = 0.34 , TOTAL = 14430.4 SECONDS ( 240.5 MIN) CPU UTILIZATION: STEP = 53.24%, TOTAL = 52.74% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.183578146 -265.183578146 0.000016 6.317E-09 1 0.0000 2 -265.183578149 -0.000000003 0.000014 5.267E-09 1 0.0000 3 -265.183578150 -0.000000001 0.000004 3.901E-10 1 0.0000 4 -265.183578150 0.000000000 0.000001 2.082E-10 1 0.0000 5 -265.183578150 0.000000000 0.000000 4.378E-11 1 0.0000 6 -265.183578150 0.000000000 0.000000 4.604E-11 1 0.0000 7 -265.183578150 0.000000000 0.000000 1.250E-11 1 0.0000 8 -265.183578150 0.000000000 0.000000 9.791E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1835781500 AFTER 8 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 8.08 , TOTAL = 7618.5 SECONDS ( 127.0 MIN) WALL CLOCK TIME: STEP = 16.69 , TOTAL = 14447.1 SECONDS ( 240.8 MIN) CPU UTILIZATION: STEP = 48.41%, TOTAL = 52.73% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.15 , TOTAL = 7618.7 SECONDS ( 127.0 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 14447.4 SECONDS ( 240.8 MIN) CPU UTILIZATION: STEP = 52.00%, TOTAL = 52.73% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.15 , TOTAL = 7618.8 SECONDS ( 127.0 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 14447.7 SECONDS ( 240.8 MIN) CPU UTILIZATION: STEP = 52.43%, TOTAL = 52.73% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.183639377 -265.183639377 0.000016 6.484E-09 1 0.0000 2 -265.183639380 -0.000000003 0.000014 5.694E-09 1 0.0000 3 -265.183639381 -0.000000001 0.000004 4.644E-10 1 0.0000 4 -265.183639381 0.000000000 0.000002 2.144E-10 1 0.0000 5 -265.183639381 0.000000000 0.000000 4.154E-11 1 0.0000 6 -265.183639381 0.000000000 0.000000 3.021E-11 1 0.0000 7 -265.183639381 0.000000000 0.000000 9.616E-12 1 0.0000 8 -265.183639381 0.000000000 0.000000 9.464E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1836393813 AFTER 8 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 8.70 , TOTAL = 7627.5 SECONDS ( 127.1 MIN) WALL CLOCK TIME: STEP = 15.87 , TOTAL = 14463.6 SECONDS ( 241.1 MIN) CPU UTILIZATION: STEP = 54.82%, TOTAL = 52.74% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.10 , TOTAL = 7627.6 SECONDS ( 127.1 MIN) WALL CLOCK TIME: STEP = 0.31 , TOTAL = 14463.9 SECONDS ( 241.1 MIN) CPU UTILIZATION: STEP = 31.88%, TOTAL = 52.74% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.12 , TOTAL = 7627.8 SECONDS ( 127.1 MIN) WALL CLOCK TIME: STEP = 0.31 , TOTAL = 14464.2 SECONDS ( 241.1 MIN) CPU UTILIZATION: STEP = 39.08%, TOTAL = 52.74% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.183455772 -265.183455772 0.000047 1.612E-08 1 0.0000 2 -265.183455792 -0.000000020 0.000029 8.783E-09 1 0.0000 3 -265.183455796 -0.000000004 0.000010 3.513E-09 1 0.0000 4 -265.183455797 -0.000000001 0.000004 3.121E-10 1 0.0000 5 -265.183455797 0.000000000 0.000001 2.249E-10 1 0.0000 6 -265.183455797 0.000000000 0.000000 7.841E-11 1 0.0000 7 -265.183455797 0.000000000 0.000000 3.709E-11 1 0.0000 8 -265.183455797 0.000000000 0.000000 1.325E-11 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1834557971 AFTER 8 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 8.18 , TOTAL = 7635.9 SECONDS ( 127.3 MIN) WALL CLOCK TIME: STEP = 16.28 , TOTAL = 14480.5 SECONDS ( 241.3 MIN) CPU UTILIZATION: STEP = 50.26%, TOTAL = 52.73% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.11 , TOTAL = 7636.0 SECONDS ( 127.3 MIN) WALL CLOCK TIME: STEP = 0.39 , TOTAL = 14480.9 SECONDS ( 241.3 MIN) CPU UTILIZATION: STEP = 28.18%, TOTAL = 52.73% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.14 , TOTAL = 7636.2 SECONDS ( 127.3 MIN) WALL CLOCK TIME: STEP = 0.35 , TOTAL = 14481.2 SECONDS ( 241.4 MIN) CPU UTILIZATION: STEP = 40.34%, TOTAL = 52.73% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.183394679 -265.183394679 0.000038 1.217E-08 1 0.0000 2 -265.183394692 -0.000000013 0.000015 4.467E-09 1 0.0000 3 -265.183394694 -0.000000002 0.000008 3.162E-09 1 0.0000 4 -265.183394694 0.000000000 0.000004 7.007E-10 1 0.0000 5 -265.183394694 0.000000000 0.000001 3.951E-10 1 0.0000 6 -265.183394694 0.000000000 0.000001 6.220E-10 1 0.0000 7 -265.183394694 0.000000000 0.000000 1.920E-10 1 0.0000 8 -265.183394694 0.000000000 0.000000 1.560E-10 1 0.0000 9 -265.183394694 0.000000000 0.000000 1.490E-11 1 0.0000 10 -265.183394694 0.000000000 0.000000 1.841E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1833946943 AFTER 10 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 9.74 , TOTAL = 7645.9 SECONDS ( 127.4 MIN) WALL CLOCK TIME: STEP = 19.83 , TOTAL = 14501.0 SECONDS ( 241.7 MIN) CPU UTILIZATION: STEP = 49.12%, TOTAL = 52.73% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.16 , TOTAL = 7646.1 SECONDS ( 127.4 MIN) WALL CLOCK TIME: STEP = 0.31 , TOTAL = 14501.3 SECONDS ( 241.7 MIN) CPU UTILIZATION: STEP = 51.84%, TOTAL = 52.73% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.15 , TOTAL = 7646.2 SECONDS ( 127.4 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 14501.6 SECONDS ( 241.7 MIN) CPU UTILIZATION: STEP = 51.00%, TOTAL = 52.73% Norm(a2) = 0.1333909515 Norm(b2) = 0.2224364346 Norm(a1) = 0.1298969216 Norm(b1) = 0.1984100954 Alpha(a2,b2) = 0.8244227852 Alpha(a1,b1) = 0.7997573846 Alpha(a1,a2) = 0.9844954589 Alpha(b1,b2) = 0.9936378323 Alpha(a1,b2) = 0.7498067300 Alpha(a2,b1) = 0.8657024321 Lambda 1 = -0.8430819152 Lambda 2 = 0.4912223484 Lambda sc = 0.7556365203 Lambda = 0.7556365203 DELTA ENERGY IS 0.000473371924 NSERCH=124 ENERGY= -265.2647317 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 HYDROGEN 1.0 0.0013868 0.0084333 0.0000000 2 OXYGEN 8.0 0.1393130 0.1066530 0.0000000 3 CARBON 6.0 -0.0925044 0.0720703 0.0000000 4 CARBON 6.0 0.0362529 -0.0598887 0.0000000 5 CARBON 6.0 -0.0237862 -0.1004518 0.0000000 6 OXYGEN 8.0 -0.0066123 -0.0304692 0.0000000 7 HYDROGEN 1.0 -0.0008182 -0.0209433 0.0000000 8 HYDROGEN 1.0 -0.0278862 0.0214881 0.0000000 9 HYDROGEN 1.0 -0.0253453 0.0031084 0.0000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 SYM.CRD. 2.2323826 0.0174600 2 SYM.CRD. -0.2071304 -0.0254111 3 SYM.CRD. 0.1504419 -0.0097069 4 SYM.CRD. -0.3974546 0.1948877 5 SYM.CRD. -3.4625890 -0.0127898 6 SYM.CRD. -1.4735408 0.0731426 7 SYM.CRD. 0.0000000 0.0000000 8 SYM.CRD. 0.0000000 0.0000000 9 SYM.CRD. -0.6610600 -0.1472175 10 SYM.CRD. 0.3682079 -0.0180213 11 SYM.CRD. 0.0000000 0.0000000 12 SYM.CRD. -0.8009740 0.0485612 13 SYM.CRD. -0.0954707 0.0699092 14 SYM.CRD. 0.3363386 0.0326177 15 SYM.CRD. -0.0093903 0.0599598 16 SYM.CRD. -0.1697565 -0.0399626 17 SYM.CRD. 0.0639367 0.0210528 18 SYM.CRD. 0.0000000 0.0000000 19 SYM.CRD. 0.7778602 0.0132035 20 SYM.CRD. 0.0000000 0.0000000 21 SYM.CRD. 0.0000000 0.0000000 MAXIMUM GRADIENT = 0.1948877 RMS GRADIENT = 0.0619740 HESSIAN UPDATED USING THE BFGS FORMULA RADIUS OF STEP TAKEN= 0.11779 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00059707 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000018 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.01657803 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.20438029 TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.09 , TOTAL = 7646.3 SECONDS ( 127.4 MIN) WALL CLOCK TIME: STEP = 0.17 , TOTAL = 14501.8 SECONDS ( 241.7 MIN) CPU UTILIZATION: STEP = 53.45%, TOTAL = 52.73% NSERCH= 125 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -1.5011522815 0.7422559734 0.0000000000 OXYGEN 8.0 0.2367646709 -0.5338052678 0.0000000000 CARBON 6.0 0.9063607989 -1.6791137836 0.0000000000 CARBON 6.0 0.3049250663 -2.8636393055 0.0000000000 CARBON 6.0 -1.2700033206 -1.1593151658 0.0000000000 OXYGEN 8.0 -2.0086691272 -0.0749357686 0.0000000000 HYDROGEN 1.0 1.9799385095 -1.5829236497 0.0000000000 HYDROGEN 1.0 -2.1236867933 -1.8495430510 0.0000000000 HYDROGEN 1.0 0.2005065987 -3.9200644226 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -1.5011522815 0.7422559734 0.0000000000 OXYGEN 8.0 0.2367646709 -0.5338052678 0.0000000000 CARBON 6.0 0.9063607989 -1.6791137836 0.0000000000 CARBON 6.0 0.3049250663 -2.8636393055 0.0000000000 CARBON 6.0 -1.2700033206 -1.1593151658 0.0000000000 OXYGEN 8.0 -2.0086691272 -0.0749357686 0.0000000000 HYDROGEN 1.0 1.9799385095 -1.5829236497 0.0000000000 HYDROGEN 1.0 -2.1236867933 -1.8495430510 0.0000000000 HYDROGEN 1.0 0.2005065987 -3.9200644226 0.0000000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 1 2 4.0744033 2.1560815 2 STRETCH 1 6 1.8178493 0.9619645 3 STRETCH 2 3 2.5070693 1.3266841 4 STRETCH 3 4 2.5104394 1.3284674 5 STRETCH 3 7 2.0368946 1.0778783 6 STRETCH 4 5 4.3852720 2.3205862 7 STRETCH 4 9 2.0060821 1.0615730 8 STRETCH 5 6 2.4794371 1.3120617 9 STRETCH 5 8 2.0745628 1.0978115 10 BEND 1 2 3 2.7331901 156.6002596 11 BEND 1 6 5 1.9878506 113.8954499 12 BEND 2 1 6 1.4932070 85.5544591 13 BEND 2 3 4 2.1427183 122.7687158 14 BEND 2 3 7 2.0104879 115.1924736 15 BEND 3 4 5 1.2157833 69.6592525 16 BEND 3 4 9 2.7702904 158.7259466 17 BEND 4 3 7 2.1299791 122.0388106 18 BEND 4 5 6 2.9936213 171.5218631 19 BEND 4 5 8 1.6368360 93.7837972 20 BEND 5 4 9 2.2971116 131.6148009 21 BEND 6 5 8 1.6527280 94.6943396 22 TORSION 1 2 3 4 0.0000000 0.0000000 23 TORSION 1 6 5 4 0.0000000 0.0000000 24 TORSION 2 1 6 5 0.0000000 0.0000000 25 TORSION 2 3 4 5 0.0000000 0.0000000 26 TORSION 3 2 1 6 0.0000000 0.0000000 27 TORSION 3 4 5 6 0.0000000 0.0000000 28 TORSION 7 3 4 9 0.0000000 0.0000000 29 TORSION 8 5 4 9 0.0000000 0.0000000 30 PLA.BEND 1 2 3 7 0.0000000 0.0000000 31 PLA.BEND 1 6 5 8 0.0000000 0.0000000 32 PLA.BEND 2 3 4 9 0.0000000 0.0000000 33 PLA.BEND 3 4 5 8 0.0000000 0.0000000 34 PLA.BEND 5 4 3 7 0.0000000 0.0000000 35 PLA.BEND 6 5 4 9 0.0000000 0.0000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ HYDROGEN OXYGEN CARBON CARBON 1 HYDROGEN 0.0000000 2.1560815 * 3.4145499 4.0329141 2 OXYGEN 2.1560815 * 0.0000000 1.3266841 * 2.3308309 * 3 CARBON 3.4145499 1.3266841 * 0.0000000 1.3284674 * 4 CARBON 4.0329141 2.3308309 * 1.3284674 * 0.0000000 5 CARBON 1.9155685 * 1.6314449 * 2.2375771 * 2.3205862 * 6 OXYGEN 0.9619645 * 2.2918408 * 3.3272792 3.6234770 7 HYDROGEN 4.1862218 2.0345281 * 1.0778783 * 2.1085309 * 8 HYDROGEN 2.6655152 * 2.7023873 * 3.0348368 2.6318333 * 9 HYDROGEN 4.9631517 3.3864533 2.3494872 * 1.0615730 * CARBON OXYGEN HYDROGEN HYDROGEN 1 HYDROGEN 1.9155685 * 0.9619645 * 4.1862218 2.6655152 * 2 OXYGEN 1.6314449 * 2.2918408 * 2.0345281 * 2.7023873 * 3 CARBON 2.2375771 * 3.3272792 1.0778783 * 3.0348368 4 CARBON 2.3205862 * 3.6234770 2.1085309 * 2.6318333 * 5 CARBON 0.0000000 1.3120617 * 3.2774328 1.0978115 * 6 OXYGEN 1.3120617 * 0.0000000 4.2641551 1.7783307 * 7 HYDROGEN 3.2774328 4.2641551 0.0000000 4.1122775 8 HYDROGEN 1.0978115 * 1.7783307 * 4.1122775 0.0000000 9 HYDROGEN 3.1279603 4.4345768 2.9374487 * 3.1127052 HYDROGEN 1 HYDROGEN 4.9631517 2 OXYGEN 3.3864533 3 CARBON 2.3494872 * 4 CARBON 1.0615730 * 5 CARBON 3.1279603 6 OXYGEN 4.4345768 7 HYDROGEN 2.9374487 * 8 HYDROGEN 3.1127052 9 HYDROGEN 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.12 , TOTAL = 7646.4 SECONDS ( 127.4 MIN) WALL CLOCK TIME: STEP = 0.24 , TOTAL = 14502.1 SECONDS ( 241.7 MIN) CPU UTILIZATION: STEP = 49.04%, TOTAL = 52.73% CONDITION NUMBER OF OVERLAP MATRIX IS: 3.17113010E+00 ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.25 , TOTAL = 7646.7 SECONDS ( 127.4 MIN) WALL CLOCK TIME: STEP = 0.49 , TOTAL = 14502.6 SECONDS ( 241.7 MIN) CPU UTILIZATION: STEP = 50.52%, TOTAL = 52.73% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.181362077 -265.181362077 0.013064 3.552E-04 1 0.0000 2 -265.182410147 -0.001048070 0.004977 2.275E-04 1 0.0000 3 -265.182588653 -0.000178506 0.001820 7.647E-05 1 0.0000 4 -265.182610047 -0.000021393 0.001103 9.266E-05 1 0.0000 5 -265.182618325 -0.000008278 0.000264 2.558E-05 1 0.0000 6 -265.182619351 -0.000001026 0.000159 2.062E-05 1 0.0000 7 -265.182619592 -0.000000241 0.000088 9.488E-06 1 0.0000 8 -265.182619662 -0.000000070 0.000023 4.517E-06 1 0.0000 9 -265.182619683 -0.000000021 0.000016 1.703E-06 1 0.0000 10 -265.182619689 -0.000000006 0.000011 2.375E-07 1 0.0000 11 -265.182619690 -0.000000001 0.000003 9.931E-09 1 0.0000 12 -265.182619690 0.000000000 0.000001 3.599E-10 1 0.0000 13 -265.182619690 0.000000000 0.000000 8.752E-11 1 0.0000 14 -265.182619690 0.000000000 0.000000 1.844E-11 1 0.0000 15 -265.182619690 0.000000000 0.000000 4.525E-12 1 0.0000 16 -265.182619690 0.000000000 0.000000 9.186E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1826196904 AFTER 16 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 17.93 , TOTAL = 7664.6 SECONDS ( 127.7 MIN) WALL CLOCK TIME: STEP = 31.16 , TOTAL = 14533.7 SECONDS ( 242.2 MIN) CPU UTILIZATION: STEP = 57.53%, TOTAL = 52.74% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.10 , TOTAL = 7664.7 SECONDS ( 127.7 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 14534.0 SECONDS ( 242.2 MIN) CPU UTILIZATION: STEP = 34.88%, TOTAL = 52.74% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.11 , TOTAL = 7664.8 SECONDS ( 127.7 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 14534.3 SECONDS ( 242.2 MIN) CPU UTILIZATION: STEP = 38.19%, TOTAL = 52.74% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.182681169 -265.182681169 0.000015 6.239E-09 1 0.0000 2 -265.182681171 -0.000000003 0.000012 4.910E-09 1 0.0000 3 -265.182681172 -0.000000001 0.000004 3.874E-10 1 0.0000 4 -265.182681172 0.000000000 0.000002 2.639E-10 1 0.0000 5 -265.182681172 0.000000000 0.000000 4.901E-11 1 0.0000 6 -265.182681172 0.000000000 0.000000 4.793E-11 1 0.0000 7 -265.182681172 0.000000000 0.000000 1.183E-11 1 0.0000 8 -265.182681172 0.000000000 0.000000 8.805E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1826811723 AFTER 8 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 8.93 , TOTAL = 7673.8 SECONDS ( 127.9 MIN) WALL CLOCK TIME: STEP = 15.58 , TOTAL = 14549.9 SECONDS ( 242.5 MIN) CPU UTILIZATION: STEP = 57.32%, TOTAL = 52.74% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.32 , TOTAL = 7674.1 SECONDS ( 127.9 MIN) WALL CLOCK TIME: STEP = 0.32 , TOTAL = 14550.2 SECONDS ( 242.5 MIN) CPU UTILIZATION: STEP = 101.40%, TOTAL = 52.74% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.33 , TOTAL = 7674.4 SECONDS ( 127.9 MIN) WALL CLOCK TIME: STEP = 0.32 , TOTAL = 14550.5 SECONDS ( 242.5 MIN) CPU UTILIZATION: STEP = 103.10%, TOTAL = 52.74% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.182742566 -265.182742566 0.000015 6.375E-09 1 0.0000 2 -265.182742569 -0.000000003 0.000013 5.304E-09 1 0.0000 3 -265.182742570 -0.000000001 0.000005 4.914E-10 1 0.0000 4 -265.182742570 0.000000000 0.000002 3.262E-10 1 0.0000 5 -265.182742570 0.000000000 0.000001 5.006E-11 1 0.0000 6 -265.182742570 0.000000000 0.000000 3.650E-11 1 0.0000 7 -265.182742570 0.000000000 0.000000 4.294E-12 1 0.0000 8 -265.182742570 0.000000000 0.000000 1.944E-12 1 0.0000 9 -265.182742570 0.000000000 0.000000 4.801E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1827425698 AFTER 9 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 10.04 , TOTAL = 7684.5 SECONDS ( 128.1 MIN) WALL CLOCK TIME: STEP = 17.46 , TOTAL = 14568.0 SECONDS ( 242.8 MIN) CPU UTILIZATION: STEP = 57.51%, TOTAL = 52.75% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.35 , TOTAL = 7684.8 SECONDS ( 128.1 MIN) WALL CLOCK TIME: STEP = 0.35 , TOTAL = 14568.3 SECONDS ( 242.8 MIN) CPU UTILIZATION: STEP = 100.74%, TOTAL = 52.75% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.30 , TOTAL = 7685.1 SECONDS ( 128.1 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 14568.6 SECONDS ( 242.8 MIN) CPU UTILIZATION: STEP = 101.99%, TOTAL = 52.75% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.182558338 -265.182558338 0.000048 1.591E-08 1 0.0000 2 -265.182558359 -0.000000020 0.000027 1.114E-08 1 0.0000 3 -265.182558363 -0.000000005 0.000010 4.044E-09 1 0.0000 4 -265.182558365 -0.000000001 0.000004 4.120E-10 1 0.0000 5 -265.182558365 0.000000000 0.000001 3.113E-10 1 0.0000 6 -265.182558365 0.000000000 0.000000 9.313E-11 1 0.0000 7 -265.182558365 0.000000000 0.000000 5.758E-11 1 0.0000 8 -265.182558365 0.000000000 0.000000 1.754E-11 1 0.0000 9 -265.182558365 0.000000000 0.000000 1.338E-11 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1825583648 AFTER 9 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 10.92 , TOTAL = 7696.0 SECONDS ( 128.3 MIN) WALL CLOCK TIME: STEP = 18.05 , TOTAL = 14586.7 SECONDS ( 243.1 MIN) CPU UTILIZATION: STEP = 60.50%, TOTAL = 52.76% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.10 , TOTAL = 7696.1 SECONDS ( 128.3 MIN) WALL CLOCK TIME: STEP = 0.31 , TOTAL = 14587.0 SECONDS ( 243.1 MIN) CPU UTILIZATION: STEP = 31.91%, TOTAL = 52.76% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.12 , TOTAL = 7696.3 SECONDS ( 128.3 MIN) WALL CLOCK TIME: STEP = 0.31 , TOTAL = 14587.3 SECONDS ( 243.1 MIN) CPU UTILIZATION: STEP = 38.95%, TOTAL = 52.76% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.182496963 -265.182496963 0.000047 1.486E-08 1 0.0000 2 -265.182496982 -0.000000019 0.000020 5.669E-09 1 0.0000 3 -265.182496985 -0.000000003 0.000010 3.975E-09 1 0.0000 4 -265.182496986 -0.000000001 0.000004 9.708E-10 1 0.0000 5 -265.182496986 0.000000000 0.000002 4.808E-10 1 0.0000 6 -265.182496986 0.000000000 0.000001 6.190E-10 1 0.0000 7 -265.182496986 0.000000000 0.000000 2.155E-10 1 0.0000 8 -265.182496986 0.000000000 0.000000 1.577E-10 1 0.0000 9 -265.182496986 0.000000000 0.000000 2.736E-11 1 0.0000 10 -265.182496986 0.000000000 0.000000 3.739E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1824969861 AFTER 10 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 11.13 , TOTAL = 7707.4 SECONDS ( 128.5 MIN) WALL CLOCK TIME: STEP = 19.92 , TOTAL = 14607.2 SECONDS ( 243.5 MIN) CPU UTILIZATION: STEP = 55.87%, TOTAL = 52.76% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.35 , TOTAL = 7707.7 SECONDS ( 128.5 MIN) WALL CLOCK TIME: STEP = 0.35 , TOTAL = 14607.5 SECONDS ( 243.5 MIN) CPU UTILIZATION: STEP = 100.38%, TOTAL = 52.77% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.32 , TOTAL = 7708.0 SECONDS ( 128.5 MIN) WALL CLOCK TIME: STEP = 0.31 , TOTAL = 14607.9 SECONDS ( 243.5 MIN) CPU UTILIZATION: STEP = 103.54%, TOTAL = 52.77% Norm(a2) = 0.1338086353 Norm(b2) = 0.2049428493 Norm(a1) = 0.1333909515 Norm(b1) = 0.2224364346 Alpha(a2,b2) = 0.7663597159 Alpha(a1,b1) = 0.8244227852 Alpha(a1,a2) = 0.9840961097 Alpha(b1,b2) = 0.9958178701 Alpha(a1,b2) = 0.8523351060 Alpha(a2,b1) = 0.7315723317 Lambda 1 = -0.6623410199 Lambda 2 = 0.5365901067 Lambda sc = 0.5566336012 Lambda = 0.5566336012 DELTA ENERGY IS 0.000309482580 NSERCH=125 ENERGY= -265.2643251 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 HYDROGEN 1.0 0.0029982 0.0066017 0.0000000 2 OXYGEN 8.0 0.1163477 0.0791290 0.0000000 3 CARBON 6.0 -0.0825738 0.0610639 0.0000000 4 CARBON 6.0 0.0505577 -0.0492511 0.0000000 5 CARBON 6.0 -0.0211372 -0.0732546 0.0000000 6 OXYGEN 8.0 -0.0125744 -0.0279708 0.0000000 7 HYDROGEN 1.0 -0.0004388 -0.0200785 0.0000000 8 HYDROGEN 1.0 -0.0271483 0.0219401 0.0000000 9 HYDROGEN 1.0 -0.0260311 0.0018202 0.0000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 SYM.CRD. 2.2420443 0.0186047 2 SYM.CRD. -0.1806715 -0.0143649 3 SYM.CRD. 0.1657647 -0.0030002 4 SYM.CRD. -0.3869478 0.1528381 5 SYM.CRD. -3.4428336 -0.0095326 6 SYM.CRD. -1.4720371 0.0617261 7 SYM.CRD. 0.0000000 0.0000000 8 SYM.CRD. 0.0000000 0.0000000 9 SYM.CRD. -0.6513985 -0.1219569 10 SYM.CRD. 0.3437671 -0.0181432 11 SYM.CRD. 0.0000000 0.0000000 12 SYM.CRD. -0.7781636 0.0275760 13 SYM.CRD. -0.0872819 0.0527187 14 SYM.CRD. 0.3162549 0.0170660 15 SYM.CRD. -0.0140726 0.0518541 16 SYM.CRD. -0.1591265 -0.0325898 17 SYM.CRD. 0.0639825 0.0213332 18 SYM.CRD. 0.0000000 0.0000000 19 SYM.CRD. 0.7546709 0.0184522 20 SYM.CRD. 0.0000000 0.0000000 21 SYM.CRD. 0.0000000 0.0000000 MAXIMUM GRADIENT = 0.1528381 RMS GRADIENT = 0.0494744 HESSIAN UPDATED USING THE BFGS FORMULA RADIUS OF STEP TAKEN= 0.11502 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00052190 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000016 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 5 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 6 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 7 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 8 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 9 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.01541212 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.18948256 TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.31 , TOTAL = 7708.4 SECONDS ( 128.5 MIN) WALL CLOCK TIME: STEP = 0.31 , TOTAL = 14608.2 SECONDS ( 243.5 MIN) CPU UTILIZATION: STEP = 100.13%, TOTAL = 52.77% NSERCH= 126 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -1.4585076670 0.7206373493 0.0000000000 OXYGEN 8.0 0.2387588330 -0.5411033823 0.0000000000 CARBON 6.0 0.9164500670 -1.6757894991 0.0000000000 CARBON 6.0 0.3043572719 -2.8509555785 0.0000000000 CARBON 6.0 -1.2920994945 -1.1714423899 0.0000000000 OXYGEN 8.0 -2.0036888534 -0.0697549678 0.0000000000 HYDROGEN 1.0 1.9900064653 -1.5878270878 0.0000000000 HYDROGEN 1.0 -2.1621011365 -1.8458722705 0.0000000000 HYDROGEN 1.0 0.2252438461 -3.9098177165 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -1.4585076670 0.7206373493 0.0000000000 OXYGEN 8.0 0.2387588330 -0.5411033823 0.0000000000 CARBON 6.0 0.9164500670 -1.6757894991 0.0000000000 CARBON 6.0 0.3043572719 -2.8509555785 0.0000000000 CARBON 6.0 -1.2920994945 -1.1714423899 0.0000000000 OXYGEN 8.0 -2.0036888534 -0.0697549678 0.0000000000 HYDROGEN 1.0 1.9900064653 -1.5878270878 0.0000000000 HYDROGEN 1.0 -2.1621011365 -1.8458722705 0.0000000000 HYDROGEN 1.0 0.2252438461 -3.9098177165 0.0000000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 1 2 3.9965374 2.1148767 2 STRETCH 1 6 1.8144741 0.9601784 3 STRETCH 2 3 2.4975701 1.3216573 4 STRETCH 3 4 2.5039211 1.3250181 5 STRETCH 3 7 2.0355259 1.0771540 6 STRETCH 4 5 4.3788824 2.3172049 7 STRETCH 4 9 2.0065366 1.0618135 8 STRETCH 5 6 2.4784061 1.3115161 9 STRETCH 5 8 2.0802085 1.1007990 10 BEND 1 2 3 2.7484523 157.4747151 11 BEND 1 6 5 1.9642785 112.5448681 12 BEND 2 1 6 1.5353559 87.9694113 13 BEND 2 3 4 2.1230045 121.6391983 14 BEND 2 3 7 2.0274384 116.1636621 15 BEND 3 4 5 1.2402436 71.0607211 16 BEND 3 4 9 2.7359764 156.7599011 17 BEND 4 3 7 2.1327424 122.1971396 18 BEND 4 5 6 2.9550359 169.3110862 19 BEND 4 5 8 1.6714084 95.7646457 20 BEND 5 4 9 2.3069653 132.1793778 21 BEND 6 5 8 1.6567410 94.9242681 22 TORSION 1 2 3 4 0.0000000 0.0000000 23 TORSION 1 6 5 4 0.0000000 0.0000000 24 TORSION 2 1 6 5 0.0000000 0.0000000 25 TORSION 2 3 4 5 0.0000000 0.0000000 26 TORSION 3 2 1 6 0.0000000 0.0000000 27 TORSION 3 4 5 6 0.0000000 0.0000000 28 TORSION 7 3 4 9 0.0000000 0.0000000 29 TORSION 8 5 4 9 0.0000000 0.0000000 30 PLA.BEND 1 2 3 7 0.0000000 0.0000000 31 PLA.BEND 1 6 5 8 0.0000000 0.0000000 32 PLA.BEND 2 3 4 9 0.0000000 0.0000000 33 PLA.BEND 3 4 5 8 0.0000000 0.0000000 34 PLA.BEND 5 4 3 7 0.0000000 0.0000000 35 PLA.BEND 6 5 4 9 0.0000000 0.0000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ HYDROGEN OXYGEN CARBON CARBON 1 HYDROGEN 0.0000000 2.1148767 * 3.3739125 3.9829598 2 OXYGEN 2.1148767 * 0.0000000 1.3216573 * 2.3107835 * 3 CARBON 3.3739125 1.3216573 * 0.0000000 1.3250181 * 4 CARBON 3.9829598 2.3107835 * 1.3250181 * 0.0000000 5 CARBON 1.8993834 * 1.6555526 * 2.2654044 * 2.3172049 * 6 OXYGEN 0.9601784 * 2.2914495 * 3.3326503 3.6141602 7 HYDROGEN 4.1498503 2.0402203 * 1.0771540 * 2.1063966 * 8 HYDROGEN 2.6612056 * 2.7324989 * 3.0832460 2.6633831 * 9 HYDROGEN 4.9270816 3.3687414 2.3385141 * 1.0618135 * CARBON OXYGEN HYDROGEN HYDROGEN 1 HYDROGEN 1.8993834 * 0.9601784 * 4.1498503 2.6612056 * 2 OXYGEN 1.6555526 * 2.2914495 * 2.0402203 * 2.7324989 * 3 CARBON 2.2654044 * 3.3326503 1.0771540 * 3.0832460 4 CARBON 2.3172049 * 3.6141602 2.1063966 * 2.6633831 * 5 CARBON 0.0000000 1.3115161 * 3.3084129 1.1007990 * 6 OXYGEN 1.3115161 * 0.0000000 4.2724870 1.7831677 * 7 HYDROGEN 3.3084129 4.2724870 0.0000000 4.1601184 8 HYDROGEN 1.1007990 * 1.7831677 * 4.1601184 0.0000000 9 HYDROGEN 3.1306597 4.4400701 2.9165095 * 3.1558338 HYDROGEN 1 HYDROGEN 4.9270816 2 OXYGEN 3.3687414 3 CARBON 2.3385141 * 4 CARBON 1.0618135 * 5 CARBON 3.1306597 6 OXYGEN 4.4400701 7 HYDROGEN 2.9165095 * 8 HYDROGEN 3.1558338 9 HYDROGEN 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.20 , TOTAL = 7708.6 SECONDS ( 128.5 MIN) WALL CLOCK TIME: STEP = 0.21 , TOTAL = 14608.4 SECONDS ( 243.5 MIN) CPU UTILIZATION: STEP = 95.93%, TOTAL = 52.77% CONDITION NUMBER OF OVERLAP MATRIX IS: 3.16902867E+00 ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.53 , TOTAL = 7709.1 SECONDS ( 128.5 MIN) WALL CLOCK TIME: STEP = 0.53 , TOTAL = 14608.9 SECONDS ( 243.5 MIN) CPU UTILIZATION: STEP = 100.40%, TOTAL = 52.77% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.181010866 -265.181010866 0.012165 3.130E-04 1 0.0000 2 -265.181930568 -0.000919702 0.004979 2.149E-04 1 0.0000 3 -265.182095948 -0.000165380 0.001824 7.816E-05 1 0.0000 4 -265.182119006 -0.000023058 0.001173 9.318E-05 1 0.0000 5 -265.182128794 -0.000009788 0.000269 2.723E-05 1 0.0000 6 -265.182130041 -0.000001247 0.000160 1.717E-05 1 0.0000 7 -265.182130292 -0.000000251 0.000090 6.938E-06 1 0.0000 8 -265.182130361 -0.000000069 0.000020 3.637E-06 1 0.0000 9 -265.182130379 -0.000000019 0.000012 1.524E-06 1 0.0000 10 -265.182130385 -0.000000005 0.000011 2.632E-07 1 0.0000 11 -265.182130386 -0.000000001 0.000003 1.203E-08 1 0.0000 12 -265.182130386 0.000000000 0.000001 4.630E-10 1 0.0000 13 -265.182130386 0.000000000 0.000001 8.738E-11 1 0.0000 14 -265.182130386 0.000000000 0.000000 1.642E-11 1 0.0000 15 -265.182130386 0.000000000 0.000000 3.818E-12 1 0.0000 16 -265.182130386 0.000000000 0.000000 7.293E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1821303861 AFTER 16 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 17.99 , TOTAL = 7727.1 SECONDS ( 128.8 MIN) WALL CLOCK TIME: STEP = 30.21 , TOTAL = 14639.1 SECONDS ( 244.0 MIN) CPU UTILIZATION: STEP = 59.54%, TOTAL = 52.78% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.16 , TOTAL = 7727.2 SECONDS ( 128.8 MIN) WALL CLOCK TIME: STEP = 0.31 , TOTAL = 14639.4 SECONDS ( 244.0 MIN) CPU UTILIZATION: STEP = 50.85%, TOTAL = 52.78% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.17 , TOTAL = 7727.4 SECONDS ( 128.8 MIN) WALL CLOCK TIME: STEP = 0.30 , TOTAL = 14639.7 SECONDS ( 244.0 MIN) CPU UTILIZATION: STEP = 57.02%, TOTAL = 52.78% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.182192126 -265.182192126 0.000073 2.182E-08 1 0.0000 2 -265.182192151 -0.000000025 0.000024 3.969E-09 1 0.0000 3 -265.182192156 -0.000000005 0.000007 2.407E-09 1 0.0000 4 -265.182192157 -0.000000001 0.000006 8.530E-10 1 0.0000 5 -265.182192157 0.000000000 0.000003 2.830E-10 1 0.0000 6 -265.182192157 0.000000000 0.000000 3.124E-10 1 0.0000 7 -265.182192157 0.000000000 0.000000 1.722E-10 1 0.0000 8 -265.182192157 0.000000000 0.000000 9.227E-11 1 0.0000 9 -265.182192157 0.000000000 0.000000 1.830E-11 1 0.0000 10 -265.182192157 0.000000000 0.000000 2.314E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1821921575 AFTER 10 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 11.08 , TOTAL = 7738.5 SECONDS ( 129.0 MIN) WALL CLOCK TIME: STEP = 21.47 , TOTAL = 14661.2 SECONDS ( 244.4 MIN) CPU UTILIZATION: STEP = 51.60%, TOTAL = 52.78% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.11 , TOTAL = 7738.6 SECONDS ( 129.0 MIN) WALL CLOCK TIME: STEP = 0.31 , TOTAL = 14661.5 SECONDS ( 244.4 MIN) CPU UTILIZATION: STEP = 35.10%, TOTAL = 52.78% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.12 , TOTAL = 7738.7 SECONDS ( 129.0 MIN) WALL CLOCK TIME: STEP = 0.32 , TOTAL = 14661.8 SECONDS ( 244.4 MIN) CPU UTILIZATION: STEP = 37.50%, TOTAL = 52.78% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.182253868 -265.182253868 0.000075 2.270E-08 1 0.0000 2 -265.182253895 -0.000000027 0.000024 4.078E-09 1 0.0000 3 -265.182253901 -0.000000005 0.000008 2.617E-09 1 0.0000 4 -265.182253902 -0.000000001 0.000006 9.856E-10 1 0.0000 5 -265.182253902 0.000000000 0.000003 3.507E-10 1 0.0000 6 -265.182253902 0.000000000 0.000001 4.082E-10 1 0.0000 7 -265.182253902 0.000000000 0.000000 2.048E-10 1 0.0000 8 -265.182253902 0.000000000 0.000000 1.088E-10 1 0.0000 9 -265.182253902 0.000000000 0.000000 1.841E-11 1 0.0000 10 -265.182253902 0.000000000 0.000000 2.664E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1822539019 AFTER 10 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 11.89 , TOTAL = 7750.6 SECONDS ( 129.2 MIN) WALL CLOCK TIME: STEP = 20.45 , TOTAL = 14682.3 SECONDS ( 244.7 MIN) CPU UTILIZATION: STEP = 58.14%, TOTAL = 52.79% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.31 , TOTAL = 7750.9 SECONDS ( 129.2 MIN) WALL CLOCK TIME: STEP = 0.31 , TOTAL = 14682.6 SECONDS ( 244.7 MIN) CPU UTILIZATION: STEP = 98.82%, TOTAL = 52.79% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.29 , TOTAL = 7751.2 SECONDS ( 129.2 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 14682.9 SECONDS ( 244.7 MIN) CPU UTILIZATION: STEP = 100.67%, TOTAL = 52.79% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.182068950 -265.182068950 0.000117 5.378E-08 1 0.0000 2 -265.182069016 -0.000000066 0.000039 1.099E-08 1 0.0000 3 -265.182069030 -0.000000014 0.000012 7.445E-09 1 0.0000 4 -265.182069032 -0.000000003 0.000010 2.624E-09 1 0.0000 5 -265.182069033 0.000000000 0.000004 8.924E-10 1 0.0000 6 -265.182069033 0.000000000 0.000001 1.078E-09 1 0.0000 7 -265.182069033 0.000000000 0.000001 5.655E-10 1 0.0000 8 -265.182069033 0.000000000 0.000000 2.981E-10 1 0.0000 9 -265.182069033 0.000000000 0.000000 5.056E-11 1 0.0000 10 -265.182069033 0.000000000 0.000000 6.613E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1820690327 AFTER 10 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 13.69 , TOTAL = 7764.9 SECONDS ( 129.4 MIN) WALL CLOCK TIME: STEP = 22.54 , TOTAL = 14705.4 SECONDS ( 245.1 MIN) CPU UTILIZATION: STEP = 60.75%, TOTAL = 52.80% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.17 , TOTAL = 7765.1 SECONDS ( 129.4 MIN) WALL CLOCK TIME: STEP = 0.33 , TOTAL = 14705.7 SECONDS ( 245.1 MIN) CPU UTILIZATION: STEP = 51.60%, TOTAL = 52.80% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.17 , TOTAL = 7765.2 SECONDS ( 129.4 MIN) WALL CLOCK TIME: STEP = 0.30 , TOTAL = 14706.1 SECONDS ( 245.1 MIN) CPU UTILIZATION: STEP = 56.66%, TOTAL = 52.80% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.182007594 -265.182007594 0.000033 6.572E-09 1 0.0000 2 -265.182007601 -0.000000006 0.000009 8.533E-10 1 0.0000 3 -265.182007602 -0.000000001 0.000003 2.982E-10 1 0.0000 4 -265.182007602 0.000000000 0.000002 9.379E-11 1 0.0000 5 -265.182007602 0.000000000 0.000001 5.392E-11 1 0.0000 6 -265.182007602 0.000000000 0.000000 2.114E-11 1 0.0000 7 -265.182007602 0.000000000 0.000000 1.924E-11 1 0.0000 8 -265.182007602 0.000000000 0.000000 6.219E-12 1 0.0000 9 -265.182007602 0.000000000 0.000000 3.470E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1820076017 AFTER 9 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 8.99 , TOTAL = 7774.2 SECONDS ( 129.6 MIN) WALL CLOCK TIME: STEP = 18.18 , TOTAL = 14724.2 SECONDS ( 245.4 MIN) CPU UTILIZATION: STEP = 49.46%, TOTAL = 52.80% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.29 , TOTAL = 7774.5 SECONDS ( 129.6 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 14724.5 SECONDS ( 245.4 MIN) CPU UTILIZATION: STEP = 100.17%, TOTAL = 52.80% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.30 , TOTAL = 7774.8 SECONDS ( 129.6 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 14724.8 SECONDS ( 245.4 MIN) CPU UTILIZATION: STEP = 104.14%, TOTAL = 52.80% Norm(a2) = 0.1680710231 Norm(b2) = 0.1910023348 Norm(a1) = 0.1338086353 Norm(b1) = 0.2049428493 Alpha(a2,b2) = 0.3124086788 Alpha(a1,b1) = 0.7663597159 Alpha(a1,a2) = 0.6791569267 Alpha(b1,b2) = 0.7404878738 Alpha(a1,b2) = 0.8523820747 Alpha(a2,b1) = 0.7549369035 Lambda 1 = -0.0803172778 Lambda 2 = 0.1812762313 Lambda sc = 0.0014222394 Lambda = 0.0014222394 DELTA ENERGY IS 0.000629086128 NSERCH=126 ENERGY= -265.2641965 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 HYDROGEN 1.0 0.0049121 0.0047249 0.0000000 2 OXYGEN 8.0 0.0648136 0.0462923 0.0000000 3 CARBON 6.0 -0.0572012 0.0240736 0.0000000 4 CARBON 6.0 0.0740359 -0.0190241 0.0000000 5 CARBON 6.0 -0.0077579 -0.0272097 0.0000000 6 OXYGEN 8.0 -0.0162219 -0.0348235 0.0000000 7 HYDROGEN 1.0 -0.0022262 -0.0199113 0.0000000 8 HYDROGEN 1.0 -0.0337794 0.0244239 0.0000000 9 HYDROGEN 1.0 -0.0265751 0.0014540 0.0000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 SYM.CRD. 2.2473750 0.0172740 2 SYM.CRD. -0.1604080 0.0073851 3 SYM.CRD. 0.1824385 0.0044199 4 SYM.CRD. -0.3767921 0.0812542 5 SYM.CRD. -3.4238071 -0.0066771 6 SYM.CRD. -1.4699576 0.0583008 7 SYM.CRD. 0.0000000 0.0000000 8 SYM.CRD. 0.0000000 0.0000000 9 SYM.CRD. -0.6408342 -0.0758661 10 SYM.CRD. 0.3173083 -0.0209305 11 SYM.CRD. 0.0000000 0.0000000 12 SYM.CRD. -0.7566545 -0.0110795 13 SYM.CRD. -0.0771375 0.0244289 14 SYM.CRD. 0.2971773 -0.0098388 15 SYM.CRD. -0.0196784 0.0281662 16 SYM.CRD. -0.1477586 -0.0296675 17 SYM.CRD. 0.0643761 0.0247007 18 SYM.CRD. 0.0000000 0.0000000 19 SYM.CRD. 0.7298496 0.0180387 20 SYM.CRD. 0.0000000 0.0000000 21 SYM.CRD. 0.0000000 0.0000000 MAXIMUM GRADIENT = 0.0812542 RMS GRADIENT = 0.0308895 HESSIAN UPDATED USING THE BFGS FORMULA RADIUS OF STEP TAKEN= 0.11127 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00051028 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000011 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 5 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 6 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 7 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 8 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 9 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 10 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 11 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 12 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 13 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 14 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 15 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 16 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 17 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 18 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 19 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.01572772 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.19696758 TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.70 , TOTAL = 7775.5 SECONDS ( 129.6 MIN) WALL CLOCK TIME: STEP = 0.69 , TOTAL = 14725.5 SECONDS ( 245.4 MIN) CPU UTILIZATION: STEP = 100.83%, TOTAL = 52.80% NSERCH= 127 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -1.5017249990 0.7381831418 0.0000000000 OXYGEN 8.0 0.2391231091 -0.5327636781 0.0000000000 CARBON 6.0 0.9117759647 -1.6799049217 0.0000000000 CARBON 6.0 0.3009567631 -2.8594493607 0.0000000000 CARBON 6.0 -1.2714117252 -1.1628367185 0.0000000000 OXYGEN 8.0 -2.0104214232 -0.0750541412 0.0000000000 HYDROGEN 1.0 1.9839651911 -1.5897284450 0.0000000000 HYDROGEN 1.0 -2.1223774545 -1.8564535691 0.0000000000 HYDROGEN 1.0 0.1856654698 -3.9154668829 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -1.5017249990 0.7381831418 0.0000000000 OXYGEN 8.0 0.2391231091 -0.5327636781 0.0000000000 CARBON 6.0 0.9117759647 -1.6799049217 0.0000000000 CARBON 6.0 0.3009567631 -2.8594493607 0.0000000000 CARBON 6.0 -1.2714117252 -1.1628367185 0.0000000000 OXYGEN 8.0 -2.0104214232 -0.0750541412 0.0000000000 HYDROGEN 1.0 1.9839651911 -1.5897284450 0.0000000000 HYDROGEN 1.0 -2.1223774545 -1.8564535691 0.0000000000 HYDROGEN 1.0 0.1856654698 -3.9154668829 0.0000000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 1 2 4.0731631 2.1554252 2 STRETCH 1 6 1.8126865 0.9592325 3 STRETCH 2 3 2.5129767 1.3298101 4 STRETCH 3 4 2.5101545 1.3283167 5 STRETCH 3 7 2.0332973 1.0759747 6 STRETCH 4 5 4.3712908 2.3131877 7 STRETCH 4 9 2.0074415 1.0622924 8 STRETCH 5 6 2.4851199 1.3150689 9 STRETCH 5 8 2.0746119 1.0978374 10 BEND 1 2 3 2.7317615 156.5184020 11 BEND 1 6 5 1.9858718 113.7820703 12 BEND 2 1 6 1.4991441 85.8946292 13 BEND 2 3 4 2.1334330 122.2367059 14 BEND 2 3 7 2.0172283 115.5786688 15 BEND 3 4 5 1.2252296 70.2004852 16 BEND 3 4 9 2.7725174 158.8535435 17 BEND 4 3 7 2.1325240 122.1846253 18 BEND 4 5 6 2.9909307 171.3677074 19 BEND 4 5 8 1.6343289 93.6401455 20 BEND 5 4 9 2.2854383 130.9459713 21 BEND 6 5 8 1.6579257 94.9921471 22 TORSION 1 2 3 4 0.0000000 0.0000009 23 TORSION 1 6 5 4 0.0000000 0.0000000 24 TORSION 2 1 6 5 0.0000000 0.0000009 25 TORSION 2 3 4 5 0.0000000 0.0000000 26 TORSION 3 2 1 6 0.0000000 0.0000009 27 TORSION 3 4 5 6 0.0000000 0.0000000 28 TORSION 7 3 4 9 0.0000000 0.0000000 29 TORSION 8 5 4 9 0.0000000 0.0000000 30 PLA.BEND 1 2 3 7 0.0000000 0.0000000 31 PLA.BEND 1 6 5 8 0.0000000 0.0000000 32 PLA.BEND 2 3 4 9 0.0000000 0.0000000 33 PLA.BEND 3 4 5 8 0.0000000 0.0000000 34 PLA.BEND 5 4 3 7 0.0000000 0.0000000 35 PLA.BEND 6 5 4 9 0.0000000 0.0000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ HYDROGEN OXYGEN CARBON CARBON 1 HYDROGEN 0.0000000 2.1554252 * 3.4164509 4.0240056 2 OXYGEN 2.1554252 * 0.0000000 1.3298101 * 2.3275072 * 3 CARBON 3.4164509 1.3298101 * 0.0000000 1.3283167 * 4 CARBON 4.0240056 2.3275072 * 1.3283167 * 0.0000000 5 CARBON 1.9149206 * 1.6366758 * 2.2435837 * 2.3131877 * 6 OXYGEN 0.9592325 * 2.2956369 * 3.3338842 3.6187464 7 HYDROGEN 4.1915640 2.0400119 * 1.0759747 * 2.1082477 * 8 HYDROGEN 2.6678360 * 2.7071830 * 3.0392855 2.6226989 * 9 HYDROGEN 4.9501258 3.3831256 2.3505263 * 1.0622924 * CARBON OXYGEN HYDROGEN HYDROGEN 1 HYDROGEN 1.9149206 * 0.9592325 * 4.1915640 2.6678360 * 2 OXYGEN 1.6366758 * 2.2956369 * 2.0400119 * 2.7071830 * 3 CARBON 2.2435837 * 3.3338842 1.0759747 * 3.0392855 4 CARBON 2.3131877 * 3.6187464 2.1082477 * 2.6226989 * 5 CARBON 0.0000000 1.3150689 * 3.2832477 1.0978374 * 6 OXYGEN 1.3150689 * 0.0000000 4.2719273 1.7849140 * 7 HYDROGEN 3.2832477 4.2719273 0.0000000 4.1149960 8 HYDROGEN 1.0978374 * 1.7849140 * 4.1149960 0.0000000 9 HYDROGEN 3.1144898 4.4239765 2.9398880 * 3.0929918 HYDROGEN 1 HYDROGEN 4.9501258 2 OXYGEN 3.3831256 3 CARBON 2.3505263 * 4 CARBON 1.0622924 * 5 CARBON 3.1144898 6 OXYGEN 4.4239765 7 HYDROGEN 2.9398880 * 8 HYDROGEN 3.0929918 9 HYDROGEN 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.20 , TOTAL = 7775.7 SECONDS ( 129.6 MIN) WALL CLOCK TIME: STEP = 0.21 , TOTAL = 14725.7 SECONDS ( 245.4 MIN) CPU UTILIZATION: STEP = 95.76%, TOTAL = 52.80% CONDITION NUMBER OF OVERLAP MATRIX IS: 3.17292791E+00 ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.54 , TOTAL = 7776.3 SECONDS ( 129.6 MIN) WALL CLOCK TIME: STEP = 0.56 , TOTAL = 14726.3 SECONDS ( 245.4 MIN) CPU UTILIZATION: STEP = 97.15%, TOTAL = 52.81% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.181856066 -265.181856066 0.011446 2.651E-04 1 0.0000 2 -265.182677682 -0.000821616 0.003878 1.566E-04 1 0.0000 3 -265.182811710 -0.000134028 0.001818 5.024E-05 1 0.0000 4 -265.182828541 -0.000016831 0.000868 7.722E-05 1 0.0000 5 -265.182835024 -0.000006482 0.000272 1.444E-05 1 0.0000 6 -265.182835791 -0.000000767 0.000113 9.515E-06 1 0.0000 7 -265.182835963 -0.000000173 0.000048 6.910E-06 1 0.0000 8 -265.182836006 -0.000000042 0.000017 2.536E-06 1 0.0000 9 -265.182836016 -0.000000010 0.000017 1.178E-06 1 0.0000 10 -265.182836020 -0.000000004 0.000009 1.042E-07 1 0.0000 11 -265.182836020 -0.000000001 0.000004 9.330E-10 1 0.0000 12 -265.182836021 0.000000000 0.000001 3.193E-10 1 0.0000 13 -265.182836021 0.000000000 0.000001 1.807E-10 1 0.0000 14 -265.182836021 0.000000000 0.000000 2.821E-11 1 0.0000 15 -265.182836021 0.000000000 0.000000 3.021E-12 1 0.0000 16 -265.182836021 0.000000000 0.000000 9.924E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1828360206 AFTER 16 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 17.28 , TOTAL = 7793.5 SECONDS ( 129.9 MIN) WALL CLOCK TIME: STEP = 34.04 , TOTAL = 14760.3 SECONDS ( 246.0 MIN) CPU UTILIZATION: STEP = 50.76%, TOTAL = 52.80% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.29 , TOTAL = 7793.8 SECONDS ( 129.9 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 14760.6 SECONDS ( 246.0 MIN) CPU UTILIZATION: STEP = 100.87%, TOTAL = 52.80% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.32 , TOTAL = 7794.1 SECONDS ( 129.9 MIN) WALL CLOCK TIME: STEP = 0.31 , TOTAL = 14760.9 SECONDS ( 246.0 MIN) CPU UTILIZATION: STEP = 103.21%, TOTAL = 52.80% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.182897594 -265.182897594 0.000037 1.056E-08 1 0.0000 2 -265.182897603 -0.000000009 0.000019 3.540E-09 1 0.0000 3 -265.182897605 -0.000000002 0.000006 1.737E-09 1 0.0000 4 -265.182897605 0.000000000 0.000003 1.360E-10 1 0.0000 5 -265.182897605 0.000000000 0.000001 7.166E-11 1 0.0000 6 -265.182897605 0.000000000 0.000000 3.535E-11 1 0.0000 7 -265.182897605 0.000000000 0.000000 6.762E-12 1 0.0000 8 -265.182897605 0.000000000 0.000000 4.446E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1828976053 AFTER 8 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 9.87 , TOTAL = 7804.0 SECONDS ( 130.1 MIN) WALL CLOCK TIME: STEP = 15.96 , TOTAL = 14776.9 SECONDS ( 246.3 MIN) CPU UTILIZATION: STEP = 61.85%, TOTAL = 52.81% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.14 , TOTAL = 7804.2 SECONDS ( 130.1 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 14777.2 SECONDS ( 246.3 MIN) CPU UTILIZATION: STEP = 48.50%, TOTAL = 52.81% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.18 , TOTAL = 7804.3 SECONDS ( 130.1 MIN) WALL CLOCK TIME: STEP = 0.33 , TOTAL = 14777.5 SECONDS ( 246.3 MIN) CPU UTILIZATION: STEP = 55.20%, TOTAL = 52.81% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.182959110 -265.182959110 0.000040 1.135E-08 1 0.0000 2 -265.182959121 -0.000000011 0.000019 4.065E-09 1 0.0000 3 -265.182959123 -0.000000002 0.000007 1.994E-09 1 0.0000 4 -265.182959123 -0.000000001 0.000003 1.930E-10 1 0.0000 5 -265.182959123 0.000000000 0.000001 1.281E-10 1 0.0000 6 -265.182959123 0.000000000 0.000000 6.266E-11 1 0.0000 7 -265.182959123 0.000000000 0.000000 2.022E-11 1 0.0000 8 -265.182959123 0.000000000 0.000000 1.441E-11 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1829591233 AFTER 8 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 9.97 , TOTAL = 7814.3 SECONDS ( 130.2 MIN) WALL CLOCK TIME: STEP = 16.30 , TOTAL = 14793.8 SECONDS ( 246.6 MIN) CPU UTILIZATION: STEP = 61.15%, TOTAL = 52.82% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.28 , TOTAL = 7814.6 SECONDS ( 130.2 MIN) WALL CLOCK TIME: STEP = 0.28 , TOTAL = 14794.1 SECONDS ( 246.6 MIN) CPU UTILIZATION: STEP = 99.80%, TOTAL = 52.82% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.29 , TOTAL = 7814.9 SECONDS ( 130.2 MIN) WALL CLOCK TIME: STEP = 0.28 , TOTAL = 14794.3 SECONDS ( 246.6 MIN) CPU UTILIZATION: STEP = 105.03%, TOTAL = 52.82% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.182774968 -265.182774968 0.000083 3.279E-08 1 0.0000 2 -265.182775009 -0.000000041 0.000036 9.400E-09 1 0.0000 3 -265.182775018 -0.000000008 0.000012 6.120E-09 1 0.0000 4 -265.182775019 -0.000000002 0.000006 8.155E-10 1 0.0000 5 -265.182775020 0.000000000 0.000001 4.553E-10 1 0.0000 6 -265.182775020 0.000000000 0.000001 4.683E-10 1 0.0000 7 -265.182775020 0.000000000 0.000000 1.315E-10 1 0.0000 8 -265.182775020 0.000000000 0.000000 1.700E-10 1 0.0000 9 -265.182775020 0.000000000 0.000000 2.184E-11 1 0.0000 10 -265.182775020 0.000000000 0.000000 3.386E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1827750196 AFTER 10 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 11.68 , TOTAL = 7826.6 SECONDS ( 130.4 MIN) WALL CLOCK TIME: STEP = 19.80 , TOTAL = 14814.1 SECONDS ( 246.9 MIN) CPU UTILIZATION: STEP = 59.00%, TOTAL = 52.83% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.33 , TOTAL = 7826.9 SECONDS ( 130.4 MIN) WALL CLOCK TIME: STEP = 0.34 , TOTAL = 14814.5 SECONDS ( 246.9 MIN) CPU UTILIZATION: STEP = 97.15%, TOTAL = 52.83% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.30 , TOTAL = 7827.2 SECONDS ( 130.5 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 14814.8 SECONDS ( 246.9 MIN) CPU UTILIZATION: STEP = 101.99%, TOTAL = 52.83% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.182713929 -265.182713929 0.000012 6.058E-09 1 0.0000 2 -265.182713931 -0.000000002 0.000008 4.186E-09 1 0.0000 3 -265.182713931 0.000000000 0.000003 4.757E-10 1 0.0000 4 -265.182713931 0.000000000 0.000001 2.716E-10 1 0.0000 5 -265.182713931 0.000000000 0.000001 2.322E-10 1 0.0000 6 -265.182713931 0.000000000 0.000000 6.656E-11 1 0.0000 7 -265.182713931 0.000000000 0.000000 3.588E-11 1 0.0000 8 -265.182713931 0.000000000 0.000000 8.171E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1827139310 AFTER 8 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 9.18 , TOTAL = 7836.4 SECONDS ( 130.6 MIN) WALL CLOCK TIME: STEP = 18.32 , TOTAL = 14833.1 SECONDS ( 247.2 MIN) CPU UTILIZATION: STEP = 50.11%, TOTAL = 52.83% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.14 , TOTAL = 7836.5 SECONDS ( 130.6 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 14833.4 SECONDS ( 247.2 MIN) CPU UTILIZATION: STEP = 48.69%, TOTAL = 52.83% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.18 , TOTAL = 7836.7 SECONDS ( 130.6 MIN) WALL CLOCK TIME: STEP = 0.32 , TOTAL = 14833.7 SECONDS ( 247.2 MIN) CPU UTILIZATION: STEP = 56.24%, TOTAL = 52.83% Norm(a2) = 0.1357471422 Norm(b2) = 0.1937178893 Norm(a1) = 0.1680710231 Norm(b1) = 0.1910023348 Alpha(a2,b2) = 0.6898944496 Alpha(a1,b1) = 0.3124086788 Alpha(a1,a2) = 0.9436787434 Alpha(b1,b2) = 0.9141416753 Alpha(a1,b2) = 0.5464933479 Alpha(a2,b1) = 0.5621470132 Lambda 1 = -0.4456645392 Lambda 2 = 1.8141843451 Lambda sc = 0.0000000000 Lambda = -0.4456645392 DELTA ENERGY IS 0.000883409113 NSERCH=127 ENERGY= -265.2649477 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 HYDROGEN 1.0 -0.0000912 0.0049113 0.0000000 2 OXYGEN 8.0 0.0573112 0.0071074 0.0000000 3 CARBON 6.0 -0.0468194 0.0416502 0.0000000 4 CARBON 6.0 0.0822611 -0.0243119 0.0000000 5 CARBON 6.0 -0.0046399 -0.0155777 0.0000000 6 OXYGEN 8.0 -0.0253181 -0.0158221 0.0000000 7 HYDROGEN 1.0 -0.0037915 -0.0204946 0.0000000 8 HYDROGEN 1.0 -0.0323491 0.0216228 0.0000000 9 HYDROGEN 1.0 -0.0265632 0.0009145 0.0000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 SYM.CRD. 2.2352839 0.0231662 2 SYM.CRD. -0.1868668 0.0141236 3 SYM.CRD. 0.1694364 0.0157658 4 SYM.CRD. -0.3864201 0.0513517 5 SYM.CRD. -3.4439856 -0.0040511 6 SYM.CRD. -1.4711023 0.0352094 7 SYM.CRD. 0.0000000 0.0000000 8 SYM.CRD. 0.0000000 0.0000000 9 SYM.CRD. -0.6504779 -0.0596650 10 SYM.CRD. 0.3384144 -0.0240322 11 SYM.CRD. 0.0000000 0.0000000 12 SYM.CRD. -0.7785760 -0.0281828 13 SYM.CRD. -0.0854575 0.0141149 14 SYM.CRD. 0.3181651 -0.0141137 15 SYM.CRD. -0.0133956 0.0362289 16 SYM.CRD. -0.1567193 -0.0121595 17 SYM.CRD. 0.0671065 0.0201743 18 SYM.CRD. 0.0000000 0.0000000 19 SYM.CRD. 0.7470127 0.0229820 20 SYM.CRD. 0.0000000 0.0000000 21 SYM.CRD. 0.0000000 0.0000000 MAXIMUM GRADIENT = 0.0596650 RMS GRADIENT = 0.0244983 HESSIAN UPDATED USING THE BFGS FORMULA RADIUS OF STEP TAKEN= 0.10443 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00047054 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000007 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 5 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.01493838 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.19914948 TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.07 , TOTAL = 7836.8 SECONDS ( 130.6 MIN) WALL CLOCK TIME: STEP = 0.16 , TOTAL = 14833.9 SECONDS ( 247.2 MIN) CPU UTILIZATION: STEP = 43.57%, TOTAL = 52.83% NSERCH= 128 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -1.4605775194 0.7235495895 0.0000000000 OXYGEN 8.0 0.2376064229 -0.5409921278 0.0000000000 CARBON 6.0 0.9140829220 -1.6756524496 0.0000000000 CARBON 6.0 0.3057309002 -2.8532381143 0.0000000000 CARBON 6.0 -1.2903166087 -1.1694861763 0.0000000000 OXYGEN 8.0 -2.0031786412 -0.0701028536 0.0000000000 HYDROGEN 1.0 1.9881506014 -1.5847416053 0.0000000000 HYDROGEN 1.0 -2.1597341618 -1.8440800354 0.0000000000 HYDROGEN 1.0 0.2275958508 -3.9115985282 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -1.4605775194 0.7235495895 0.0000000000 OXYGEN 8.0 0.2376064229 -0.5409921278 0.0000000000 CARBON 6.0 0.9140829220 -1.6756524496 0.0000000000 CARBON 6.0 0.3057309002 -2.8532381143 0.0000000000 CARBON 6.0 -1.2903166087 -1.1694861763 0.0000000000 OXYGEN 8.0 -2.0031786412 -0.0701028536 0.0000000000 HYDROGEN 1.0 1.9881506014 -1.5847416053 0.0000000000 HYDROGEN 1.0 -2.1597341618 -1.8440800354 0.0000000000 HYDROGEN 1.0 0.2275958508 -3.9115985282 0.0000000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 1 2 4.0010879 2.1172847 2 STRETCH 1 6 1.8167926 0.9614053 3 STRETCH 2 3 2.4963520 1.3210127 4 STRETCH 3 4 2.5047248 1.3254434 5 STRETCH 3 7 2.0369512 1.0779082 6 STRETCH 4 5 4.3841595 2.3199975 7 STRETCH 4 9 2.0054542 1.0612407 8 STRETCH 5 6 2.4760574 1.3102732 9 STRETCH 5 8 2.0795263 1.1004380 10 BEND 1 2 3 2.7484760 157.4760743 11 BEND 1 6 5 1.9666430 112.6803429 12 BEND 2 1 6 1.5304182 87.6865040 13 BEND 2 3 4 2.1271303 121.8755915 14 BEND 2 3 7 2.0239715 115.9650227 15 BEND 3 4 5 1.2355105 70.7895397 16 BEND 3 4 9 2.7384387 156.9009782 17 BEND 4 3 7 2.1320835 122.1593858 18 BEND 4 5 6 2.9581925 169.4919477 19 BEND 4 5 8 1.6695788 95.6598183 20 BEND 5 4 9 2.3092361 132.3094822 21 BEND 6 5 8 1.6554140 94.8482340 22 TORSION 1 2 3 4 0.0000000 0.0000000 23 TORSION 1 6 5 4 0.0000000 0.0000000 24 TORSION 2 1 6 5 0.0000000 0.0000000 25 TORSION 2 3 4 5 0.0000000 0.0000009 26 TORSION 3 2 1 6 0.0000000 0.0000000 27 TORSION 3 4 5 6 0.0000000 0.0000000 28 TORSION 7 3 4 9 0.0000000 0.0000000 29 TORSION 8 5 4 9 0.0000000 0.0000000 30 PLA.BEND 1 2 3 7 0.0000000 0.0000000 31 PLA.BEND 1 6 5 8 0.0000000 0.0000000 32 PLA.BEND 2 3 4 9 0.0000000 0.0000000 33 PLA.BEND 3 4 5 8 0.0000000 0.0000000 34 PLA.BEND 5 4 3 7 0.0000000 0.0000000 35 PLA.BEND 6 5 4 9 0.0000000 0.0000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ HYDROGEN OXYGEN CARBON CARBON 1 HYDROGEN 0.0000000 2.1172847 * 3.3756751 3.9891422 2 OXYGEN 2.1172847 * 0.0000000 1.3210127 * 2.3132493 * 3 CARBON 3.3756751 1.3210127 * 0.0000000 1.3254434 * 4 CARBON 3.9891422 2.3132493 * 1.3254434 * 0.0000000 5 CARBON 1.9006770 * 1.6521361 * 2.2617651 * 2.3199975 * 6 OXYGEN 0.9614053 * 2.2897280 * 3.3298956 3.6162004 7 HYDROGEN 4.1499318 2.0380917 * 1.0779082 * 2.1070404 * 8 HYDROGEN 2.6611167 * 2.7286040 * 3.0784281 2.6640041 * 9 HYDROGEN 4.9330039 3.3706213 2.3389569 * 1.0612407 * CARBON OXYGEN HYDROGEN HYDROGEN 1 HYDROGEN 1.9006770 * 0.9614053 * 4.1499318 2.6611167 * 2 OXYGEN 1.6521361 * 2.2897280 * 2.0380917 * 2.7286040 * 3 CARBON 2.2617651 * 3.3298956 1.0779082 * 3.0784281 4 CARBON 2.3199975 * 3.6162004 2.1070404 * 2.6640041 * 5 CARBON 0.0000000 1.3102732 * 3.3046610 1.1004380 * 6 OXYGEN 1.3102732 * 0.0000000 4.2690561 1.7808719 * 7 HYDROGEN 3.3046610 4.2690561 0.0000000 4.1559842 8 HYDROGEN 1.1004380 * 1.7808719 * 4.1559842 0.0000000 9 HYDROGEN 3.1342046 4.4422341 2.9178444 * 3.1581604 HYDROGEN 1 HYDROGEN 4.9330039 2 OXYGEN 3.3706213 3 CARBON 2.3389569 * 4 CARBON 1.0612407 * 5 CARBON 3.1342046 6 OXYGEN 4.4422341 7 HYDROGEN 2.9178444 * 8 HYDROGEN 3.1581604 9 HYDROGEN 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.11 , TOTAL = 7836.9 SECONDS ( 130.6 MIN) WALL CLOCK TIME: STEP = 0.21 , TOTAL = 14834.1 SECONDS ( 247.2 MIN) CPU UTILIZATION: STEP = 51.29%, TOTAL = 52.83% CONDITION NUMBER OF OVERLAP MATRIX IS: 3.16875601E+00 ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.31 , TOTAL = 7837.2 SECONDS ( 130.6 MIN) WALL CLOCK TIME: STEP = 0.61 , TOTAL = 14834.7 SECONDS ( 247.2 MIN) CPU UTILIZATION: STEP = 51.00%, TOTAL = 52.83% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.181294022 -265.181294022 0.010890 2.222E-04 1 0.0000 2 -265.182001398 -0.000707376 0.003097 1.168E-04 1 0.0000 3 -265.182105995 -0.000104597 0.001579 3.471E-05 1 0.0000 4 -265.182117643 -0.000011648 0.000675 5.844E-05 1 0.0000 5 -265.182122183 -0.000004540 0.000326 1.068E-05 1 0.0000 6 -265.182122792 -0.000000609 0.000118 5.373E-06 1 0.0000 7 -265.182122950 -0.000000158 0.000047 4.859E-06 1 0.0000 8 -265.182122987 -0.000000037 0.000029 1.274E-06 1 0.0000 9 -265.182122996 -0.000000008 0.000011 7.224E-07 1 0.0000 10 -265.182122999 -0.000000003 0.000006 1.499E-07 1 0.0000 11 -265.182122999 -0.000000001 0.000003 1.792E-08 1 0.0000 12 -265.182123000 0.000000000 0.000001 5.675E-10 1 0.0000 13 -265.182123000 0.000000000 0.000001 4.580E-11 1 0.0000 14 -265.182123000 0.000000000 0.000000 1.058E-11 1 0.0000 15 -265.182123000 0.000000000 0.000000 2.040E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1821229996 AFTER 15 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 15.27 , TOTAL = 7852.4 SECONDS ( 130.9 MIN) WALL CLOCK TIME: STEP = 29.44 , TOTAL = 14864.1 SECONDS ( 247.7 MIN) CPU UTILIZATION: STEP = 51.88%, TOTAL = 52.83% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.15 , TOTAL = 7852.6 SECONDS ( 130.9 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 14864.4 SECONDS ( 247.7 MIN) CPU UTILIZATION: STEP = 51.96%, TOTAL = 52.83% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.17 , TOTAL = 7852.8 SECONDS ( 130.9 MIN) WALL CLOCK TIME: STEP = 0.32 , TOTAL = 14864.7 SECONDS ( 247.7 MIN) CPU UTILIZATION: STEP = 53.11%, TOTAL = 52.83% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.182184658 -265.182184658 0.000076 2.367E-08 1 0.0000 2 -265.182184686 -0.000000028 0.000024 4.116E-09 1 0.0000 3 -265.182184691 -0.000000006 0.000008 2.486E-09 1 0.0000 4 -265.182184692 -0.000000001 0.000006 1.102E-09 1 0.0000 5 -265.182184692 0.000000000 0.000003 3.775E-10 1 0.0000 6 -265.182184693 0.000000000 0.000001 3.494E-10 1 0.0000 7 -265.182184693 0.000000000 0.000000 2.457E-10 1 0.0000 8 -265.182184693 0.000000000 0.000000 9.553E-11 1 0.0000 9 -265.182184693 0.000000000 0.000000 2.532E-11 1 0.0000 10 -265.182184693 0.000000000 0.000000 2.467E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1821846925 AFTER 10 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 9.38 , TOTAL = 7862.1 SECONDS ( 131.0 MIN) WALL CLOCK TIME: STEP = 19.71 , TOTAL = 14884.4 SECONDS ( 248.1 MIN) CPU UTILIZATION: STEP = 47.60%, TOTAL = 52.82% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.31 , TOTAL = 7862.5 SECONDS ( 131.0 MIN) WALL CLOCK TIME: STEP = 0.31 , TOTAL = 14884.7 SECONDS ( 248.1 MIN) CPU UTILIZATION: STEP = 99.21%, TOTAL = 52.82% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.31 , TOTAL = 7862.8 SECONDS ( 131.0 MIN) WALL CLOCK TIME: STEP = 0.30 , TOTAL = 14885.0 SECONDS ( 248.1 MIN) CPU UTILIZATION: STEP = 104.00%, TOTAL = 52.82% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.182246328 -265.182246328 0.000077 2.425E-08 1 0.0000 2 -265.182246357 -0.000000029 0.000024 4.181E-09 1 0.0000 3 -265.182246363 -0.000000006 0.000008 2.583E-09 1 0.0000 4 -265.182246363 -0.000000001 0.000006 1.235E-09 1 0.0000 5 -265.182246364 0.000000000 0.000003 4.434E-10 1 0.0000 6 -265.182246364 0.000000000 0.000001 3.911E-10 1 0.0000 7 -265.182246364 0.000000000 0.000000 2.807E-10 1 0.0000 8 -265.182246364 0.000000000 0.000000 9.972E-11 1 0.0000 9 -265.182246364 0.000000000 0.000000 2.701E-11 1 0.0000 10 -265.182246364 0.000000000 0.000000 2.548E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1822463637 AFTER 10 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 11.36 , TOTAL = 7874.1 SECONDS ( 131.2 MIN) WALL CLOCK TIME: STEP = 21.02 , TOTAL = 14906.1 SECONDS ( 248.4 MIN) CPU UTILIZATION: STEP = 54.05%, TOTAL = 52.83% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.28 , TOTAL = 7874.4 SECONDS ( 131.2 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 14906.3 SECONDS ( 248.4 MIN) CPU UTILIZATION: STEP = 97.01%, TOTAL = 52.83% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.28 , TOTAL = 7874.7 SECONDS ( 131.2 MIN) WALL CLOCK TIME: STEP = 0.28 , TOTAL = 14906.6 SECONDS ( 248.4 MIN) CPU UTILIZATION: STEP = 101.03%, TOTAL = 52.83% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.182061464 -265.182061464 0.000119 5.572E-08 1 0.0000 2 -265.182061532 -0.000000068 0.000039 1.100E-08 1 0.0000 3 -265.182061546 -0.000000015 0.000012 7.317E-09 1 0.0000 4 -265.182061549 -0.000000003 0.000010 2.954E-09 1 0.0000 5 -265.182061549 0.000000000 0.000004 9.850E-10 1 0.0000 6 -265.182061549 0.000000000 0.000001 1.070E-09 1 0.0000 7 -265.182061549 0.000000000 0.000001 6.629E-10 1 0.0000 8 -265.182061549 0.000000000 0.000000 2.934E-10 1 0.0000 9 -265.182061549 0.000000000 0.000000 6.132E-11 1 0.0000 10 -265.182061549 0.000000000 0.000000 6.820E-12 1 0.0000 11 -265.182061549 0.000000000 0.000000 5.626E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1820615494 AFTER 11 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 12.51 , TOTAL = 7887.2 SECONDS ( 131.5 MIN) WALL CLOCK TIME: STEP = 23.24 , TOTAL = 14929.9 SECONDS ( 248.8 MIN) CPU UTILIZATION: STEP = 53.82%, TOTAL = 52.83% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.10 , TOTAL = 7887.3 SECONDS ( 131.5 MIN) WALL CLOCK TIME: STEP = 0.28 , TOTAL = 14930.1 SECONDS ( 248.8 MIN) CPU UTILIZATION: STEP = 35.75%, TOTAL = 52.83% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.11 , TOTAL = 7887.4 SECONDS ( 131.5 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 14930.4 SECONDS ( 248.8 MIN) CPU UTILIZATION: STEP = 38.18%, TOTAL = 52.83% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.182000016 -265.182000016 0.000036 7.123E-09 1 0.0000 2 -265.182000023 -0.000000008 0.000011 8.781E-10 1 0.0000 3 -265.182000025 -0.000000001 0.000004 3.232E-10 1 0.0000 4 -265.182000025 0.000000000 0.000002 1.657E-10 1 0.0000 5 -265.182000025 0.000000000 0.000001 1.282E-10 1 0.0000 6 -265.182000025 0.000000000 0.000000 5.326E-11 1 0.0000 7 -265.182000025 0.000000000 0.000000 1.716E-11 1 0.0000 8 -265.182000025 0.000000000 0.000000 1.409E-11 1 0.0000 9 -265.182000025 0.000000000 0.000000 4.321E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1820000247 AFTER 9 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 11.25 , TOTAL = 7898.7 SECONDS ( 131.6 MIN) WALL CLOCK TIME: STEP = 17.61 , TOTAL = 14948.0 SECONDS ( 249.1 MIN) CPU UTILIZATION: STEP = 63.90%, TOTAL = 52.84% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.28 , TOTAL = 7898.9 SECONDS ( 131.6 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 14948.3 SECONDS ( 249.1 MIN) CPU UTILIZATION: STEP = 97.34%, TOTAL = 52.84% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.33 , TOTAL = 7899.3 SECONDS ( 131.7 MIN) WALL CLOCK TIME: STEP = 0.31 , TOTAL = 14948.6 SECONDS ( 249.1 MIN) CPU UTILIZATION: STEP = 105.39%, TOTAL = 52.84% Norm(a2) = 0.1783135146 Norm(b2) = 0.1921388808 Norm(a1) = 0.1357471422 Norm(b1) = 0.1937178893 Alpha(a2,b2) = 0.2883210224 Alpha(a1,b1) = 0.6898944496 Alpha(a1,a2) = 0.9309132699 Alpha(b1,b2) = 0.8917425932 Alpha(a1,b2) = 0.5463375439 Alpha(a2,b1) = 0.5709422924 Lambda 1 = -0.0463992299 Lambda 2 = 6.5182032418 Lambda sc = 0.0000000000 Lambda = -0.0463992299 DELTA ENERGY IS 0.000389264525 NSERCH=128 ENERGY= -265.2642193 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 HYDROGEN 1.0 0.0048678 0.0056084 0.0000000 2 OXYGEN 8.0 0.0686930 0.0403445 0.0000000 3 CARBON 6.0 -0.0596062 0.0313936 0.0000000 4 CARBON 6.0 0.0741571 -0.0232034 0.0000000 5 CARBON 6.0 -0.0093557 -0.0277240 0.0000000 6 OXYGEN 8.0 -0.0179224 -0.0328050 0.0000000 7 HYDROGEN 1.0 -0.0016238 -0.0197036 0.0000000 8 HYDROGEN 1.0 -0.0327140 0.0242355 0.0000000 9 HYDROGEN 1.0 -0.0264956 0.0018540 0.0000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 SYM.CRD. 2.2492216 0.0188501 2 SYM.CRD. -0.1604080 0.0071156 3 SYM.CRD. 0.1802653 0.0068930 4 SYM.CRD. -0.3775188 0.0818882 5 SYM.CRD. -3.4245740 -0.0051305 6 SYM.CRD. -1.4702999 0.0545568 7 SYM.CRD. 0.0000000 0.0000000 8 SYM.CRD. 0.0000000 0.0000000 9 SYM.CRD. -0.6415345 -0.0768549 10 SYM.CRD. 0.3207908 -0.0201954 11 SYM.CRD. 0.0000000 0.0000000 12 SYM.CRD. -0.7578654 -0.0107886 13 SYM.CRD. -0.0782787 0.0239544 14 SYM.CRD. 0.2972625 -0.0097933 15 SYM.CRD. -0.0199635 0.0317953 16 SYM.CRD. -0.1489526 -0.0267793 17 SYM.CRD. 0.0633512 0.0227857 18 SYM.CRD. 0.0000000 0.0000000 19 SYM.CRD. 0.7343562 0.0203212 20 SYM.CRD. 0.0000000 0.0000000 21 SYM.CRD. 0.0000000 0.0000000 MAXIMUM GRADIENT = 0.0818882 RMS GRADIENT = 0.0308010 HESSIAN UPDATED USING THE BFGS FORMULA RADIUS OF STEP TAKEN= 0.08172 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00034306 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000004 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.01075483 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.21436450 TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.16 , TOTAL = 7899.4 SECONDS ( 131.7 MIN) WALL CLOCK TIME: STEP = 0.17 , TOTAL = 14948.8 SECONDS ( 249.1 MIN) CPU UTILIZATION: STEP = 95.07%, TOTAL = 52.84% NSERCH= 129 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -1.4898100974 0.7322524445 0.0000000000 OXYGEN 8.0 0.2388626425 -0.5337450603 0.0000000000 CARBON 6.0 0.9139802745 -1.6790963047 0.0000000000 CARBON 6.0 0.3001052389 -2.8563422639 0.0000000000 CARBON 6.0 -1.2756795254 -1.1659693315 0.0000000000 OXYGEN 8.0 -2.0085411103 -0.0744247233 0.0000000000 HYDROGEN 1.0 1.9863809602 -1.5889693722 0.0000000000 HYDROGEN 1.0 -2.1271048682 -1.8587192106 0.0000000000 HYDROGEN 1.0 0.1850626647 -3.9117679386 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -1.4898100974 0.7322524445 0.0000000000 OXYGEN 8.0 0.2388626425 -0.5337450603 0.0000000000 CARBON 6.0 0.9139802745 -1.6790963047 0.0000000000 CARBON 6.0 0.3001052389 -2.8563422639 0.0000000000 CARBON 6.0 -1.2756795254 -1.1659693315 0.0000000000 OXYGEN 8.0 -2.0085411103 -0.0744247233 0.0000000000 HYDROGEN 1.0 1.9863809602 -1.5889693722 0.0000000000 HYDROGEN 1.0 -2.1271048682 -1.8587192106 0.0000000000 HYDROGEN 1.0 0.1850626647 -3.9117679386 0.0000000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 1 2 4.0490699 2.1426757 2 STRETCH 1 6 1.8123742 0.9590672 3 STRETCH 2 3 2.5124213 1.3295162 4 STRETCH 3 4 2.5089631 1.3276862 5 STRETCH 3 7 2.0336877 1.0761813 6 STRETCH 4 5 4.3670493 2.3109432 7 STRETCH 4 9 2.0062787 1.0616770 8 STRETCH 5 6 2.4845087 1.3147455 9 STRETCH 5 8 2.0742508 1.0976463 10 BEND 1 2 3 2.7355267 156.7341345 11 BEND 1 6 5 1.9788497 113.3797349 12 BEND 2 1 6 1.5101573 86.5256371 13 BEND 2 3 4 2.1283128 121.9433414 14 BEND 2 3 7 2.0195709 115.7128897 15 BEND 3 4 5 1.2309891 70.5304826 16 BEND 3 4 9 2.7695051 158.6809510 17 BEND 4 3 7 2.1353016 122.3437690 18 BEND 4 5 6 2.9825350 170.8866695 19 BEND 4 5 8 1.6381253 93.8576634 20 BEND 5 4 9 2.2826911 130.7885664 21 BEND 6 5 8 1.6625250 95.2556672 22 TORSION 1 2 3 4 0.0000000 0.0000000 23 TORSION 1 6 5 4 0.0000000 0.0000000 24 TORSION 2 1 6 5 0.0000000 0.0000000 25 TORSION 2 3 4 5 0.0000000 0.0000000 26 TORSION 3 2 1 6 0.0000000 0.0000000 27 TORSION 3 4 5 6 0.0000000 0.0000000 28 TORSION 7 3 4 9 0.0000000 0.0000000 29 TORSION 8 5 4 9 0.0000000 0.0000000 30 PLA.BEND 1 2 3 7 0.0000000 0.0000000 31 PLA.BEND 1 6 5 8 0.0000000 0.0000000 32 PLA.BEND 2 3 4 9 0.0000000 0.0000000 33 PLA.BEND 3 4 5 8 0.0000000 0.0000000 34 PLA.BEND 5 4 3 7 0.0000000 0.0000000 35 PLA.BEND 6 5 4 9 0.0000000 0.0000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ HYDROGEN OXYGEN CARBON CARBON 1 HYDROGEN 0.0000000 2.1426757 * 3.4048217 4.0102131 2 OXYGEN 2.1426757 * 0.0000000 1.3295162 * 2.3234045 * 3 CARBON 3.4048217 1.3295162 * 0.0000000 1.3276862 * 4 CARBON 4.0102131 2.3234045 * 1.3276862 * 0.0000000 5 CARBON 1.9102612 * 1.6412025 * 2.2489796 * 2.3109432 * 6 OXYGEN 0.9590672 * 2.2938611 * 3.3340819 3.6150952 7 HYDROGEN 4.1799492 2.0414011 * 1.0761813 * 2.1094454 * 8 HYDROGEN 2.6681977 * 2.7117077 * 3.0463853 2.6242333 * 9 HYDROGEN 4.9368132 3.3784513 2.3486472 * 1.0616770 * CARBON OXYGEN HYDROGEN HYDROGEN 1 HYDROGEN 1.9102612 * 0.9590672 * 4.1799492 2.6681977 * 2 OXYGEN 1.6412025 * 2.2938611 * 2.0414011 * 2.7117077 * 3 CARBON 2.2489796 * 3.3340819 1.0761813 * 3.0463853 4 CARBON 2.3109432 * 3.6150952 2.1094454 * 2.6242333 * 5 CARBON 0.0000000 1.3147455 * 3.2893719 1.0976463 * 6 OXYGEN 1.3147455 * 0.0000000 4.2723820 1.7882293 * 7 HYDROGEN 3.2893719 4.2723820 0.0000000 4.1223210 8 HYDROGEN 1.0976463 * 1.7882293 * 4.1223210 0.0000000 9 HYDROGEN 3.1101733 4.4200792 2.9394116 * 3.0921073 HYDROGEN 1 HYDROGEN 4.9368132 2 OXYGEN 3.3784513 3 CARBON 2.3486472 * 4 CARBON 1.0616770 * 5 CARBON 3.1101733 6 OXYGEN 4.4200792 7 HYDROGEN 2.9394116 * 8 HYDROGEN 3.0921073 9 HYDROGEN 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.25 , TOTAL = 7899.7 SECONDS ( 131.7 MIN) WALL CLOCK TIME: STEP = 0.25 , TOTAL = 14949.1 SECONDS ( 249.2 MIN) CPU UTILIZATION: STEP = 101.32%, TOTAL = 52.84% CONDITION NUMBER OF OVERLAP MATRIX IS: 3.17446168E+00 ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.49 , TOTAL = 7900.2 SECONDS ( 131.7 MIN) WALL CLOCK TIME: STEP = 0.49 , TOTAL = 14949.5 SECONDS ( 249.2 MIN) CPU UTILIZATION: STEP = 99.42%, TOTAL = 52.85% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.182463523 -265.182463523 0.008064 1.457E-04 1 0.0000 2 -265.182932785 -0.000469262 0.002304 7.150E-05 1 0.0000 3 -265.182999123 -0.000066338 0.001284 1.964E-05 1 0.0000 4 -265.183006179 -0.000007056 0.000500 2.707E-05 1 0.0000 5 -265.183009064 -0.000002885 0.000249 6.217E-06 1 0.0000 6 -265.183009476 -0.000000412 0.000061 4.792E-06 1 0.0000 7 -265.183009573 -0.000000097 0.000044 2.496E-06 1 0.0000 8 -265.183009595 -0.000000022 0.000016 9.224E-07 1 0.0000 9 -265.183009601 -0.000000006 0.000006 3.896E-07 1 0.0000 10 -265.183009603 -0.000000002 0.000005 1.138E-07 1 0.0000 11 -265.183009603 0.000000000 0.000002 1.248E-08 1 0.0000 12 -265.183009603 0.000000000 0.000001 4.125E-10 1 0.0000 13 -265.183009603 0.000000000 0.000000 2.742E-11 1 0.0000 14 -265.183009603 0.000000000 0.000000 6.615E-12 1 0.0000 15 -265.183009603 0.000000000 0.000000 1.378E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1830096032 AFTER 15 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 15.66 , TOTAL = 7915.8 SECONDS ( 131.9 MIN) WALL CLOCK TIME: STEP = 29.25 , TOTAL = 14978.8 SECONDS ( 249.6 MIN) CPU UTILIZATION: STEP = 53.55%, TOTAL = 52.85% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.09 , TOTAL = 7915.9 SECONDS ( 131.9 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 14979.1 SECONDS ( 249.7 MIN) CPU UTILIZATION: STEP = 31.30%, TOTAL = 52.85% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.14 , TOTAL = 7916.1 SECONDS ( 131.9 MIN) WALL CLOCK TIME: STEP = 0.35 , TOTAL = 14979.4 SECONDS ( 249.7 MIN) CPU UTILIZATION: STEP = 39.77%, TOTAL = 52.85% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.183071278 -265.183071278 0.000047 1.299E-08 1 0.0000 2 -265.183071290 -0.000000012 0.000021 3.370E-09 1 0.0000 3 -265.183071293 -0.000000003 0.000007 1.889E-09 1 0.0000 4 -265.183071293 -0.000000001 0.000003 2.121E-10 1 0.0000 5 -265.183071294 0.000000000 0.000001 9.348E-11 1 0.0000 6 -265.183071294 0.000000000 0.000000 7.178E-11 1 0.0000 7 -265.183071294 0.000000000 0.000000 1.598E-11 1 0.0000 8 -265.183071294 0.000000000 0.000000 1.800E-11 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1830712936 AFTER 8 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 8.29 , TOTAL = 7924.3 SECONDS ( 132.1 MIN) WALL CLOCK TIME: STEP = 15.81 , TOTAL = 14995.2 SECONDS ( 249.9 MIN) CPU UTILIZATION: STEP = 52.42%, TOTAL = 52.85% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.29 , TOTAL = 7924.6 SECONDS ( 132.1 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 14995.5 SECONDS ( 249.9 MIN) CPU UTILIZATION: STEP = 100.80%, TOTAL = 52.85% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.32 , TOTAL = 7925.0 SECONDS ( 132.1 MIN) WALL CLOCK TIME: STEP = 0.31 , TOTAL = 14995.8 SECONDS ( 249.9 MIN) CPU UTILIZATION: STEP = 104.21%, TOTAL = 52.85% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.183132908 -265.183132908 0.000050 1.375E-08 1 0.0000 2 -265.183132922 -0.000000014 0.000021 3.645E-09 1 0.0000 3 -265.183132925 -0.000000003 0.000007 2.203E-09 1 0.0000 4 -265.183132926 -0.000000001 0.000004 2.579E-10 1 0.0000 5 -265.183132926 0.000000000 0.000001 1.502E-10 1 0.0000 6 -265.183132926 0.000000000 0.000000 1.320E-10 1 0.0000 7 -265.183132926 0.000000000 0.000000 3.257E-11 1 0.0000 8 -265.183132926 0.000000000 0.000000 4.439E-11 1 0.0000 9 -265.183132926 0.000000000 0.000000 6.326E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1831329257 AFTER 9 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 9.43 , TOTAL = 7934.4 SECONDS ( 132.2 MIN) WALL CLOCK TIME: STEP = 17.96 , TOTAL = 15013.8 SECONDS ( 250.2 MIN) CPU UTILIZATION: STEP = 52.52%, TOTAL = 52.85% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.28 , TOTAL = 7934.7 SECONDS ( 132.2 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 15014.1 SECONDS ( 250.2 MIN) CPU UTILIZATION: STEP = 96.99%, TOTAL = 52.85% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.30 , TOTAL = 7935.0 SECONDS ( 132.2 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 15014.4 SECONDS ( 250.2 MIN) CPU UTILIZATION: STEP = 104.14%, TOTAL = 52.85% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.182948633 -265.182948633 0.000092 3.769E-08 1 0.0000 2 -265.182948679 -0.000000047 0.000037 9.464E-09 1 0.0000 3 -265.182948689 -0.000000010 0.000012 6.200E-09 1 0.0000 4 -265.182948691 -0.000000002 0.000007 1.105E-09 1 0.0000 5 -265.182948691 0.000000000 0.000002 4.993E-10 1 0.0000 6 -265.182948691 0.000000000 0.000001 5.685E-10 1 0.0000 7 -265.182948691 0.000000000 0.000000 1.930E-10 1 0.0000 8 -265.182948691 0.000000000 0.000000 2.053E-10 1 0.0000 9 -265.182948691 0.000000000 0.000000 3.002E-11 1 0.0000 10 -265.182948691 0.000000000 0.000000 4.003E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1829486912 AFTER 10 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 10.59 , TOTAL = 7945.6 SECONDS ( 132.4 MIN) WALL CLOCK TIME: STEP = 19.71 , TOTAL = 15034.1 SECONDS ( 250.6 MIN) CPU UTILIZATION: STEP = 53.73%, TOTAL = 52.85% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.18 , TOTAL = 7945.7 SECONDS ( 132.4 MIN) WALL CLOCK TIME: STEP = 0.35 , TOTAL = 15034.4 SECONDS ( 250.6 MIN) CPU UTILIZATION: STEP = 51.81%, TOTAL = 52.85% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.15 , TOTAL = 7945.9 SECONDS ( 132.4 MIN) WALL CLOCK TIME: STEP = 0.28 , TOTAL = 15034.7 SECONDS ( 250.6 MIN) CPU UTILIZATION: STEP = 53.17%, TOTAL = 52.85% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.182887690 -265.182887690 0.000012 5.417E-09 1 0.0000 2 -265.182887691 -0.000000002 0.000007 2.917E-09 1 0.0000 3 -265.182887691 0.000000000 0.000002 2.802E-10 1 0.0000 4 -265.182887691 0.000000000 0.000001 1.204E-10 1 0.0000 5 -265.182887691 0.000000000 0.000000 8.507E-11 1 0.0000 6 -265.182887691 0.000000000 0.000000 3.645E-11 1 0.0000 7 -265.182887691 0.000000000 0.000000 1.471E-11 1 0.0000 8 -265.182887692 0.000000000 0.000000 4.492E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1828876915 AFTER 8 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 8.51 , TOTAL = 7954.4 SECONDS ( 132.6 MIN) WALL CLOCK TIME: STEP = 17.79 , TOTAL = 15052.5 SECONDS ( 250.9 MIN) CPU UTILIZATION: STEP = 47.83%, TOTAL = 52.84% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.29 , TOTAL = 7954.7 SECONDS ( 132.6 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 15052.8 SECONDS ( 250.9 MIN) CPU UTILIZATION: STEP = 100.81%, TOTAL = 52.85% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.32 , TOTAL = 7955.0 SECONDS ( 132.6 MIN) WALL CLOCK TIME: STEP = 0.31 , TOTAL = 15053.1 SECONDS ( 250.9 MIN) CPU UTILIZATION: STEP = 103.87%, TOTAL = 52.85% Norm(a2) = 0.1421542582 Norm(b2) = 0.1910082332 Norm(a1) = 0.1783135146 Norm(b1) = 0.1921388808 Alpha(a2,b2) = 0.5864332761 Alpha(a1,b1) = 0.2883210224 Alpha(a1,a2) = 0.9664075726 Alpha(b1,b2) = 0.9334066287 Alpha(a1,b2) = 0.4974435569 Alpha(a2,b1) = 0.4512805355 Lambda 1 = -0.2858017297 Lambda 2 = 0.6600042680 Lambda sc = 0.0000000000 Lambda = -0.2858017297 DELTA ENERGY IS 0.001137251302 NSERCH=129 ENERGY= -265.2650609 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 HYDROGEN 1.0 0.0007383 0.0042739 0.0000000 2 OXYGEN 8.0 0.0640462 0.0192037 0.0000000 3 CARBON 6.0 -0.0505387 0.0417943 0.0000000 4 CARBON 6.0 0.0775278 -0.0279514 0.0000000 5 CARBON 6.0 -0.0082234 -0.0235577 0.0000000 6 OXYGEN 8.0 -0.0234723 -0.0162838 0.0000000 7 HYDROGEN 1.0 -0.0030583 -0.0201578 0.0000000 8 HYDROGEN 1.0 -0.0304595 0.0209622 0.0000000 9 HYDROGEN 1.0 -0.0265601 0.0017166 0.0000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 SYM.CRD. 2.2347585 0.0214080 2 SYM.CRD. -0.1868668 0.0093949 3 SYM.CRD. 0.1734006 0.0131853 4 SYM.CRD. -0.3842492 0.0650617 5 SYM.CRD. -3.4382424 -0.0057698 6 SYM.CRD. -1.4711582 0.0382246 7 SYM.CRD. 0.0000000 0.0000000 8 SYM.CRD. 0.0000000 0.0000000 9 SYM.CRD. -0.6472174 -0.0675065 10 SYM.CRD. 0.3310336 -0.0230995 11 SYM.CRD. 0.0000000 0.0000000 12 SYM.CRD. -0.7723587 -0.0197366 13 SYM.CRD. -0.0816527 0.0206903 14 SYM.CRD. 0.3117180 -0.0096203 15 SYM.CRD. -0.0162723 0.0368405 16 SYM.CRD. -0.1541527 -0.0149494 17 SYM.CRD. 0.0679146 0.0213609 18 SYM.CRD. 0.0000000 0.0000000 19 SYM.CRD. 0.7415444 0.0223284 20 SYM.CRD. 0.0000000 0.0000000 21 SYM.CRD. 0.0000000 0.0000000 MAXIMUM GRADIENT = 0.0675065 RMS GRADIENT = 0.0267121 HESSIAN UPDATED USING THE BFGS FORMULA RADIUS OF STEP TAKEN= 0.06769 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00029947 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 5 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00696199 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.25105456 TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.18 , TOTAL = 7955.2 SECONDS ( 132.6 MIN) WALL CLOCK TIME: STEP = 0.17 , TOTAL = 15053.3 SECONDS ( 250.9 MIN) CPU UTILIZATION: STEP = 103.07%, TOTAL = 52.85% NSERCH= 130 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -1.5084279930 0.7326847733 0.0000000000 OXYGEN 8.0 0.2409040171 -0.5265839597 0.0000000000 CARBON 6.0 0.9158608020 -1.6823262303 0.0000000000 CARBON 6.0 0.2926527886 -2.8561842620 0.0000000000 CARBON 6.0 -1.2639902045 -1.1653974927 0.0000000000 OXYGEN 8.0 -2.0131368361 -0.0785851932 0.0000000000 HYDROGEN 1.0 1.9863216018 -1.5941821769 0.0000000000 HYDROGEN 1.0 -2.0969339216 -1.8761646118 0.0000000000 HYDROGEN 1.0 0.1412695539 -3.9073961509 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -1.5084279930 0.7326847733 0.0000000000 OXYGEN 8.0 0.2409040171 -0.5265839597 0.0000000000 CARBON 6.0 0.9158608020 -1.6823262303 0.0000000000 CARBON 6.0 0.2926527886 -2.8561842620 0.0000000000 CARBON 6.0 -1.2639902045 -1.1653974927 0.0000000000 OXYGEN 8.0 -2.0131368361 -0.0785851932 0.0000000000 HYDROGEN 1.0 1.9863216018 -1.5941821769 0.0000000000 HYDROGEN 1.0 -2.0969339216 -1.8761646118 0.0000000000 HYDROGEN 1.0 0.1412695539 -3.9073961509 0.0000000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 1 2 4.0731904 2.1554397 2 STRETCH 1 6 1.8055439 0.9554528 3 STRETCH 2 3 2.5292038 1.3383971 4 STRETCH 3 4 2.5115098 1.3290338 5 STRETCH 3 7 2.0297238 1.0740837 6 STRETCH 4 5 4.3430398 2.2982379 7 STRETCH 4 9 2.0069952 1.0620562 8 STRETCH 5 6 2.4944252 1.3199930 9 STRETCH 5 8 2.0692156 1.0949818 10 BEND 1 2 3 2.7232990 156.0335377 11 BEND 1 6 5 1.9815527 113.5346078 12 BEND 2 1 6 1.5033945 86.1381620 13 BEND 2 3 4 2.1249534 121.7508589 14 BEND 2 3 7 2.0172134 115.5778117 15 BEND 3 4 5 1.2321794 70.5986801 16 BEND 3 4 9 2.7965522 160.2306383 17 BEND 4 3 7 2.1410186 122.6713295 18 BEND 4 5 6 3.0009916 171.9441535 19 BEND 4 5 8 1.6084922 92.1598163 20 BEND 5 4 9 2.2544537 129.1706816 21 BEND 6 5 8 1.6737015 95.8960302 22 TORSION 1 2 3 4 0.0000000 0.0000000 23 TORSION 1 6 5 4 0.0000000 0.0000000 24 TORSION 2 1 6 5 0.0000000 0.0000000 25 TORSION 2 3 4 5 0.0000000 0.0000000 26 TORSION 3 2 1 6 0.0000000 0.0000000 27 TORSION 3 4 5 6 0.0000000 0.0000000 28 TORSION 7 3 4 9 0.0000000 0.0000000 29 TORSION 8 5 4 9 0.0000000 0.0000000 30 PLA.BEND 1 2 3 7 0.0000000 0.0000000 31 PLA.BEND 1 6 5 8 0.0000000 0.0000000 32 PLA.BEND 2 3 4 9 0.0000000 0.0000000 33 PLA.BEND 3 4 5 8 0.0000000 0.0000000 34 PLA.BEND 5 4 3 7 0.0000000 0.0000000 35 PLA.BEND 6 5 4 9 0.0000000 0.0000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ HYDROGEN OXYGEN CARBON CARBON 1 HYDROGEN 0.0000000 2.1554397 * 3.4219080 4.0154543 2 OXYGEN 2.1554397 * 0.0000000 1.3383971 * 2.3301750 * 3 CARBON 3.4219080 1.3383971 * 0.0000000 1.3290338 * 4 CARBON 4.0154543 2.3301750 * 1.3290338 * 0.0000000 5 CARBON 1.9137571 * 1.6348668 * 2.2403048 * 2.2982379 * 6 OXYGEN 0.9554528 * 2.2981303 * 3.3393132 3.6099477 7 HYDROGEN 4.1985217 2.0460324 * 1.0740837 * 2.1121466 * 8 HYDROGEN 2.6744035 * 2.6994174 * 3.0190239 2.5827433 * 9 HYDROGEN 4.9246170 3.3822800 2.3560407 * 1.0620562 * CARBON OXYGEN HYDROGEN HYDROGEN 1 HYDROGEN 1.9137571 * 0.9554528 * 4.1985217 2.6744035 * 2 OXYGEN 1.6348668 * 2.2981303 * 2.0460324 * 2.6994174 * 3 CARBON 2.2403048 * 3.3393132 1.0740837 * 3.0190239 4 CARBON 2.2982379 * 3.6099477 2.1121466 * 2.5827433 * 5 CARBON 0.0000000 1.3199930 * 3.2784727 1.0949818 * 6 OXYGEN 1.3199930 * 0.0000000 4.2769968 1.7995315 * 7 HYDROGEN 3.2784727 4.2769968 0.0000000 4.0929805 8 HYDROGEN 1.0949818 * 1.7995315 * 4.0929805 0.0000000 9 HYDROGEN 3.0811218 4.3933200 2.9589147 * 3.0224917 HYDROGEN 1 HYDROGEN 4.9246170 2 OXYGEN 3.3822800 3 CARBON 2.3560407 * 4 CARBON 1.0620562 * 5 CARBON 3.0811218 6 OXYGEN 4.3933200 7 HYDROGEN 2.9589147 * 8 HYDROGEN 3.0224917 9 HYDROGEN 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.20 , TOTAL = 7955.4 SECONDS ( 132.6 MIN) WALL CLOCK TIME: STEP = 0.21 , TOTAL = 15053.5 SECONDS ( 250.9 MIN) CPU UTILIZATION: STEP = 95.98%, TOTAL = 52.85% CONDITION NUMBER OF OVERLAP MATRIX IS: 3.18063407E+00 ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.46 , TOTAL = 7955.8 SECONDS ( 132.6 MIN) WALL CLOCK TIME: STEP = 0.46 , TOTAL = 15053.9 SECONDS ( 250.9 MIN) CPU UTILIZATION: STEP = 99.78%, TOTAL = 52.85% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.183220538 -265.183220538 0.006155 1.071E-04 1 0.0000 2 -265.183574215 -0.000353677 0.001744 4.401E-05 1 0.0000 3 -265.183617515 -0.000043300 0.000955 1.004E-05 1 0.0000 4 -265.183621416 -0.000003901 0.000484 7.176E-06 1 0.0000 5 -265.183623066 -0.000001650 0.000154 5.223E-06 1 0.0000 6 -265.183623332 -0.000000266 0.000062 2.376E-06 1 0.0000 7 -265.183623380 -0.000000048 0.000028 1.779E-06 1 0.0000 8 -265.183623395 -0.000000015 0.000013 3.760E-07 1 0.0000 9 -265.183623398 -0.000000003 0.000006 1.866E-07 1 0.0000 10 -265.183623399 -0.000000001 0.000003 6.650E-08 1 0.0000 11 -265.183623399 0.000000000 0.000002 1.067E-08 1 0.0000 12 -265.183623399 0.000000000 0.000001 5.646E-10 1 0.0000 13 -265.183623399 0.000000000 0.000000 1.340E-11 1 0.0000 14 -265.183623399 0.000000000 0.000000 3.913E-12 1 0.0000 15 -265.183623399 0.000000000 0.000000 7.997E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1836233992 AFTER 15 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 15.26 , TOTAL = 7971.1 SECONDS ( 132.9 MIN) WALL CLOCK TIME: STEP = 29.17 , TOTAL = 15083.1 SECONDS ( 251.4 MIN) CPU UTILIZATION: STEP = 52.32%, TOTAL = 52.85% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.32 , TOTAL = 7971.4 SECONDS ( 132.9 MIN) WALL CLOCK TIME: STEP = 0.31 , TOTAL = 15083.4 SECONDS ( 251.4 MIN) CPU UTILIZATION: STEP = 102.08%, TOTAL = 52.85% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.32 , TOTAL = 7971.8 SECONDS ( 132.9 MIN) WALL CLOCK TIME: STEP = 0.31 , TOTAL = 15083.7 SECONDS ( 251.4 MIN) CPU UTILIZATION: STEP = 103.53%, TOTAL = 52.85% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.183685418 -265.183685418 0.000043 1.213E-08 1 0.0000 2 -265.183685429 -0.000000011 0.000021 3.226E-09 1 0.0000 3 -265.183685431 -0.000000002 0.000006 1.754E-09 1 0.0000 4 -265.183685432 0.000000000 0.000003 2.005E-10 1 0.0000 5 -265.183685432 0.000000000 0.000001 7.191E-11 1 0.0000 6 -265.183685432 0.000000000 0.000000 4.953E-11 1 0.0000 7 -265.183685432 0.000000000 0.000000 9.790E-12 1 0.0000 8 -265.183685432 0.000000000 0.000000 7.845E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1836854320 AFTER 8 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 7.31 , TOTAL = 7979.1 SECONDS ( 133.0 MIN) WALL CLOCK TIME: STEP = 16.30 , TOTAL = 15100.0 SECONDS ( 251.7 MIN) CPU UTILIZATION: STEP = 44.85%, TOTAL = 52.84% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.31 , TOTAL = 7979.4 SECONDS ( 133.0 MIN) WALL CLOCK TIME: STEP = 0.31 , TOTAL = 15100.3 SECONDS ( 251.7 MIN) CPU UTILIZATION: STEP = 98.82%, TOTAL = 52.84% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.30 , TOTAL = 7979.7 SECONDS ( 133.0 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 15100.6 SECONDS ( 251.7 MIN) CPU UTILIZATION: STEP = 104.12%, TOTAL = 52.84% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.183747386 -265.183747386 0.000044 1.238E-08 1 0.0000 2 -265.183747397 -0.000000011 0.000021 3.324E-09 1 0.0000 3 -265.183747400 -0.000000002 0.000007 1.864E-09 1 0.0000 4 -265.183747400 -0.000000001 0.000003 2.058E-10 1 0.0000 5 -265.183747400 0.000000000 0.000001 8.886E-11 1 0.0000 6 -265.183747400 0.000000000 0.000000 6.490E-11 1 0.0000 7 -265.183747400 0.000000000 0.000000 1.317E-11 1 0.0000 8 -265.183747400 0.000000000 0.000000 1.325E-11 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1837474004 AFTER 8 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 8.12 , TOTAL = 7987.8 SECONDS ( 133.1 MIN) WALL CLOCK TIME: STEP = 16.24 , TOTAL = 15116.9 SECONDS ( 251.9 MIN) CPU UTILIZATION: STEP = 49.99%, TOTAL = 52.84% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.18 , TOTAL = 7988.0 SECONDS ( 133.1 MIN) WALL CLOCK TIME: STEP = 0.35 , TOTAL = 15117.2 SECONDS ( 252.0 MIN) CPU UTILIZATION: STEP = 51.51%, TOTAL = 52.84% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.19 , TOTAL = 7988.2 SECONDS ( 133.1 MIN) WALL CLOCK TIME: STEP = 0.36 , TOTAL = 15117.6 SECONDS ( 252.0 MIN) CPU UTILIZATION: STEP = 53.06%, TOTAL = 52.84% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.183563181 -265.183563181 0.000084 3.343E-08 1 0.0000 2 -265.183563221 -0.000000040 0.000037 8.523E-09 1 0.0000 3 -265.183563229 -0.000000009 0.000011 5.082E-09 1 0.0000 4 -265.183563231 -0.000000002 0.000006 8.971E-10 1 0.0000 5 -265.183563231 0.000000000 0.000002 3.503E-10 1 0.0000 6 -265.183563231 0.000000000 0.000001 3.505E-10 1 0.0000 7 -265.183563231 0.000000000 0.000000 1.159E-10 1 0.0000 8 -265.183563231 0.000000000 0.000000 1.230E-10 1 0.0000 9 -265.183563231 0.000000000 0.000000 2.813E-11 1 0.0000 10 -265.183563231 0.000000000 0.000000 4.457E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1835632313 AFTER 10 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 11.80 , TOTAL = 8000.0 SECONDS ( 133.3 MIN) WALL CLOCK TIME: STEP = 20.22 , TOTAL = 15137.8 SECONDS ( 252.3 MIN) CPU UTILIZATION: STEP = 58.35%, TOTAL = 52.85% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.34 , TOTAL = 8000.3 SECONDS ( 133.3 MIN) WALL CLOCK TIME: STEP = 0.35 , TOTAL = 15138.2 SECONDS ( 252.3 MIN) CPU UTILIZATION: STEP = 97.26%, TOTAL = 52.85% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.34 , TOTAL = 8000.6 SECONDS ( 133.3 MIN) WALL CLOCK TIME: STEP = 0.33 , TOTAL = 15138.5 SECONDS ( 252.3 MIN) CPU UTILIZATION: STEP = 102.69%, TOTAL = 52.85% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.183502975 -265.183502975 0.000012 5.547E-09 1 0.0000 2 -265.183502976 -0.000000001 0.000007 3.667E-09 1 0.0000 3 -265.183502977 0.000000000 0.000003 2.557E-10 1 0.0000 4 -265.183502977 0.000000000 0.000001 1.584E-10 1 0.0000 5 -265.183502977 0.000000000 0.000000 1.231E-10 1 0.0000 6 -265.183502977 0.000000000 0.000000 4.032E-11 1 0.0000 7 -265.183502977 0.000000000 0.000000 2.320E-11 1 0.0000 8 -265.183502977 0.000000000 0.000000 6.321E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1835029766 AFTER 8 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 9.80 , TOTAL = 8010.4 SECONDS ( 133.5 MIN) WALL CLOCK TIME: STEP = 17.03 , TOTAL = 15155.5 SECONDS ( 252.6 MIN) CPU UTILIZATION: STEP = 57.56%, TOTAL = 52.85% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.35 , TOTAL = 8010.8 SECONDS ( 133.5 MIN) WALL CLOCK TIME: STEP = 0.35 , TOTAL = 15155.9 SECONDS ( 252.6 MIN) CPU UTILIZATION: STEP = 100.71%, TOTAL = 52.86% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.29 , TOTAL = 8011.1 SECONDS ( 133.5 MIN) WALL CLOCK TIME: STEP = 0.28 , TOTAL = 15156.1 SECONDS ( 252.6 MIN) CPU UTILIZATION: STEP = 102.08%, TOTAL = 52.86% Norm(a2) = 0.1360364869 Norm(b2) = 0.1909364043 Norm(a1) = 0.1421542582 Norm(b1) = 0.1910082332 Alpha(a2,b2) = 0.6065965346 Alpha(a1,b1) = 0.5864332761 Alpha(a1,a2) = 0.9952022325 Alpha(b1,b2) = 0.9954716462 Alpha(a1,b2) = 0.5664277744 Alpha(a2,b1) = 0.6185354962 Lambda 1 = -0.2766426828 Lambda 2 = 0.5025764335 Lambda sc = 0.6051058960 Lambda = 0.6051058960 DELTA ENERGY IS 0.002587907307 NSERCH=130 ENERGY= -265.2635176 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 HYDROGEN 1.0 0.0042492 0.0039220 0.0000000 2 OXYGEN 8.0 0.0837835 0.1310380 0.0000000 3 CARBON 6.0 -0.0622524 0.0027122 0.0000000 4 CARBON 6.0 0.0406561 -0.0173988 0.0000000 5 CARBON 6.0 -0.0051390 -0.0728326 0.0000000 6 OXYGEN 8.0 0.0053250 -0.0513507 0.0000000 7 HYDROGEN 1.0 -0.0042994 -0.0208488 0.0000000 8 HYDROGEN 1.0 -0.0369967 0.0233071 0.0000000 9 HYDROGEN 1.0 -0.0253265 0.0014517 0.0000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 SYM.CRD. 2.2185931 0.0050511 2 SYM.CRD. -0.2133257 -0.0154749 3 SYM.CRD. 0.1700719 -0.0261444 4 SYM.CRD. -0.3897079 0.1531039 5 SYM.CRD. -3.4456249 -0.0221245 6 SYM.CRD. -1.4730094 0.0972382 7 SYM.CRD. 0.0000000 0.0000000 8 SYM.CRD. 0.0000000 0.0000000 9 SYM.CRD. -0.6506809 -0.1139590 10 SYM.CRD. 0.3328177 -0.0196720 11 SYM.CRD. 0.0000000 0.0000000 12 SYM.CRD. -0.7803518 0.0296728 13 SYM.CRD. -0.0801214 0.0574751 14 SYM.CRD. 0.3213015 0.0170248 15 SYM.CRD. -0.0150603 0.0221507 16 SYM.CRD. -0.1586705 -0.0582471 17 SYM.CRD. 0.0731758 0.0319818 18 SYM.CRD. 0.0000000 0.0000000 19 SYM.CRD. 0.7419452 -0.0031242 20 SYM.CRD. 0.0000000 0.0000000 21 SYM.CRD. 0.0000000 0.0000000 MAXIMUM GRADIENT = 0.1531039 RMS GRADIENT = 0.0521433 HESSIAN UPDATED USING THE BFGS FORMULA RADIUS OF STEP TAKEN= 0.07394 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00031047 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 5 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 6 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 7 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 8 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 9 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00859919 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.24715656 TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.35 , TOTAL = 8011.4 SECONDS ( 133.5 MIN) WALL CLOCK TIME: STEP = 0.35 , TOTAL = 15156.5 SECONDS ( 252.6 MIN) CPU UTILIZATION: STEP = 99.30%, TOTAL = 52.86% NSERCH= 131 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -1.4859764189 0.7288878148 0.0000000000 OXYGEN 8.0 0.2386676748 -0.5352536435 0.0000000000 CARBON 6.0 0.9168320516 -1.6781807088 0.0000000000 CARBON 6.0 0.2987580958 -2.8519045740 0.0000000000 CARBON 6.0 -1.2792499168 -1.1694574716 0.0000000000 OXYGEN 8.0 -2.0066518175 -0.0739038472 0.0000000000 HYDROGEN 1.0 1.9885217259 -1.5918487018 0.0000000000 HYDROGEN 1.0 -2.1322343227 -1.8604870247 0.0000000000 HYDROGEN 1.0 0.1819241317 -3.9102885125 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -1.4859764189 0.7288878148 0.0000000000 OXYGEN 8.0 0.2386676748 -0.5352536435 0.0000000000 CARBON 6.0 0.9168320516 -1.6781807088 0.0000000000 CARBON 6.0 0.2987580958 -2.8519045740 0.0000000000 CARBON 6.0 -1.2792499168 -1.1694574716 0.0000000000 OXYGEN 8.0 -2.0066518175 -0.0739038472 0.0000000000 HYDROGEN 1.0 1.9885217259 -1.5918487018 0.0000000000 HYDROGEN 1.0 -2.1322343227 -1.8604870247 0.0000000000 HYDROGEN 1.0 0.1819241317 -3.9102885125 0.0000000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 1 2 4.0408559 2.1383290 2 STRETCH 1 6 1.8081995 0.9568580 3 STRETCH 2 3 2.5114090 1.3289805 4 STRETCH 3 4 2.5067506 1.3265154 5 STRETCH 3 7 2.0317604 1.0751614 6 STRETCH 4 5 4.3589788 2.3066724 7 STRETCH 4 9 2.0122048 1.0648130 8 STRETCH 5 6 2.4850804 1.3150480 9 STRETCH 5 8 2.0744890 1.0977724 10 BEND 1 2 3 2.7388408 156.9240203 11 BEND 1 6 5 1.9800904 113.4508238 12 BEND 2 1 6 1.5136499 86.7257483 13 BEND 2 3 4 2.1213772 121.5459605 14 BEND 2 3 7 2.0259340 116.0774684 15 BEND 3 4 5 1.2380715 70.9362712 16 BEND 3 4 9 2.7668421 158.5283745 17 BEND 4 3 7 2.1358741 122.3765711 18 BEND 4 5 6 2.9743408 170.4171760 19 BEND 4 5 8 1.6432851 94.1533031 20 BEND 5 4 9 2.2782717 130.5353543 21 BEND 6 5 8 1.6655593 95.4295209 22 TORSION 1 2 3 4 0.0000000 0.0000000 23 TORSION 1 6 5 4 0.0000000 0.0000000 24 TORSION 2 1 6 5 0.0000000 0.0000000 25 TORSION 2 3 4 5 0.0000000 0.0000000 26 TORSION 3 2 1 6 0.0000000 0.0000000 27 TORSION 3 4 5 6 0.0000000 0.0000000 28 TORSION 7 3 4 9 0.0000000 0.0000000 29 TORSION 8 5 4 9 0.0000000 0.0000000 30 PLA.BEND 1 2 3 7 0.0000000 0.0000000 31 PLA.BEND 1 6 5 8 0.0000000 0.0000000 32 PLA.BEND 2 3 4 9 0.0000000 0.0000000 33 PLA.BEND 3 4 5 8 0.0000000 0.0000000 34 PLA.BEND 5 4 3 7 0.0000000 0.0000000 35 PLA.BEND 6 5 4 9 0.0000000 0.0000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ HYDROGEN OXYGEN CARBON CARBON 1 HYDROGEN 0.0000000 2.1383290 * 3.4010980 4.0009188 2 OXYGEN 2.1383290 * 0.0000000 1.3289805 * 2.3174301 * 3 CARBON 3.4010980 1.3289805 * 0.0000000 1.3265154 * 4 CARBON 4.0009188 2.3174301 * 1.3265154 * 0.0000000 5 CARBON 1.9095682 * 1.6450800 * 2.2542350 * 2.3066724 * 6 OXYGEN 0.9568580 * 2.2922267 * 3.3347357 3.6100143 7 HYDROGEN 4.1782718 2.0441092 * 1.0751614 * 2.1078524 * 8 HYDROGEN 2.6688034 * 2.7161406 * 3.0545116 2.6253824 * 9 HYDROGEN 4.9298934 3.3755118 2.3499776 * 1.0648130 * CARBON OXYGEN HYDROGEN HYDROGEN 1 HYDROGEN 1.9095682 * 0.9568580 * 4.1782718 2.6688034 * 2 OXYGEN 1.6450800 * 2.2922267 * 2.0441092 * 2.7161406 * 3 CARBON 2.2542350 * 3.3347357 1.0751614 * 3.0545116 4 CARBON 2.3066724 * 3.6100143 2.1078524 * 2.6253824 * 5 CARBON 0.0000000 1.3150480 * 3.2949576 1.0977724 * 6 OXYGEN 1.3150480 * 0.0000000 4.2738236 1.7909915 * 7 HYDROGEN 3.2949576 4.2738236 0.0000000 4.1295032 8 HYDROGEN 1.0977724 * 1.7909915 * 4.1295032 0.0000000 9 HYDROGEN 3.1059917 4.4167536 2.9392104 * 3.0914423 HYDROGEN 1 HYDROGEN 4.9298934 2 OXYGEN 3.3755118 3 CARBON 2.3499776 * 4 CARBON 1.0648130 * 5 CARBON 3.1059917 6 OXYGEN 4.4167536 7 HYDROGEN 2.9392104 * 8 HYDROGEN 3.0914423 9 HYDROGEN 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.20 , TOTAL = 8011.6 SECONDS ( 133.5 MIN) WALL CLOCK TIME: STEP = 0.21 , TOTAL = 15156.7 SECONDS ( 252.6 MIN) CPU UTILIZATION: STEP = 95.89%, TOTAL = 52.86% CONDITION NUMBER OF OVERLAP MATRIX IS: 3.17639540E+00 ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.57 , TOTAL = 8012.2 SECONDS ( 133.5 MIN) WALL CLOCK TIME: STEP = 0.56 , TOTAL = 15157.3 SECONDS ( 252.6 MIN) CPU UTILIZATION: STEP = 102.36%, TOTAL = 52.86% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.182510719 -265.182510719 0.008336 1.538E-04 1 0.0000 2 -265.182982880 -0.000472161 0.002436 8.112E-05 1 0.0000 3 -265.183053317 -0.000070437 0.001320 2.271E-05 1 0.0000 4 -265.183061225 -0.000007909 0.000516 2.920E-05 1 0.0000 5 -265.183064429 -0.000003203 0.000231 8.512E-06 1 0.0000 6 -265.183064862 -0.000000434 0.000077 5.811E-06 1 0.0000 7 -265.183064967 -0.000000105 0.000052 2.530E-06 1 0.0000 8 -265.183064994 -0.000000026 0.000017 1.033E-06 1 0.0000 9 -265.183065000 -0.000000007 0.000007 5.136E-07 1 0.0000 10 -265.183065002 -0.000000002 0.000006 1.360E-07 1 0.0000 11 -265.183065003 -0.000000001 0.000002 1.156E-08 1 0.0000 12 -265.183065003 0.000000000 0.000001 2.193E-10 1 0.0000 13 -265.183065003 0.000000000 0.000000 3.453E-11 1 0.0000 14 -265.183065003 0.000000000 0.000000 7.382E-12 1 0.0000 15 -265.183065003 0.000000000 0.000000 1.734E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1830650030 AFTER 15 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 16.95 , TOTAL = 8029.1 SECONDS ( 133.8 MIN) WALL CLOCK TIME: STEP = 30.11 , TOTAL = 15187.4 SECONDS ( 253.1 MIN) CPU UTILIZATION: STEP = 56.29%, TOTAL = 52.87% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.34 , TOTAL = 8029.5 SECONDS ( 133.8 MIN) WALL CLOCK TIME: STEP = 0.35 , TOTAL = 15187.7 SECONDS ( 253.1 MIN) CPU UTILIZATION: STEP = 97.51%, TOTAL = 52.87% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.30 , TOTAL = 8029.8 SECONDS ( 133.8 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 15188.0 SECONDS ( 253.1 MIN) CPU UTILIZATION: STEP = 102.72%, TOTAL = 52.87% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.183126761 -265.183126761 0.000057 1.621E-08 1 0.0000 2 -265.183126778 -0.000000017 0.000022 3.493E-09 1 0.0000 3 -265.183126782 -0.000000004 0.000007 2.025E-09 1 0.0000 4 -265.183126783 -0.000000001 0.000004 3.910E-10 1 0.0000 5 -265.183126783 0.000000000 0.000001 1.357E-10 1 0.0000 6 -265.183126783 0.000000000 0.000000 1.348E-10 1 0.0000 7 -265.183126783 0.000000000 0.000000 4.771E-11 1 0.0000 8 -265.183126783 0.000000000 0.000000 4.583E-11 1 0.0000 9 -265.183126783 0.000000000 0.000000 1.057E-11 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1831267827 AFTER 9 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 8.73 , TOTAL = 8038.5 SECONDS ( 134.0 MIN) WALL CLOCK TIME: STEP = 18.19 , TOTAL = 15206.2 SECONDS ( 253.4 MIN) CPU UTILIZATION: STEP = 47.98%, TOTAL = 52.86% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.27 , TOTAL = 8038.8 SECONDS ( 134.0 MIN) WALL CLOCK TIME: STEP = 0.27 , TOTAL = 15206.5 SECONDS ( 253.4 MIN) CPU UTILIZATION: STEP = 99.45%, TOTAL = 52.86% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.30 , TOTAL = 8039.1 SECONDS ( 134.0 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 15206.8 SECONDS ( 253.4 MIN) CPU UTILIZATION: STEP = 104.12%, TOTAL = 52.87% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.183188492 -265.183188492 0.000059 1.693E-08 1 0.0000 2 -265.183188511 -0.000000019 0.000022 3.629E-09 1 0.0000 3 -265.183188514 -0.000000004 0.000007 2.250E-09 1 0.0000 4 -265.183188515 -0.000000001 0.000004 4.224E-10 1 0.0000 5 -265.183188515 0.000000000 0.000001 1.832E-10 1 0.0000 6 -265.183188515 0.000000000 0.000000 2.065E-10 1 0.0000 7 -265.183188515 0.000000000 0.000000 6.811E-11 1 0.0000 8 -265.183188515 0.000000000 0.000000 7.184E-11 1 0.0000 9 -265.183188515 0.000000000 0.000000 1.052E-11 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1831885152 AFTER 9 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 9.63 , TOTAL = 8048.7 SECONDS ( 134.1 MIN) WALL CLOCK TIME: STEP = 17.21 , TOTAL = 15224.0 SECONDS ( 253.7 MIN) CPU UTILIZATION: STEP = 55.97%, TOTAL = 52.87% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.10 , TOTAL = 8048.8 SECONDS ( 134.1 MIN) WALL CLOCK TIME: STEP = 0.28 , TOTAL = 15224.3 SECONDS ( 253.7 MIN) CPU UTILIZATION: STEP = 35.27%, TOTAL = 52.87% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.12 , TOTAL = 8048.9 SECONDS ( 134.1 MIN) WALL CLOCK TIME: STEP = 0.32 , TOTAL = 15224.6 SECONDS ( 253.7 MIN) CPU UTILIZATION: STEP = 37.49%, TOTAL = 52.87% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.183004083 -265.183004083 0.000101 4.357E-08 1 0.0000 2 -265.183004137 -0.000000054 0.000038 9.904E-09 1 0.0000 3 -265.183004148 -0.000000011 0.000012 6.416E-09 1 0.0000 4 -265.183004150 -0.000000002 0.000008 1.532E-09 1 0.0000 5 -265.183004150 0.000000000 0.000003 5.693E-10 1 0.0000 6 -265.183004150 0.000000000 0.000001 6.865E-10 1 0.0000 7 -265.183004150 0.000000000 0.000000 2.912E-10 1 0.0000 8 -265.183004150 0.000000000 0.000000 2.419E-10 1 0.0000 9 -265.183004150 0.000000000 0.000000 4.107E-11 1 0.0000 10 -265.183004150 0.000000000 0.000000 5.375E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1830041504 AFTER 10 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 9.14 , TOTAL = 8058.1 SECONDS ( 134.3 MIN) WALL CLOCK TIME: STEP = 20.08 , TOTAL = 15244.7 SECONDS ( 254.1 MIN) CPU UTILIZATION: STEP = 45.52%, TOTAL = 52.86% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.16 , TOTAL = 8058.2 SECONDS ( 134.3 MIN) WALL CLOCK TIME: STEP = 0.31 , TOTAL = 15245.0 SECONDS ( 254.1 MIN) CPU UTILIZATION: STEP = 51.18%, TOTAL = 52.86% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.16 , TOTAL = 8058.4 SECONDS ( 134.3 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 15245.3 SECONDS ( 254.1 MIN) CPU UTILIZATION: STEP = 55.73%, TOTAL = 52.86% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.182943210 -265.182943210 0.000018 5.444E-09 1 0.0000 2 -265.182943212 -0.000000003 0.000007 1.362E-09 1 0.0000 3 -265.182943213 0.000000000 0.000002 3.813E-10 1 0.0000 4 -265.182943213 0.000000000 0.000002 6.425E-11 1 0.0000 5 -265.182943213 0.000000000 0.000000 1.387E-11 1 0.0000 6 -265.182943213 0.000000000 0.000000 1.151E-11 1 0.0000 7 -265.182943213 0.000000000 0.000000 1.986E-12 1 0.0000 8 -265.182943213 0.000000000 0.000000 1.592E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1829432129 AFTER 8 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 8.67 , TOTAL = 8067.1 SECONDS ( 134.5 MIN) WALL CLOCK TIME: STEP = 15.56 , TOTAL = 15260.8 SECONDS ( 254.3 MIN) CPU UTILIZATION: STEP = 55.73%, TOTAL = 52.86% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.14 , TOTAL = 8067.2 SECONDS ( 134.5 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 15261.1 SECONDS ( 254.4 MIN) CPU UTILIZATION: STEP = 48.66%, TOTAL = 52.86% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.16 , TOTAL = 8067.4 SECONDS ( 134.5 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 15261.4 SECONDS ( 254.4 MIN) CPU UTILIZATION: STEP = 55.54%, TOTAL = 52.86% Norm(a2) = 0.1495735148 Norm(b2) = 0.1881901157 Norm(a1) = 0.1360364869 Norm(b1) = 0.1909364043 Alpha(a2,b2) = 0.4517737561 Alpha(a1,b1) = 0.6065965346 Alpha(a1,a2) = 0.9903381527 Alpha(b1,b2) = 0.9820851790 Alpha(a1,b2) = 0.5542424558 Alpha(a2,b1) = 0.5104752130 Lambda 1 = -0.1636663220 Lambda 2 = 0.9800841155 Lambda sc = 1.1683088911 Lambda = 1.1683088911 DELTA ENERGY IS 0.001326304834 NSERCH=131 ENERGY= -265.2632587 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 HYDROGEN 1.0 0.0120254 0.0080246 0.0000000 2 OXYGEN 8.0 0.0715720 0.2050457 0.0000000 3 CARBON 6.0 -0.0673964 -0.0554597 0.0000000 4 CARBON 6.0 0.0319605 0.0188095 0.0000000 5 CARBON 6.0 0.0026276 -0.0786554 0.0000000 6 OXYGEN 8.0 0.0322714 -0.1076354 0.0000000 7 HYDROGEN 1.0 -0.0050110 -0.0219523 0.0000000 8 HYDROGEN 1.0 -0.0521609 0.0334130 0.0000000 9 HYDROGEN 1.0 -0.0258885 -0.0015900 0.0000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 SYM.CRD. 2.2326864 -0.0065864 2 SYM.CRD. -0.1868668 -0.0176641 3 SYM.CRD. 0.1751755 -0.0533818 4 SYM.CRD. -0.3824177 0.1886197 5 SYM.CRD. -3.4369361 -0.0281016 6 SYM.CRD. -1.4691982 0.1596620 7 SYM.CRD. 0.0000000 0.0000000 8 SYM.CRD. 0.0000000 0.0000000 9 SYM.CRD. -0.6449706 -0.1291787 10 SYM.CRD. 0.3253988 -0.0168084 11 SYM.CRD. 0.0000000 0.0000000 12 SYM.CRD. -0.7700508 0.0460757 13 SYM.CRD. -0.0835791 0.0612948 14 SYM.CRD. 0.3104878 0.0141624 15 SYM.CRD. -0.0156648 -0.0075037 16 SYM.CRD. -0.1494950 -0.0980580 17 SYM.CRD. 0.0702787 0.0432739 18 SYM.CRD. 0.0000000 0.0000000 19 SYM.CRD. 0.7350425 -0.0225696 20 SYM.CRD. 0.0000000 0.0000000 21 SYM.CRD. 0.0000000 0.0000000 MAXIMUM GRADIENT = 0.1886197 RMS GRADIENT = 0.0690645 HESSIAN UPDATED USING THE BFGS FORMULA RADIUS OF STEP TAKEN= 0.07411 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00028430 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 5 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00705914 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.19602541 TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.08 , TOTAL = 8067.4 SECONDS ( 134.5 MIN) WALL CLOCK TIME: STEP = 0.16 , TOTAL = 15261.6 SECONDS ( 254.4 MIN) CPU UTILIZATION: STEP = 49.81%, TOTAL = 52.86% NSERCH= 132 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -1.4711337581 0.7236773854 0.0000000000 OXYGEN 8.0 0.2396967239 -0.5442329313 0.0000000000 CARBON 6.0 0.9232722784 -1.6748732223 0.0000000000 CARBON 6.0 0.3008957446 -2.8426230311 0.0000000000 CARBON 6.0 -1.2953865337 -1.1766300308 0.0000000000 OXYGEN 8.0 -2.0028974111 -0.0692187489 0.0000000000 HYDROGEN 1.0 1.9939885718 -1.6006056073 0.0000000000 HYDROGEN 1.0 -2.1711927075 -1.8467416244 0.0000000000 HYDROGEN 1.0 0.2146567600 -3.9064076765 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -1.4711337581 0.7236773854 0.0000000000 OXYGEN 8.0 0.2396967239 -0.5442329313 0.0000000000 CARBON 6.0 0.9232722784 -1.6748732223 0.0000000000 CARBON 6.0 0.3008957446 -2.8426230311 0.0000000000 CARBON 6.0 -1.2953865337 -1.1766300308 0.0000000000 OXYGEN 8.0 -2.0028974111 -0.0692187489 0.0000000000 HYDROGEN 1.0 1.9939885718 -1.6006056073 0.0000000000 HYDROGEN 1.0 -2.1711927075 -1.8467416244 0.0000000000 HYDROGEN 1.0 0.2146567600 -3.9064076765 0.0000000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 1 2 4.0240682 2.1294454 2 STRETCH 1 6 1.8041261 0.9547025 3 STRETCH 2 3 2.4967443 1.3212203 4 STRETCH 3 4 2.5005811 1.3232506 5 STRETCH 3 7 2.0282219 1.0732889 6 STRETCH 4 5 4.3601715 2.3073036 7 STRETCH 4 9 2.0168564 1.0672745 8 STRETCH 5 6 2.4833411 1.3141276 9 STRETCH 5 8 2.0839197 1.1027629 10 BEND 1 2 3 2.7523711 157.6992465 11 BEND 1 6 5 1.9823072 113.5778391 12 BEND 2 1 6 1.5237724 87.3057295 13 BEND 2 3 4 2.1081288 120.7868849 14 BEND 2 3 7 2.0453335 117.1889765 15 BEND 3 4 5 1.2537077 71.8321597 16 BEND 3 4 9 2.7328088 156.5784115 17 BEND 4 3 7 2.1297230 122.0241386 18 BEND 4 5 6 2.9460833 168.7981403 19 BEND 4 5 8 1.6817105 96.3549123 20 BEND 5 4 9 2.2966688 131.5894288 21 BEND 6 5 8 1.6553915 94.8469474 22 TORSION 1 2 3 4 0.0000000 0.0000000 23 TORSION 1 6 5 4 0.0000000 0.0000000 24 TORSION 2 1 6 5 0.0000000 0.0000000 25 TORSION 2 3 4 5 0.0000000 0.0000009 26 TORSION 3 2 1 6 0.0000000 0.0000000 27 TORSION 3 4 5 6 0.0000000 0.0000000 28 TORSION 7 3 4 9 0.0000000 0.0000000 29 TORSION 8 5 4 9 0.0000000 0.0000000 30 PLA.BEND 1 2 3 7 0.0000000 0.0000000 31 PLA.BEND 1 6 5 8 0.0000000 0.0000000 32 PLA.BEND 2 3 4 9 0.0000000 0.0000000 33 PLA.BEND 3 4 5 8 0.0000000 0.0000000 34 PLA.BEND 5 4 3 7 0.0000000 0.0000000 35 PLA.BEND 6 5 4 9 0.0000000 0.0000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ HYDROGEN OXYGEN CARBON CARBON 1 HYDROGEN 0.0000000 2.1294454 * 3.3891334 3.9822842 2 OXYGEN 2.1294454 * 0.0000000 1.3212203 * 2.2992047 * 3 CARBON 3.3891334 1.3212203 * 0.0000000 1.3232506 * 4 CARBON 3.9822842 2.2992047 * 1.3232506 * 0.0000000 5 CARBON 1.9084170 * 1.6602430 * 2.2739158 * 2.3073036 * 6 OXYGEN 0.9547025 * 2.2923497 * 3.3377530 3.6054451 7 HYDROGEN 4.1724530 2.0477947 * 1.0732889 * 2.0998025 * 8 HYDROGEN 2.6640451 * 2.7402403 * 3.0992341 2.6651456 * 9 HYDROGEN 4.9274311 3.3622680 2.3413419 * 1.0672745 * CARBON OXYGEN HYDROGEN HYDROGEN 1 HYDROGEN 1.9084170 * 0.9547025 * 4.1724530 2.6640451 * 2 OXYGEN 1.6602430 * 2.2923497 * 2.0477947 * 2.7402403 * 3 CARBON 2.2739158 * 3.3377530 1.0732889 * 3.0992341 4 CARBON 2.3073036 * 3.6054451 2.0998025 * 2.6651456 * 5 CARBON 0.0000000 1.3141276 * 3.3165862 1.1027629 * 6 OXYGEN 1.3141276 * 0.0000000 4.2802153 1.7854722 * 7 HYDROGEN 3.3165862 4.2802153 0.0000000 4.1724475 8 HYDROGEN 1.1027629 * 1.7854722 * 4.1724475 0.0000000 9 HYDROGEN 3.1196020 4.4318806 2.9125152 * 3.1519045 HYDROGEN 1 HYDROGEN 4.9274311 2 OXYGEN 3.3622680 3 CARBON 2.3413419 * 4 CARBON 1.0672745 * 5 CARBON 3.1196020 6 OXYGEN 4.4318806 7 HYDROGEN 2.9125152 * 8 HYDROGEN 3.1519045 9 HYDROGEN 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.11 , TOTAL = 8067.6 SECONDS ( 134.5 MIN) WALL CLOCK TIME: STEP = 0.21 , TOTAL = 15261.8 SECONDS ( 254.4 MIN) CPU UTILIZATION: STEP = 52.76%, TOTAL = 52.86% CONDITION NUMBER OF OVERLAP MATRIX IS: 3.17189654E+00 ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.26 , TOTAL = 8067.8 SECONDS ( 134.5 MIN) WALL CLOCK TIME: STEP = 0.54 , TOTAL = 15262.3 SECONDS ( 254.4 MIN) CPU UTILIZATION: STEP = 48.07%, TOTAL = 52.86% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.181394943 -265.181394943 0.008128 1.907E-04 1 0.0000 2 -265.181915106 -0.000520163 0.003895 1.455E-04 1 0.0000 3 -265.182020172 -0.000105066 0.001494 4.820E-05 1 0.0000 4 -265.182036605 -0.000016433 0.000816 5.528E-05 1 0.0000 5 -265.182042986 -0.000006381 0.000213 2.020E-05 1 0.0000 6 -265.182043793 -0.000000807 0.000145 1.038E-05 1 0.0000 7 -265.182043958 -0.000000165 0.000063 4.572E-06 1 0.0000 8 -265.182044001 -0.000000044 0.000020 1.427E-06 1 0.0000 9 -265.182044012 -0.000000011 0.000011 7.018E-07 1 0.0000 10 -265.182044016 -0.000000003 0.000007 2.414E-07 1 0.0000 11 -265.182044016 -0.000000001 0.000003 1.449E-08 1 0.0000 12 -265.182044017 0.000000000 0.000001 5.389E-10 1 0.0000 13 -265.182044017 0.000000000 0.000000 5.503E-11 1 0.0000 14 -265.182044017 0.000000000 0.000000 1.146E-11 1 0.0000 15 -265.182044017 0.000000000 0.000000 2.195E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1820440166 AFTER 15 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 16.33 , TOTAL = 8084.1 SECONDS ( 134.7 MIN) WALL CLOCK TIME: STEP = 31.83 , TOTAL = 15294.1 SECONDS ( 254.9 MIN) CPU UTILIZATION: STEP = 51.30%, TOTAL = 52.86% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.16 , TOTAL = 8084.3 SECONDS ( 134.7 MIN) WALL CLOCK TIME: STEP = 0.31 , TOTAL = 15294.4 SECONDS ( 254.9 MIN) CPU UTILIZATION: STEP = 50.86%, TOTAL = 52.86% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.18 , TOTAL = 8084.5 SECONDS ( 134.7 MIN) WALL CLOCK TIME: STEP = 0.34 , TOTAL = 15294.8 SECONDS ( 254.9 MIN) CPU UTILIZATION: STEP = 52.32%, TOTAL = 52.86% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.182105815 -265.182105815 0.000081 2.578E-08 1 0.0000 2 -265.182105845 -0.000000030 0.000023 4.422E-09 1 0.0000 3 -265.182105851 -0.000000006 0.000009 2.674E-09 1 0.0000 4 -265.182105852 -0.000000001 0.000006 1.491E-09 1 0.0000 5 -265.182105852 0.000000000 0.000002 7.516E-10 1 0.0000 6 -265.182105852 0.000000000 0.000001 2.623E-10 1 0.0000 7 -265.182105852 0.000000000 0.000001 3.131E-10 1 0.0000 8 -265.182105852 0.000000000 0.000000 8.313E-11 1 0.0000 9 -265.182105852 0.000000000 0.000000 3.459E-11 1 0.0000 10 -265.182105852 0.000000000 0.000000 1.527E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1821058525 AFTER 10 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 11.89 , TOTAL = 8096.4 SECONDS ( 134.9 MIN) WALL CLOCK TIME: STEP = 22.08 , TOTAL = 15316.9 SECONDS ( 255.3 MIN) CPU UTILIZATION: STEP = 53.84%, TOTAL = 52.86% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.30 , TOTAL = 8096.7 SECONDS ( 134.9 MIN) WALL CLOCK TIME: STEP = 0.31 , TOTAL = 15317.2 SECONDS ( 255.3 MIN) CPU UTILIZATION: STEP = 98.14%, TOTAL = 52.86% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.30 , TOTAL = 8097.0 SECONDS ( 134.9 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 15317.5 SECONDS ( 255.3 MIN) CPU UTILIZATION: STEP = 104.49%, TOTAL = 52.86% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.182167633 -265.182167633 0.000081 2.571E-08 1 0.0000 2 -265.182167662 -0.000000029 0.000023 4.407E-09 1 0.0000 3 -265.182167669 -0.000000006 0.000009 2.665E-09 1 0.0000 4 -265.182167670 -0.000000001 0.000006 1.492E-09 1 0.0000 5 -265.182167670 0.000000000 0.000002 7.528E-10 1 0.0000 6 -265.182167670 0.000000000 0.000001 2.630E-10 1 0.0000 7 -265.182167670 0.000000000 0.000001 3.133E-10 1 0.0000 8 -265.182167670 0.000000000 0.000000 8.309E-11 1 0.0000 9 -265.182167670 0.000000000 0.000000 3.436E-11 1 0.0000 10 -265.182167670 0.000000000 0.000000 1.457E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1821676700 AFTER 10 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 11.55 , TOTAL = 8108.5 SECONDS ( 135.1 MIN) WALL CLOCK TIME: STEP = 19.58 , TOTAL = 15337.1 SECONDS ( 255.6 MIN) CPU UTILIZATION: STEP = 58.98%, TOTAL = 52.87% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.32 , TOTAL = 8108.8 SECONDS ( 135.1 MIN) WALL CLOCK TIME: STEP = 0.31 , TOTAL = 15337.4 SECONDS ( 255.6 MIN) CPU UTILIZATION: STEP = 101.73%, TOTAL = 52.87% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.30 , TOTAL = 8109.1 SECONDS ( 135.2 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 15337.7 SECONDS ( 255.6 MIN) CPU UTILIZATION: STEP = 104.14%, TOTAL = 52.87% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.181982830 -265.181982830 0.000123 5.777E-08 1 0.0000 2 -265.181982899 -0.000000069 0.000038 1.135E-08 1 0.0000 3 -265.181982914 -0.000000015 0.000013 7.554E-09 1 0.0000 4 -265.181982917 -0.000000003 0.000010 3.403E-09 1 0.0000 5 -265.181982917 0.000000000 0.000005 1.262E-09 1 0.0000 6 -265.181982917 0.000000000 0.000001 9.127E-10 1 0.0000 7 -265.181982917 0.000000000 0.000001 8.212E-10 1 0.0000 8 -265.181982917 0.000000000 0.000000 2.202E-10 1 0.0000 9 -265.181982917 0.000000000 0.000000 6.890E-11 1 0.0000 10 -265.181982917 0.000000000 0.000000 3.804E-12 1 0.0000 11 -265.181982917 0.000000000 0.000000 7.414E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1819829173 AFTER 11 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 11.66 , TOTAL = 8120.8 SECONDS ( 135.3 MIN) WALL CLOCK TIME: STEP = 21.81 , TOTAL = 15359.5 SECONDS ( 256.0 MIN) CPU UTILIZATION: STEP = 53.46%, TOTAL = 52.87% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.14 , TOTAL = 8120.9 SECONDS ( 135.3 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 15359.8 SECONDS ( 256.0 MIN) CPU UTILIZATION: STEP = 48.55%, TOTAL = 52.87% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.19 , TOTAL = 8121.1 SECONDS ( 135.4 MIN) WALL CLOCK TIME: STEP = 0.34 , TOTAL = 15360.1 SECONDS ( 256.0 MIN) CPU UTILIZATION: STEP = 55.53%, TOTAL = 52.87% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.181921736 -265.181921736 0.000039 7.764E-09 1 0.0000 2 -265.181921745 -0.000000008 0.000012 1.016E-09 1 0.0000 3 -265.181921746 -0.000000002 0.000005 3.805E-10 1 0.0000 4 -265.181921747 0.000000000 0.000003 3.042E-10 1 0.0000 5 -265.181921747 0.000000000 0.000001 1.507E-10 1 0.0000 6 -265.181921747 0.000000000 0.000000 7.637E-11 1 0.0000 7 -265.181921747 0.000000000 0.000000 5.083E-11 1 0.0000 8 -265.181921747 0.000000000 0.000000 1.358E-11 1 0.0000 9 -265.181921747 0.000000000 0.000000 6.042E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1819217467 AFTER 9 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 9.05 , TOTAL = 8130.2 SECONDS ( 135.5 MIN) WALL CLOCK TIME: STEP = 18.07 , TOTAL = 15378.2 SECONDS ( 256.3 MIN) CPU UTILIZATION: STEP = 50.09%, TOTAL = 52.87% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.10 , TOTAL = 8130.3 SECONDS ( 135.5 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 15378.5 SECONDS ( 256.3 MIN) CPU UTILIZATION: STEP = 34.55%, TOTAL = 52.87% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.11 , TOTAL = 8130.4 SECONDS ( 135.5 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 15378.7 SECONDS ( 256.3 MIN) CPU UTILIZATION: STEP = 38.32%, TOTAL = 52.87% Norm(a2) = 0.1725987321 Norm(b2) = 0.1789374433 Norm(a1) = 0.1495735148 Norm(b1) = 0.1881901157 Alpha(a2,b2) = 0.2111062511 Alpha(a1,b1) = 0.4517737561 Alpha(a1,a2) = 0.9811051680 Alpha(b1,b2) = 0.9219165808 Alpha(a1,b2) = 0.3184446774 Alpha(a2,b1) = 0.4091230220 Lambda 1 = -0.0035382712 Lambda 2 = 2.9508849228 Lambda sc = 0.0000000000 Lambda = -0.0035382712 DELTA ENERGY IS 0.001041584628 NSERCH=132 ENERGY= -265.2639868 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 HYDROGEN 1.0 -0.0001533 0.0014037 0.0000000 2 OXYGEN 8.0 0.0584740 0.0420236 0.0000000 3 CARBON 6.0 -0.0505560 0.0207938 0.0000000 4 CARBON 6.0 0.0772041 -0.0115298 0.0000000 5 CARBON 6.0 -0.0077223 -0.0249089 0.0000000 6 OXYGEN 8.0 -0.0120785 -0.0274225 0.0000000 7 HYDROGEN 1.0 -0.0046829 -0.0210574 0.0000000 8 HYDROGEN 1.0 -0.0334405 0.0231712 0.0000000 9 HYDROGEN 1.0 -0.0270446 -0.0024737 0.0000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 SYM.CRD. 2.2404306 0.0163536 2 SYM.CRD. -0.1604080 0.0094788 3 SYM.CRD. 0.1838680 0.0024441 4 SYM.CRD. -0.3740349 0.0719798 5 SYM.CRD. -3.4329615 -0.0078775 6 SYM.CRD. -1.4621066 0.0554286 7 SYM.CRD. 0.0000000 0.0000000 8 SYM.CRD. 0.0000000 0.0000000 9 SYM.CRD. -0.6381548 -0.0698882 10 SYM.CRD. 0.3166350 -0.0256989 11 SYM.CRD. 0.0000000 0.0000000 12 SYM.CRD. -0.7649662 -0.0157057 13 SYM.CRD. -0.0882396 0.0202267 14 SYM.CRD. 0.3070381 -0.0078299 15 SYM.CRD. -0.0112062 0.0265497 16 SYM.CRD. -0.1382289 -0.0257683 17 SYM.CRD. 0.0685134 0.0281901 18 SYM.CRD. 0.0000000 0.0000000 19 SYM.CRD. 0.7197717 0.0167516 20 SYM.CRD. 0.0000000 0.0000000 21 SYM.CRD. 0.0000000 0.0000000 MAXIMUM GRADIENT = 0.0719798 RMS GRADIENT = 0.0287724 HESSIAN UPDATED USING THE BFGS FORMULA RADIUS OF STEP TAKEN= 0.07315 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00028346 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 5 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 6 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 7 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 8 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 9 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 10 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 11 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 12 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00696964 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.19317383 TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.14 , TOTAL = 8130.5 SECONDS ( 135.5 MIN) WALL CLOCK TIME: STEP = 0.44 , TOTAL = 15379.2 SECONDS ( 256.3 MIN) CPU UTILIZATION: STEP = 31.94%, TOTAL = 52.87% NSERCH= 133 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -1.4854550086 0.7275703011 0.0000000000 OXYGEN 8.0 0.2381594259 -0.5353210649 0.0000000000 CARBON 6.0 0.9160696549 -1.6779543302 0.0000000000 CARBON 6.0 0.2987715654 -2.8513221380 0.0000000000 CARBON 6.0 -1.2792376341 -1.1698309205 0.0000000000 OXYGEN 8.0 -2.0056213139 -0.0740146092 0.0000000000 HYDROGEN 1.0 1.9876467047 -1.5916882042 0.0000000000 HYDROGEN 1.0 -2.1316854000 -1.8612735887 0.0000000000 HYDROGEN 1.0 0.1822113604 -3.9107008559 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -1.4854550086 0.7275703011 0.0000000000 OXYGEN 8.0 0.2381594259 -0.5353210649 0.0000000000 CARBON 6.0 0.9160696549 -1.6779543302 0.0000000000 CARBON 6.0 0.2987715654 -2.8513221380 0.0000000000 CARBON 6.0 -1.2792376341 -1.1698309205 0.0000000000 OXYGEN 8.0 -2.0056213139 -0.0740146092 0.0000000000 HYDROGEN 1.0 1.9876467047 -1.5916882042 0.0000000000 HYDROGEN 1.0 -2.1316854000 -1.8612735887 0.0000000000 HYDROGEN 1.0 0.1822113604 -3.9107008559 0.0000000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 1 2 4.0378900 2.1367595 2 STRETCH 1 6 1.8057628 0.9555686 3 STRETCH 2 3 2.5106865 1.3285982 4 STRETCH 3 4 2.5054723 1.3258390 5 STRETCH 3 7 2.0315382 1.0750438 6 STRETCH 4 5 4.3576630 2.3059761 7 STRETCH 4 9 2.0140167 1.0657718 8 STRETCH 5 6 2.4844303 1.3147040 9 STRETCH 5 8 2.0741929 1.0976157 10 BEND 1 2 3 2.7386022 156.9103468 11 BEND 1 6 5 1.9806059 113.4803617 12 BEND 2 1 6 1.5140770 86.7502242 13 BEND 2 3 4 2.1218215 121.5714183 14 BEND 2 3 7 2.0259350 116.0775260 15 BEND 3 4 5 1.2379628 70.9300430 16 BEND 3 4 9 2.7668770 158.5303758 17 BEND 4 3 7 2.1354288 122.3510557 18 BEND 4 5 6 2.9733011 170.3576060 19 BEND 4 5 8 1.6429689 94.1351829 20 BEND 5 4 9 2.2783455 130.5395811 21 BEND 6 5 8 1.6669153 95.5072111 22 TORSION 1 2 3 4 0.0000000 0.0000000 23 TORSION 1 6 5 4 0.0000000 0.0000000 24 TORSION 2 1 6 5 0.0000000 0.0000000 25 TORSION 2 3 4 5 0.0000000 0.0000000 26 TORSION 3 2 1 6 0.0000000 0.0000000 27 TORSION 3 4 5 6 0.0000000 0.0000000 28 TORSION 7 3 4 9 0.0000000 0.0000000 29 TORSION 8 5 4 9 0.0000000 0.0000000 30 PLA.BEND 1 2 3 7 0.0000000 0.0000000 31 PLA.BEND 1 6 5 8 0.0000000 0.0000000 32 PLA.BEND 2 3 4 9 0.0000000 0.0000000 33 PLA.BEND 3 4 5 8 0.0000000 0.0000000 34 PLA.BEND 5 4 3 7 0.0000000 0.0000000 35 PLA.BEND 6 5 4 9 0.0000000 0.0000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ HYDROGEN OXYGEN CARBON CARBON 1 HYDROGEN 0.0000000 2.1367595 * 3.3990983 3.9989918 2 OXYGEN 2.1367595 * 0.0000000 1.3285982 * 2.3167941 * 3 CARBON 3.3990983 1.3285982 * 0.0000000 1.3258390 * 4 CARBON 3.9989918 2.3167941 * 1.3258390 * 0.0000000 5 CARBON 1.9085746 * 1.6447178 * 2.2533450 * 2.3059761 * 6 OXYGEN 0.9555686 * 2.2907107 * 3.3330018 3.6088313 7 HYDROGEN 4.1762897 2.0436774 * 1.0750438 * 2.1068880 * 8 HYDROGEN 2.6682815 * 2.7155689 * 3.0532633 2.6243699 * 9 HYDROGEN 4.9289624 3.3758434 2.3502564 * 1.0657718 * CARBON OXYGEN HYDROGEN HYDROGEN 1 HYDROGEN 1.9085746 * 0.9555686 * 4.1762897 2.6682815 * 2 OXYGEN 1.6447178 * 2.2907107 * 2.0436774 * 2.7155689 * 3 CARBON 2.2533450 * 3.3330018 1.0750438 * 3.0532633 4 CARBON 2.3059761 * 3.6088313 2.1068880 * 2.6243699 * 5 CARBON 0.0000000 1.3147040 * 3.2940092 1.0976157 * 6 OXYGEN 1.3147040 * 0.0000000 4.2719460 1.7916994 * 7 HYDROGEN 3.2940092 4.2719460 0.0000000 4.1281440 8 HYDROGEN 1.0976157 * 1.7916994 * 4.1281440 0.0000000 9 HYDROGEN 3.1061554 4.4166473 2.9389482 * 3.0909983 HYDROGEN 1 HYDROGEN 4.9289624 2 OXYGEN 3.3758434 3 CARBON 2.3502564 * 4 CARBON 1.0657718 * 5 CARBON 3.1061554 6 OXYGEN 4.4166473 7 HYDROGEN 2.9389482 * 8 HYDROGEN 3.0909983 9 HYDROGEN 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.07 , TOTAL = 8130.6 SECONDS ( 135.5 MIN) WALL CLOCK TIME: STEP = 0.21 , TOTAL = 15379.4 SECONDS ( 256.3 MIN) CPU UTILIZATION: STEP = 33.52%, TOTAL = 52.87% CONDITION NUMBER OF OVERLAP MATRIX IS: 3.17758891E+00 ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.16 , TOTAL = 8130.8 SECONDS ( 135.5 MIN) WALL CLOCK TIME: STEP = 0.46 , TOTAL = 15379.9 SECONDS ( 256.3 MIN) CPU UTILIZATION: STEP = 34.57%, TOTAL = 52.87% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.182407180 -265.182407180 0.007801 1.854E-04 1 0.0000 2 -265.182914458 -0.000507278 0.003932 1.452E-04 1 0.0000 3 -265.183020966 -0.000106508 0.001587 4.843E-05 1 0.0000 4 -265.183037513 -0.000016547 0.000780 5.672E-05 1 0.0000 5 -265.183043726 -0.000006213 0.000218 1.698E-05 1 0.0000 6 -265.183044436 -0.000000711 0.000120 1.075E-05 1 0.0000 7 -265.183044588 -0.000000152 0.000056 5.549E-06 1 0.0000 8 -265.183044626 -0.000000038 0.000023 2.006E-06 1 0.0000 9 -265.183044637 -0.000000011 0.000015 6.585E-07 1 0.0000 10 -265.183044641 -0.000000004 0.000008 1.922E-07 1 0.0000 11 -265.183044642 -0.000000001 0.000003 1.334E-08 1 0.0000 12 -265.183044642 0.000000000 0.000001 6.664E-10 1 0.0000 13 -265.183044642 0.000000000 0.000000 5.553E-11 1 0.0000 14 -265.183044642 0.000000000 0.000000 1.346E-11 1 0.0000 15 -265.183044642 0.000000000 0.000000 2.725E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1830446419 AFTER 15 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 14.71 , TOTAL = 8145.5 SECONDS ( 135.8 MIN) WALL CLOCK TIME: STEP = 29.16 , TOTAL = 15409.0 SECONDS ( 256.8 MIN) CPU UTILIZATION: STEP = 50.45%, TOTAL = 52.86% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.12 , TOTAL = 8145.6 SECONDS ( 135.8 MIN) WALL CLOCK TIME: STEP = 0.37 , TOTAL = 15409.4 SECONDS ( 256.8 MIN) CPU UTILIZATION: STEP = 32.55%, TOTAL = 52.86% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.12 , TOTAL = 8145.7 SECONDS ( 135.8 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 15409.7 SECONDS ( 256.8 MIN) CPU UTILIZATION: STEP = 40.80%, TOTAL = 52.86% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.183106508 -265.183106508 0.000059 1.669E-08 1 0.0000 2 -265.183106526 -0.000000018 0.000022 3.501E-09 1 0.0000 3 -265.183106530 -0.000000004 0.000007 1.984E-09 1 0.0000 4 -265.183106530 -0.000000001 0.000004 4.091E-10 1 0.0000 5 -265.183106530 0.000000000 0.000002 1.385E-10 1 0.0000 6 -265.183106530 0.000000000 0.000000 1.396E-10 1 0.0000 7 -265.183106531 0.000000000 0.000000 5.325E-11 1 0.0000 8 -265.183106530 0.000000000 0.000000 4.869E-11 1 0.0000 9 -265.183106530 0.000000000 0.000000 1.171E-11 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1831065305 AFTER 9 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 9.14 , TOTAL = 8154.9 SECONDS ( 135.9 MIN) WALL CLOCK TIME: STEP = 17.69 , TOTAL = 15427.4 SECONDS ( 257.1 MIN) CPU UTILIZATION: STEP = 51.67%, TOTAL = 52.86% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.28 , TOTAL = 8155.1 SECONDS ( 135.9 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 15427.6 SECONDS ( 257.1 MIN) CPU UTILIZATION: STEP = 97.04%, TOTAL = 52.86% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.30 , TOTAL = 8155.4 SECONDS ( 135.9 MIN) WALL CLOCK TIME: STEP = 0.30 , TOTAL = 15427.9 SECONDS ( 257.1 MIN) CPU UTILIZATION: STEP = 101.31%, TOTAL = 52.86% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.183168349 -265.183168349 0.000061 1.736E-08 1 0.0000 2 -265.183168369 -0.000000019 0.000022 3.634E-09 1 0.0000 3 -265.183168372 -0.000000004 0.000007 2.233E-09 1 0.0000 4 -265.183168373 -0.000000001 0.000004 4.557E-10 1 0.0000 5 -265.183168373 0.000000000 0.000002 1.856E-10 1 0.0000 6 -265.183168373 0.000000000 0.000000 2.118E-10 1 0.0000 7 -265.183168373 0.000000000 0.000000 7.474E-11 1 0.0000 8 -265.183168373 0.000000000 0.000000 7.419E-11 1 0.0000 9 -265.183168373 0.000000000 0.000000 1.165E-11 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1831683732 AFTER 9 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 10.57 , TOTAL = 8166.0 SECONDS ( 136.1 MIN) WALL CLOCK TIME: STEP = 21.21 , TOTAL = 15449.2 SECONDS ( 257.5 MIN) CPU UTILIZATION: STEP = 49.83%, TOTAL = 52.86% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.28 , TOTAL = 8166.3 SECONDS ( 136.1 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 15449.4 SECONDS ( 257.5 MIN) CPU UTILIZATION: STEP = 96.99%, TOTAL = 52.86% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.37 , TOTAL = 8166.7 SECONDS ( 136.1 MIN) WALL CLOCK TIME: STEP = 0.35 , TOTAL = 15449.8 SECONDS ( 257.5 MIN) CPU UTILIZATION: STEP = 105.39%, TOTAL = 52.86% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.182983679 -265.182983679 0.000102 4.425E-08 1 0.0000 2 -265.182983733 -0.000000054 0.000038 9.943E-09 1 0.0000 3 -265.182983745 -0.000000011 0.000012 6.395E-09 1 0.0000 4 -265.182983747 -0.000000002 0.000008 1.591E-09 1 0.0000 5 -265.182983747 0.000000000 0.000003 5.730E-10 1 0.0000 6 -265.182983747 0.000000000 0.000001 6.897E-10 1 0.0000 7 -265.182983747 0.000000000 0.000000 3.044E-10 1 0.0000 8 -265.182983747 0.000000000 0.000000 2.445E-10 1 0.0000 9 -265.182983747 0.000000000 0.000000 4.324E-11 1 0.0000 10 -265.182983747 0.000000000 0.000000 5.576E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1829837473 AFTER 10 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 10.48 , TOTAL = 8177.1 SECONDS ( 136.3 MIN) WALL CLOCK TIME: STEP = 21.01 , TOTAL = 15470.8 SECONDS ( 257.8 MIN) CPU UTILIZATION: STEP = 49.88%, TOTAL = 52.86% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.28 , TOTAL = 8177.4 SECONDS ( 136.3 MIN) WALL CLOCK TIME: STEP = 0.28 , TOTAL = 15471.1 SECONDS ( 257.9 MIN) CPU UTILIZATION: STEP = 100.56%, TOTAL = 52.86% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.35 , TOTAL = 8177.8 SECONDS ( 136.3 MIN) WALL CLOCK TIME: STEP = 0.34 , TOTAL = 15471.4 SECONDS ( 257.9 MIN) CPU UTILIZATION: STEP = 103.22%, TOTAL = 52.86% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.182922765 -265.182922765 0.000020 5.495E-09 1 0.0000 2 -265.182922768 -0.000000003 0.000007 1.259E-09 1 0.0000 3 -265.182922768 0.000000000 0.000002 3.750E-10 1 0.0000 4 -265.182922768 0.000000000 0.000002 6.528E-11 1 0.0000 5 -265.182922768 0.000000000 0.000000 1.133E-11 1 0.0000 6 -265.182922768 0.000000000 0.000000 9.203E-12 1 0.0000 7 -265.182922768 0.000000000 0.000000 1.539E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1829227683 AFTER 7 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 8.73 , TOTAL = 8186.5 SECONDS ( 136.4 MIN) WALL CLOCK TIME: STEP = 14.12 , TOTAL = 15485.5 SECONDS ( 258.1 MIN) CPU UTILIZATION: STEP = 61.85%, TOTAL = 52.87% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.29 , TOTAL = 8186.8 SECONDS ( 136.4 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 15485.8 SECONDS ( 258.1 MIN) CPU UTILIZATION: STEP = 100.89%, TOTAL = 52.87% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.32 , TOTAL = 8187.1 SECONDS ( 136.5 MIN) WALL CLOCK TIME: STEP = 0.31 , TOTAL = 15486.1 SECONDS ( 258.1 MIN) CPU UTILIZATION: STEP = 104.55%, TOTAL = 52.87% Norm(a2) = 0.1511135910 Norm(b2) = 0.1882945752 Norm(a1) = 0.1725987321 Norm(b1) = 0.1789374433 Alpha(a2,b2) = 0.4340350890 Alpha(a1,b1) = 0.2111062511 Alpha(a1,a2) = 0.9837502378 Alpha(b1,b2) = 0.9286987124 Alpha(a1,b2) = 0.3958367618 Alpha(a2,b1) = 0.3084762407 Lambda 1 = -0.1487224960 Lambda 2 = 1.3767247436 Lambda sc = 0.0000000000 Lambda = -0.1487224960 DELTA ENERGY IS 0.001414145111 NSERCH=133 ENERGY= -265.2650984 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 HYDROGEN 1.0 -0.0007830 0.0015950 0.0000000 2 OXYGEN 8.0 0.0661374 0.0320322 0.0000000 3 CARBON 6.0 -0.0525275 0.0362766 0.0000000 4 CARBON 6.0 0.0748921 -0.0226372 0.0000000 5 CARBON 6.0 -0.0102736 -0.0293379 0.0000000 6 OXYGEN 8.0 -0.0172040 -0.0168489 0.0000000 7 HYDROGEN 1.0 -0.0035663 -0.0203798 0.0000000 8 HYDROGEN 1.0 -0.0297756 0.0206802 0.0000000 9 HYDROGEN 1.0 -0.0268995 -0.0013804 0.0000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 SYM.CRD. 2.2321631 0.0188847 2 SYM.CRD. -0.1868668 0.0064219 3 SYM.CRD. 0.1742492 0.0067267 4 SYM.CRD. -0.3823691 0.0737187 5 SYM.CRD. -3.4357376 -0.0072126 6 SYM.CRD. -1.4691508 0.0438037 7 SYM.CRD. 0.0000000 0.0000000 8 SYM.CRD. 0.0000000 0.0000000 9 SYM.CRD. -0.6444619 -0.0723257 10 SYM.CRD. 0.3238957 -0.0249000 11 SYM.CRD. 0.0000000 0.0000000 12 SYM.CRD. -0.7688817 -0.0132636 13 SYM.CRD. -0.0841226 0.0229226 14 SYM.CRD. 0.3105539 -0.0049839 15 SYM.CRD. -0.0158253 0.0349820 16 SYM.CRD. -0.1490908 -0.0184499 17 SYM.CRD. 0.0709089 0.0250936 18 SYM.CRD. 0.0000000 0.0000000 19 SYM.CRD. 0.7348815 0.0198131 20 SYM.CRD. 0.0000000 0.0000000 21 SYM.CRD. 0.0000000 0.0000000 MAXIMUM GRADIENT = 0.0737187 RMS GRADIENT = 0.0284621 HESSIAN UPDATED USING THE BFGS FORMULA RADIUS OF STEP TAKEN= 0.07650 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00029639 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000004 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000005 THE ROOT MEAN SQUARE ERROR IN ITERATION 5 IS 0.00000005 THE ROOT MEAN SQUARE ERROR IN ITERATION 6 IS 0.00000005 THE ROOT MEAN SQUARE ERROR IN ITERATION 7 IS 0.00000005 THE ROOT MEAN SQUARE ERROR IN ITERATION 8 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 9 IS 0.00000004 THE ROOT MEAN SQUARE ERROR IN ITERATION 10 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 11 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 12 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 13 IS 0.00000005 THE ROOT MEAN SQUARE ERROR IN ITERATION 14 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 15 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00803231 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.21569060 TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.54 , TOTAL = 8187.6 SECONDS ( 136.5 MIN) WALL CLOCK TIME: STEP = 0.54 , TOTAL = 15486.7 SECONDS ( 258.1 MIN) CPU UTILIZATION: STEP = 99.17%, TOTAL = 52.87% NSERCH= 134 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -1.5024908400 0.7315736844 0.0000000000 OXYGEN 8.0 0.2365707057 -0.5259552267 0.0000000000 CARBON 6.0 0.9077475303 -1.6811872086 0.0000000000 CARBON 6.0 0.2965803250 -2.8605282915 0.0000000000 CARBON 6.0 -1.2618595740 -1.1623486901 0.0000000000 OXYGEN 8.0 -2.0082315938 -0.0793379072 0.0000000000 HYDROGEN 1.0 1.9799060328 -1.5828610699 0.0000000000 HYDROGEN 1.0 -2.0898765368 -1.8749827710 0.0000000000 HYDROGEN 1.0 0.1500834111 -3.9149604343 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -1.5024908400 0.7315736844 0.0000000000 OXYGEN 8.0 0.2365707057 -0.5259552267 0.0000000000 CARBON 6.0 0.9077475303 -1.6811872086 0.0000000000 CARBON 6.0 0.2965803250 -2.8605282915 0.0000000000 CARBON 6.0 -1.2618595740 -1.1623486901 0.0000000000 OXYGEN 8.0 -2.0082315938 -0.0793379072 0.0000000000 HYDROGEN 1.0 1.9799060328 -1.5828610699 0.0000000000 HYDROGEN 1.0 -2.0898765368 -1.8749827710 0.0000000000 HYDROGEN 1.0 0.1500834111 -3.9149604343 0.0000000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 1 2 4.0555272 2.1460927 2 STRETCH 1 6 1.8060001 0.9556942 3 STRETCH 2 3 2.5247752 1.3360536 4 STRETCH 3 4 2.5101158 1.3282962 5 STRETCH 3 7 2.0345881 1.0766577 6 STRETCH 4 5 4.3556232 2.3048967 7 STRETCH 4 9 2.0117271 1.0645602 8 STRETCH 5 6 2.4855347 1.3152884 9 STRETCH 5 8 2.0644419 1.0924557 10 BEND 1 2 3 2.7231865 156.0270913 11 BEND 1 6 5 1.9805344 113.4762597 12 BEND 2 1 6 1.5023715 86.0795442 13 BEND 2 3 4 2.1371461 122.4494512 14 BEND 2 3 7 2.0056669 114.9162496 15 BEND 3 4 5 1.2206382 69.9374192 16 BEND 3 4 9 2.8015201 160.5152804 17 BEND 4 3 7 2.1403723 122.6342992 18 BEND 4 5 6 3.0024940 172.0302344 19 BEND 4 5 8 1.6026659 91.8259941 20 BEND 5 4 9 2.2610269 129.5473005 21 BEND 6 5 8 1.6780254 96.1437715 22 TORSION 1 2 3 4 0.0000000 0.0000000 23 TORSION 1 6 5 4 0.0000000 0.0000000 24 TORSION 2 1 6 5 0.0000000 0.0000000 25 TORSION 2 3 4 5 0.0000000 0.0000000 26 TORSION 3 2 1 6 0.0000000 0.0000009 27 TORSION 3 4 5 6 0.0000000 0.0000000 28 TORSION 7 3 4 9 0.0000000 0.0000000 29 TORSION 8 5 4 9 0.0000000 0.0000000 30 PLA.BEND 1 2 3 7 0.0000000 0.0000000 31 PLA.BEND 1 6 5 8 0.0000000 0.0000000 32 PLA.BEND 2 3 4 9 0.0000000 0.0000000 33 PLA.BEND 3 4 5 8 0.0000000 0.0000000 34 PLA.BEND 5 4 3 7 0.0000000 0.0000000 35 PLA.BEND 6 5 4 9 0.0000000 0.0000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ HYDROGEN OXYGEN CARBON CARBON 1 HYDROGEN 0.0000000 2.1460927 * 3.4103760 4.0174437 2 OXYGEN 2.1460927 * 0.0000000 1.3360536 * 2.3353442 * 3 CARBON 3.4103760 1.3360536 * 0.0000000 1.3282962 * 4 CARBON 4.0174437 2.3353442 * 1.3282962 * 0.0000000 5 CARBON 1.9091478 * 1.6279711 * 2.2307820 * 2.3048967 * 6 OXYGEN 0.9556942 * 2.2887998 * 3.3269889 3.6120878 7 HYDROGEN 4.1813510 2.0386927 * 1.0766577 * 2.1132958 * 8 HYDROGEN 2.6719204 * 2.6892810 * 3.0038819 2.5819520 * 9 HYDROGEN 4.9316611 3.3901086 2.3587704 * 1.0645602 * CARBON OXYGEN HYDROGEN HYDROGEN 1 HYDROGEN 1.9091478 * 0.9556942 * 4.1813510 2.6719204 * 2 OXYGEN 1.6279711 * 2.2887998 * 2.0386927 * 2.6892810 * 3 CARBON 2.2307820 * 3.3269889 1.0766577 * 3.0038819 4 CARBON 2.3048967 * 3.6120878 2.1132958 * 2.5819520 * 5 CARBON 0.0000000 1.3152884 * 3.2689257 1.0924557 * 6 OXYGEN 1.3152884 * 0.0000000 4.2621384 1.7975000 * 7 HYDROGEN 3.2689257 4.2621384 0.0000000 4.0802531 8 HYDROGEN 1.0924557 * 1.7975000 * 4.0802531 0.0000000 9 HYDROGEN 3.0936151 4.4011730 2.9642770 * 3.0296748 HYDROGEN 1 HYDROGEN 4.9316611 2 OXYGEN 3.3901086 3 CARBON 2.3587704 * 4 CARBON 1.0645602 * 5 CARBON 3.0936151 6 OXYGEN 4.4011730 7 HYDROGEN 2.9642770 * 8 HYDROGEN 3.0296748 9 HYDROGEN 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.20 , TOTAL = 8187.8 SECONDS ( 136.5 MIN) WALL CLOCK TIME: STEP = 0.21 , TOTAL = 15486.9 SECONDS ( 258.1 MIN) CPU UTILIZATION: STEP = 95.88%, TOTAL = 52.87% CONDITION NUMBER OF OVERLAP MATRIX IS: 3.18240477E+00 ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.61 , TOTAL = 8188.5 SECONDS ( 136.5 MIN) WALL CLOCK TIME: STEP = 0.61 , TOTAL = 15487.5 SECONDS ( 258.1 MIN) CPU UTILIZATION: STEP = 99.69%, TOTAL = 52.87% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.183060801 -265.183060801 0.008473 2.095E-04 1 0.0000 2 -265.183636710 -0.000575909 0.004238 1.626E-04 1 0.0000 3 -265.183755758 -0.000119048 0.001629 5.229E-05 1 0.0000 4 -265.183772540 -0.000016782 0.000787 6.068E-05 1 0.0000 5 -265.183778447 -0.000005907 0.000210 1.798E-05 1 0.0000 6 -265.183779101 -0.000000654 0.000118 1.324E-05 1 0.0000 7 -265.183779255 -0.000000154 0.000058 7.475E-06 1 0.0000 8 -265.183779297 -0.000000042 0.000023 3.029E-06 1 0.0000 9 -265.183779311 -0.000000014 0.000017 8.892E-07 1 0.0000 10 -265.183779315 -0.000000005 0.000010 1.631E-07 1 0.0000 11 -265.183779316 -0.000000001 0.000003 9.666E-09 1 0.0000 12 -265.183779316 0.000000000 0.000001 5.452E-10 1 0.0000 13 -265.183779316 0.000000000 0.000000 6.666E-11 1 0.0000 14 -265.183779316 0.000000000 0.000000 1.629E-11 1 0.0000 15 -265.183779316 0.000000000 0.000000 3.695E-12 1 0.0000 16 -265.183779316 0.000000000 0.000000 8.919E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1837793164 AFTER 16 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 18.89 , TOTAL = 8207.4 SECONDS ( 136.8 MIN) WALL CLOCK TIME: STEP = 32.93 , TOTAL = 15520.4 SECONDS ( 258.7 MIN) CPU UTILIZATION: STEP = 57.36%, TOTAL = 52.88% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.11 , TOTAL = 8207.5 SECONDS ( 136.8 MIN) WALL CLOCK TIME: STEP = 0.31 , TOTAL = 15520.7 SECONDS ( 258.7 MIN) CPU UTILIZATION: STEP = 35.20%, TOTAL = 52.88% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.11 , TOTAL = 8207.6 SECONDS ( 136.8 MIN) WALL CLOCK TIME: STEP = 0.31 , TOTAL = 15521.0 SECONDS ( 258.7 MIN) CPU UTILIZATION: STEP = 35.71%, TOTAL = 52.88% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.183841564 -265.183841564 0.000041 1.169E-08 1 0.0000 2 -265.183841575 -0.000000010 0.000021 3.196E-09 1 0.0000 3 -265.183841577 -0.000000002 0.000006 1.725E-09 1 0.0000 4 -265.183841577 0.000000000 0.000003 1.840E-10 1 0.0000 5 -265.183841578 0.000000000 0.000001 6.744E-11 1 0.0000 6 -265.183841578 0.000000000 0.000000 4.530E-11 1 0.0000 7 -265.183841578 0.000000000 0.000000 8.689E-12 1 0.0000 8 -265.183841578 0.000000000 0.000000 6.869E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1838415775 AFTER 8 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 11.15 , TOTAL = 8218.7 SECONDS ( 137.0 MIN) WALL CLOCK TIME: STEP = 18.18 , TOTAL = 15539.2 SECONDS ( 259.0 MIN) CPU UTILIZATION: STEP = 61.34%, TOTAL = 52.89% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.09 , TOTAL = 8218.8 SECONDS ( 137.0 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 15539.5 SECONDS ( 259.0 MIN) CPU UTILIZATION: STEP = 31.18%, TOTAL = 52.89% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.12 , TOTAL = 8218.9 SECONDS ( 137.0 MIN) WALL CLOCK TIME: STEP = 0.34 , TOTAL = 15539.9 SECONDS ( 259.0 MIN) CPU UTILIZATION: STEP = 35.49%, TOTAL = 52.89% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.183903759 -265.183903759 0.000043 1.196E-08 1 0.0000 2 -265.183903770 -0.000000011 0.000021 3.300E-09 1 0.0000 3 -265.183903772 -0.000000002 0.000006 1.830E-09 1 0.0000 4 -265.183903773 0.000000000 0.000003 1.881E-10 1 0.0000 5 -265.183903773 0.000000000 0.000001 8.380E-11 1 0.0000 6 -265.183903773 0.000000000 0.000000 5.905E-11 1 0.0000 7 -265.183903773 0.000000000 0.000000 1.178E-11 1 0.0000 8 -265.183903773 0.000000000 0.000000 1.148E-11 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1839037728 AFTER 8 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 8.95 , TOTAL = 8227.9 SECONDS ( 137.1 MIN) WALL CLOCK TIME: STEP = 22.53 , TOTAL = 15562.4 SECONDS ( 259.4 MIN) CPU UTILIZATION: STEP = 39.72%, TOTAL = 52.87% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.14 , TOTAL = 8228.0 SECONDS ( 137.1 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 15562.7 SECONDS ( 259.4 MIN) CPU UTILIZATION: STEP = 48.54%, TOTAL = 52.87% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.15 , TOTAL = 8228.2 SECONDS ( 137.1 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 15563.0 SECONDS ( 259.4 MIN) CPU UTILIZATION: STEP = 52.07%, TOTAL = 52.87% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.183718766 -265.183718766 0.000081 3.245E-08 1 0.0000 2 -265.183718805 -0.000000039 0.000036 8.354E-09 1 0.0000 3 -265.183718813 -0.000000008 0.000011 4.944E-09 1 0.0000 4 -265.183718815 -0.000000002 0.000006 8.381E-10 1 0.0000 5 -265.183718815 0.000000000 0.000002 3.349E-10 1 0.0000 6 -265.183718815 0.000000000 0.000000 3.328E-10 1 0.0000 7 -265.183718815 0.000000000 0.000000 1.083E-10 1 0.0000 8 -265.183718815 0.000000000 0.000000 1.196E-10 1 0.0000 9 -265.183718815 0.000000000 0.000000 2.710E-11 1 0.0000 10 -265.183718815 0.000000000 0.000000 4.338E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1837188153 AFTER 10 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 12.03 , TOTAL = 8240.2 SECONDS ( 137.3 MIN) WALL CLOCK TIME: STEP = 21.00 , TOTAL = 15584.0 SECONDS ( 259.7 MIN) CPU UTILIZATION: STEP = 57.28%, TOTAL = 52.88% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.12 , TOTAL = 8240.3 SECONDS ( 137.3 MIN) WALL CLOCK TIME: STEP = 0.34 , TOTAL = 15584.3 SECONDS ( 259.7 MIN) CPU UTILIZATION: STEP = 35.43%, TOTAL = 52.88% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.11 , TOTAL = 8240.4 SECONDS ( 137.3 MIN) WALL CLOCK TIME: STEP = 0.30 , TOTAL = 15584.6 SECONDS ( 259.7 MIN) CPU UTILIZATION: STEP = 36.78%, TOTAL = 52.88% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.183658225 -265.183658225 0.000012 5.512E-09 1 0.0000 2 -265.183658227 -0.000000001 0.000007 3.843E-09 1 0.0000 3 -265.183658227 0.000000000 0.000003 2.481E-10 1 0.0000 4 -265.183658227 0.000000000 0.000001 1.631E-10 1 0.0000 5 -265.183658227 0.000000000 0.000000 1.436E-10 1 0.0000 6 -265.183658227 0.000000000 0.000000 4.082E-11 1 0.0000 7 -265.183658227 0.000000000 0.000000 2.622E-11 1 0.0000 8 -265.183658227 0.000000000 0.000000 7.379E-12 1 0.0000 9 -265.183658227 0.000000000 0.000000 2.771E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1836582270 AFTER 9 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 11.41 , TOTAL = 8251.8 SECONDS ( 137.5 MIN) WALL CLOCK TIME: STEP = 19.87 , TOTAL = 15604.5 SECONDS ( 260.1 MIN) CPU UTILIZATION: STEP = 57.41%, TOTAL = 52.88% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.19 , TOTAL = 8252.0 SECONDS ( 137.5 MIN) WALL CLOCK TIME: STEP = 0.38 , TOTAL = 15604.9 SECONDS ( 260.1 MIN) CPU UTILIZATION: STEP = 50.31%, TOTAL = 52.88% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.15 , TOTAL = 8252.2 SECONDS ( 137.5 MIN) WALL CLOCK TIME: STEP = 0.28 , TOTAL = 15605.1 SECONDS ( 260.1 MIN) CPU UTILIZATION: STEP = 53.17%, TOTAL = 52.88% Norm(a2) = 0.1393670091 Norm(b2) = 0.1975856905 Norm(a1) = 0.1511135910 Norm(b1) = 0.1882945752 Alpha(a2,b2) = 0.6408798766 Alpha(a1,b1) = 0.4340350890 Alpha(a1,a2) = 0.9860559173 Alpha(b1,b2) = 0.9770858385 Alpha(a1,b2) = 0.5144205995 Alpha(a2,b1) = 0.5749916496 Lambda 1 = -0.3219483591 Lambda 2 = 0.7322549185 Lambda sc = 1.6566692678 Lambda = 1.6566692678 DELTA ENERGY IS 0.002449718184 NSERCH=134 ENERGY= -265.2615558 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 HYDROGEN 1.0 0.0112698 0.0065763 0.0000000 2 OXYGEN 8.0 0.1136351 0.2541752 0.0000000 3 CARBON 6.0 -0.0917935 -0.0371215 0.0000000 4 CARBON 6.0 0.0040127 -0.0031990 0.0000000 5 CARBON 6.0 -0.0071392 -0.1257407 0.0000000 6 OXYGEN 8.0 0.0409855 -0.1028737 0.0000000 7 HYDROGEN 1.0 -0.0022051 -0.0203536 0.0000000 8 HYDROGEN 1.0 -0.0445771 0.0297840 0.0000000 9 HYDROGEN 1.0 -0.0241881 -0.0012468 0.0000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 SYM.CRD. 2.2237148 -0.0105519 2 SYM.CRD. -0.2133257 -0.0421604 3 SYM.CRD. 0.1632236 -0.0704022 4 SYM.CRD. -0.3912737 0.2571805 5 SYM.CRD. -3.4391056 -0.0337408 6 SYM.CRD. -1.4763196 0.1688730 7 SYM.CRD. 0.0000000 0.0000000 8 SYM.CRD. 0.0000000 0.0000000 9 SYM.CRD. -0.6512899 -0.1706500 10 SYM.CRD. 0.3321174 -0.0123447 11 SYM.CRD. 0.0000000 0.0000000 12 SYM.CRD. -0.7735533 0.0893077 13 SYM.CRD. -0.0806490 0.0925254 14 SYM.CRD. 0.3158133 0.0417384 15 SYM.CRD. -0.0200576 0.0073252 16 SYM.CRD. -0.1607077 -0.1093733 17 SYM.CRD. 0.0733220 0.0422708 18 SYM.CRD. 0.0000000 0.0000000 19 SYM.CRD. 0.7512947 -0.0265744 20 SYM.CRD. 0.0000000 0.0000000 21 SYM.CRD. 0.0000000 0.0000000 MAXIMUM GRADIENT = 0.2571805 RMS GRADIENT = 0.0885614 HESSIAN UPDATED USING THE BFGS FORMULA RADIUS OF STEP TAKEN= 0.07274 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00027807 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 5 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00575936 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.15377701 TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.10 , TOTAL = 8252.3 SECONDS ( 137.5 MIN) WALL CLOCK TIME: STEP = 0.19 , TOTAL = 15605.3 SECONDS ( 260.1 MIN) CPU UTILIZATION: STEP = 51.92%, TOTAL = 52.88% NSERCH= 135 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -1.4936383160 0.7308493997 0.0000000000 OXYGEN 8.0 0.2396362066 -0.5348393989 0.0000000000 CARBON 6.0 0.9166087931 -1.6788004693 0.0000000000 CARBON 6.0 0.2983543614 -2.8517915359 0.0000000000 CARBON 6.0 -1.2775868522 -1.1690743592 0.0000000000 OXYGEN 8.0 -2.0078950074 -0.0740871858 0.0000000000 HYDROGEN 1.0 1.9879766533 -1.5946237361 0.0000000000 HYDROGEN 1.0 -2.1306269521 -1.8603545439 0.0000000000 HYDROGEN 1.0 0.1805464254 -3.9118003822 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -1.4936383160 0.7308493997 0.0000000000 OXYGEN 8.0 0.2396362066 -0.5348393989 0.0000000000 CARBON 6.0 0.9166087931 -1.6788004693 0.0000000000 CARBON 6.0 0.2983543614 -2.8517915359 0.0000000000 CARBON 6.0 -1.2775868522 -1.1690743592 0.0000000000 OXYGEN 8.0 -2.0078950074 -0.0740871858 0.0000000000 HYDROGEN 1.0 1.9879766533 -1.5946237361 0.0000000000 HYDROGEN 1.0 -2.1306269521 -1.8603545439 0.0000000000 HYDROGEN 1.0 0.1805464254 -3.9118003822 0.0000000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 1 2 4.0557450 2.1462080 2 STRETCH 1 6 1.8050423 0.9551873 3 STRETCH 2 3 2.5119419 1.3292625 4 STRETCH 3 4 2.5056844 1.3259512 5 STRETCH 3 7 2.0308311 1.0746696 6 STRETCH 4 5 4.3566803 2.3054561 7 STRETCH 4 9 2.0154594 1.0665353 8 STRETCH 5 6 2.4872318 1.3161865 9 STRETCH 5 8 2.0748690 1.0979735 10 BEND 1 2 3 2.7358770 156.7542066 11 BEND 1 6 5 1.9848727 113.7248261 12 BEND 2 1 6 1.5085858 86.4356006 13 BEND 2 3 4 2.1221673 121.5912280 14 BEND 2 3 7 2.0267410 116.1237060 15 BEND 3 4 5 1.2377154 70.9158693 16 BEND 3 4 9 2.7672047 158.5491496 17 BEND 4 3 7 2.1342770 122.2850660 18 BEND 4 5 6 2.9771524 170.5782694 19 BEND 4 5 8 1.6424057 94.1029140 20 BEND 5 4 9 2.2782652 130.5349811 21 BEND 6 5 8 1.6636272 95.3188165 22 TORSION 1 2 3 4 0.0000000 0.0000000 23 TORSION 1 6 5 4 0.0000000 0.0000000 24 TORSION 2 1 6 5 0.0000000 0.0000000 25 TORSION 2 3 4 5 0.0000000 0.0000000 26 TORSION 3 2 1 6 0.0000000 0.0000000 27 TORSION 3 4 5 6 0.0000000 0.0000000 28 TORSION 7 3 4 9 0.0000000 0.0000000 29 TORSION 8 5 4 9 0.0000000 0.0000000 30 PLA.BEND 1 2 3 7 0.0000000 0.0000000 31 PLA.BEND 1 6 5 8 0.0000000 0.0000000 32 PLA.BEND 2 3 4 9 0.0000000 0.0000000 33 PLA.BEND 3 4 5 8 0.0000000 0.0000000 34 PLA.BEND 5 4 3 7 0.0000000 0.0000000 35 PLA.BEND 6 5 4 9 0.0000000 0.0000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ HYDROGEN OXYGEN CARBON CARBON 1 HYDROGEN 0.0000000 2.1462080 * 3.4081819 4.0058150 2 OXYGEN 2.1462080 * 0.0000000 1.3292625 * 2.3176961 * 3 CARBON 3.4081819 1.3292625 * 0.0000000 1.3259512 * 4 CARBON 4.0058150 2.3176961 * 1.3259512 * 0.0000000 5 CARBON 1.9121685 * 1.6444512 * 2.2526241 * 2.3054561 * 6 OXYGEN 0.9551873 * 2.2942731 * 3.3358398 3.6103224 7 HYDROGEN 4.1868208 2.0444650 * 1.0746696 * 2.1060139 * 8 HYDROGEN 2.6683501 * 2.7157205 * 3.0526394 2.6235277 * 9 HYDROGEN 4.9352904 3.3774779 2.3511862 * 1.0665353 * CARBON OXYGEN HYDROGEN HYDROGEN 1 HYDROGEN 1.9121685 * 0.9551873 * 4.1868208 2.6683501 * 2 OXYGEN 1.6444512 * 2.2942731 * 2.0444650 * 2.7157205 * 3 CARBON 2.2526241 * 3.3358398 1.0746696 * 3.0526394 4 CARBON 2.3054561 * 3.6103224 2.1060139 * 2.6235277 * 5 CARBON 0.0000000 1.3161865 * 3.2931743 1.0979735 * 6 OXYGEN 1.3161865 * 0.0000000 4.2753973 1.7904788 * 7 HYDROGEN 3.2931743 4.2753973 0.0000000 4.1271671 8 HYDROGEN 1.0979735 * 1.7904788 * 4.1271671 0.0000000 9 HYDROGEN 3.1062355 4.4178409 2.9387262 * 3.0902997 HYDROGEN 1 HYDROGEN 4.9352904 2 OXYGEN 3.3774779 3 CARBON 2.3511862 * 4 CARBON 1.0665353 * 5 CARBON 3.1062355 6 OXYGEN 4.4178409 7 HYDROGEN 2.9387262 * 8 HYDROGEN 3.0902997 9 HYDROGEN 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.10 , TOTAL = 8252.4 SECONDS ( 137.5 MIN) WALL CLOCK TIME: STEP = 0.21 , TOTAL = 15605.5 SECONDS ( 260.1 MIN) CPU UTILIZATION: STEP = 47.97%, TOTAL = 52.88% CONDITION NUMBER OF OVERLAP MATRIX IS: 3.17679934E+00 ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.23 , TOTAL = 8252.6 SECONDS ( 137.5 MIN) WALL CLOCK TIME: STEP = 0.45 , TOTAL = 15606.0 SECONDS ( 260.1 MIN) CPU UTILIZATION: STEP = 51.13%, TOTAL = 52.88% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.182184545 -265.182184545 0.007137 1.905E-04 1 0.0000 2 -265.182686754 -0.000502210 0.004180 1.577E-04 1 0.0000 3 -265.182795357 -0.000108603 0.001440 5.084E-05 1 0.0000 4 -265.182811095 -0.000015737 0.000777 5.691E-05 1 0.0000 5 -265.182816622 -0.000005528 0.000207 2.016E-05 1 0.0000 6 -265.182817298 -0.000000675 0.000142 1.209E-05 1 0.0000 7 -265.182817462 -0.000000164 0.000061 5.933E-06 1 0.0000 8 -265.182817507 -0.000000045 0.000020 2.314E-06 1 0.0000 9 -265.182817519 -0.000000012 0.000013 8.432E-07 1 0.0000 10 -265.182817523 -0.000000004 0.000008 2.132E-07 1 0.0000 11 -265.182817524 -0.000000001 0.000003 8.836E-09 1 0.0000 12 -265.182817524 0.000000000 0.000001 5.076E-10 1 0.0000 13 -265.182817524 0.000000000 0.000000 5.355E-11 1 0.0000 14 -265.182817524 0.000000000 0.000000 1.351E-11 1 0.0000 15 -265.182817524 0.000000000 0.000000 2.412E-12 1 0.0000 16 -265.182817524 0.000000000 0.000000 5.795E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1828175242 AFTER 16 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 17.68 , TOTAL = 8270.3 SECONDS ( 137.8 MIN) WALL CLOCK TIME: STEP = 31.59 , TOTAL = 15637.6 SECONDS ( 260.6 MIN) CPU UTILIZATION: STEP = 55.97%, TOTAL = 52.89% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.29 , TOTAL = 8270.6 SECONDS ( 137.8 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 15637.9 SECONDS ( 260.6 MIN) CPU UTILIZATION: STEP = 100.48%, TOTAL = 52.89% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.29 , TOTAL = 8270.9 SECONDS ( 137.8 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 15638.2 SECONDS ( 260.6 MIN) CPU UTILIZATION: STEP = 101.01%, TOTAL = 52.89% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.182879338 -265.182879338 0.000056 1.573E-08 1 0.0000 2 -265.182879354 -0.000000016 0.000022 3.469E-09 1 0.0000 3 -265.182879358 -0.000000003 0.000007 2.001E-09 1 0.0000 4 -265.182879358 -0.000000001 0.000004 3.574E-10 1 0.0000 5 -265.182879358 0.000000000 0.000001 1.275E-10 1 0.0000 6 -265.182879358 0.000000000 0.000000 1.223E-10 1 0.0000 7 -265.182879358 0.000000000 0.000000 4.036E-11 1 0.0000 8 -265.182879358 0.000000000 0.000000 4.021E-11 1 0.0000 9 -265.182879358 0.000000000 0.000000 9.448E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1828793585 AFTER 9 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 9.55 , TOTAL = 8280.4 SECONDS ( 138.0 MIN) WALL CLOCK TIME: STEP = 20.59 , TOTAL = 15658.7 SECONDS ( 261.0 MIN) CPU UTILIZATION: STEP = 46.37%, TOTAL = 52.88% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.15 , TOTAL = 8280.6 SECONDS ( 138.0 MIN) WALL CLOCK TIME: STEP = 0.32 , TOTAL = 15659.1 SECONDS ( 261.0 MIN) CPU UTILIZATION: STEP = 46.77%, TOTAL = 52.88% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.18 , TOTAL = 8280.8 SECONDS ( 138.0 MIN) WALL CLOCK TIME: STEP = 0.32 , TOTAL = 15659.4 SECONDS ( 261.0 MIN) CPU UTILIZATION: STEP = 56.24%, TOTAL = 52.88% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.182941121 -265.182941121 0.000058 1.643E-08 1 0.0000 2 -265.182941139 -0.000000018 0.000022 3.619E-09 1 0.0000 3 -265.182941143 -0.000000003 0.000007 2.239E-09 1 0.0000 4 -265.182941143 -0.000000001 0.000004 3.882E-10 1 0.0000 5 -265.182941144 0.000000000 0.000001 1.750E-10 1 0.0000 6 -265.182941144 0.000000000 0.000000 1.912E-10 1 0.0000 7 -265.182941144 0.000000000 0.000000 5.955E-11 1 0.0000 8 -265.182941144 0.000000000 0.000000 6.648E-11 1 0.0000 9 -265.182941144 0.000000000 0.000000 9.587E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1829411435 AFTER 9 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 11.42 , TOTAL = 8292.2 SECONDS ( 138.2 MIN) WALL CLOCK TIME: STEP = 18.23 , TOTAL = 15677.6 SECONDS ( 261.3 MIN) CPU UTILIZATION: STEP = 62.66%, TOTAL = 52.89% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.29 , TOTAL = 8292.5 SECONDS ( 138.2 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 15677.9 SECONDS ( 261.3 MIN) CPU UTILIZATION: STEP = 100.45%, TOTAL = 52.89% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.33 , TOTAL = 8292.8 SECONDS ( 138.2 MIN) WALL CLOCK TIME: STEP = 0.33 , TOTAL = 15678.2 SECONDS ( 261.3 MIN) CPU UTILIZATION: STEP = 101.20%, TOTAL = 52.89% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.182756557 -265.182756557 0.000100 4.265E-08 1 0.0000 2 -265.182756609 -0.000000052 0.000038 9.845E-09 1 0.0000 3 -265.182756620 -0.000000011 0.000012 6.382E-09 1 0.0000 4 -265.182756622 -0.000000002 0.000008 1.461E-09 1 0.0000 5 -265.182756622 0.000000000 0.000003 5.545E-10 1 0.0000 6 -265.182756622 0.000000000 0.000001 6.623E-10 1 0.0000 7 -265.182756622 0.000000000 0.000000 2.719E-10 1 0.0000 8 -265.182756622 0.000000000 0.000000 2.340E-10 1 0.0000 9 -265.182756622 0.000000000 0.000000 3.927E-11 1 0.0000 10 -265.182756622 0.000000000 0.000000 5.149E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1827566224 AFTER 10 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 11.87 , TOTAL = 8304.7 SECONDS ( 138.4 MIN) WALL CLOCK TIME: STEP = 19.63 , TOTAL = 15697.9 SECONDS ( 261.6 MIN) CPU UTILIZATION: STEP = 60.46%, TOTAL = 52.90% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.09 , TOTAL = 8304.8 SECONDS ( 138.4 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 15698.1 SECONDS ( 261.6 MIN) CPU UTILIZATION: STEP = 31.41%, TOTAL = 52.90% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.11 , TOTAL = 8304.9 SECONDS ( 138.4 MIN) WALL CLOCK TIME: STEP = 0.30 , TOTAL = 15698.4 SECONDS ( 261.6 MIN) CPU UTILIZATION: STEP = 36.42%, TOTAL = 52.90% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.182695632 -265.182695632 0.000017 5.423E-09 1 0.0000 2 -265.182695634 -0.000000003 0.000007 1.505E-09 1 0.0000 3 -265.182695635 0.000000000 0.000002 3.852E-10 1 0.0000 4 -265.182695635 0.000000000 0.000002 6.662E-11 1 0.0000 5 -265.182695635 0.000000000 0.000000 1.840E-11 1 0.0000 6 -265.182695635 0.000000000 0.000000 1.509E-11 1 0.0000 7 -265.182695635 0.000000000 0.000000 2.870E-12 1 0.0000 8 -265.182695635 0.000000000 0.000000 2.548E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1826956350 AFTER 8 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 7.43 , TOTAL = 8312.3 SECONDS ( 138.5 MIN) WALL CLOCK TIME: STEP = 15.56 , TOTAL = 15714.0 SECONDS ( 261.9 MIN) CPU UTILIZATION: STEP = 47.76%, TOTAL = 52.90% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.16 , TOTAL = 8312.4 SECONDS ( 138.5 MIN) WALL CLOCK TIME: STEP = 0.34 , TOTAL = 15714.3 SECONDS ( 261.9 MIN) CPU UTILIZATION: STEP = 47.39%, TOTAL = 52.90% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.16 , TOTAL = 8312.6 SECONDS ( 138.5 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 15714.6 SECONDS ( 261.9 MIN) CPU UTILIZATION: STEP = 54.40%, TOTAL = 52.90% Norm(a2) = 0.1477308902 Norm(b2) = 0.1880052016 Norm(a1) = 0.1393670091 Norm(b1) = 0.1975856905 Alpha(a2,b2) = 0.4694862388 Alpha(a1,b1) = 0.6408798766 Alpha(a1,a2) = 0.9888518759 Alpha(b1,b2) = 0.9838584742 Alpha(a1,b2) = 0.5937554413 Alpha(a2,b1) = 0.5234739970 Lambda 1 = -0.1777252982 Lambda 2 = 1.7628864360 Lambda sc = 1.7820192062 Lambda = 1.7820192062 DELTA ENERGY IS 0.001335079804 NSERCH=135 ENERGY= -265.2622512 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 HYDROGEN 1.0 0.0155885 0.0090788 0.0000000 2 OXYGEN 8.0 0.0792796 0.2831556 0.0000000 3 CARBON 6.0 -0.0769570 -0.0922472 0.0000000 4 CARBON 6.0 0.0116640 0.0361726 0.0000000 5 CARBON 6.0 0.0074410 -0.1056960 0.0000000 6 OXYGEN 8.0 0.0550698 -0.1426101 0.0000000 7 HYDROGEN 1.0 -0.0058712 -0.0228571 0.0000000 8 HYDROGEN 1.0 -0.0607546 0.0383646 0.0000000 9 HYDROGEN 1.0 -0.0254601 -0.0033613 0.0000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 SYM.CRD. 2.2312944 -0.0179603 2 SYM.CRD. -0.1868668 -0.0299700 3 SYM.CRD. 0.1733854 -0.0816858 4 SYM.CRD. -0.3833440 0.2439619 5 SYM.CRD. -3.4403169 -0.0373547 6 SYM.CRD. -1.4685520 0.2089199 7 SYM.CRD. 0.0000000 0.0000000 8 SYM.CRD. 0.0000000 0.0000000 9 SYM.CRD. -0.6464448 -0.1579780 10 SYM.CRD. 0.3279774 -0.0146840 11 SYM.CRD. 0.0000000 0.0000000 12 SYM.CRD. -0.7733954 0.0755619 13 SYM.CRD. -0.0866243 0.0804418 14 SYM.CRD. 0.3157328 0.0267740 15 SYM.CRD. -0.0126557 -0.0226895 16 SYM.CRD. -0.1501846 -0.1327497 17 SYM.CRD. 0.0714103 0.0522288 18 SYM.CRD. 0.0000000 0.0000000 19 SYM.CRD. 0.7354680 -0.0411118 20 SYM.CRD. 0.0000000 0.0000000 21 SYM.CRD. 0.0000000 0.0000000 MAXIMUM GRADIENT = 0.2439619 RMS GRADIENT = 0.0907847 HESSIAN UPDATED USING THE BFGS FORMULA RADIUS OF STEP TAKEN= 0.07355 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00026657 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000005 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 5 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00493149 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.13270203 TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.13 , TOTAL = 8312.7 SECONDS ( 138.5 MIN) WALL CLOCK TIME: STEP = 0.25 , TOTAL = 15714.9 SECONDS ( 261.9 MIN) CPU UTILIZATION: STEP = 51.45%, TOTAL = 52.90% NSERCH= 136 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -1.4937443999 0.7337459309 0.0000000000 OXYGEN 8.0 0.2444513295 -0.5428409545 0.0000000000 CARBON 6.0 0.9257296327 -1.6775041218 0.0000000000 CARBON 6.0 0.2996645677 -2.8439296698 0.0000000000 CARBON 6.0 -1.2912709616 -1.1749209993 0.0000000000 OXYGEN 8.0 -2.0101701201 -0.0690195499 0.0000000000 HYDROGEN 1.0 1.9959332003 -1.6095989541 0.0000000000 HYDROGEN 1.0 -2.1690680123 -1.8440300805 0.0000000000 HYDROGEN 1.0 0.2095588972 -3.9089130769 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -1.4937443999 0.7337459309 0.0000000000 OXYGEN 8.0 0.2444513295 -0.5428409545 0.0000000000 CARBON 6.0 0.9257296327 -1.6775041218 0.0000000000 CARBON 6.0 0.2996645677 -2.8439296698 0.0000000000 CARBON 6.0 -1.2912709616 -1.1749209993 0.0000000000 OXYGEN 8.0 -2.0101701201 -0.0690195499 0.0000000000 HYDROGEN 1.0 1.9959332003 -1.6095989541 0.0000000000 HYDROGEN 1.0 -2.1690680123 -1.8440300805 0.0000000000 HYDROGEN 1.0 0.2095588972 -3.9089130769 0.0000000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 1 2 4.0754159 2.1566174 2 STRETCH 1 6 1.8038006 0.9545302 3 STRETCH 2 3 2.5010155 1.3234805 4 STRETCH 3 4 2.5016618 1.3238225 5 STRETCH 3 7 2.0264585 1.0723557 6 STRETCH 4 5 4.3573106 2.3057896 7 STRETCH 4 9 2.0197173 1.0687884 8 STRETCH 5 6 2.4926009 1.3190277 9 STRETCH 5 8 2.0857599 1.1037367 10 BEND 1 2 3 2.7449901 157.2763484 11 BEND 1 6 5 1.9935206 114.2203158 12 BEND 2 1 6 1.5089900 86.4587561 13 BEND 2 3 4 2.1082575 120.7942584 14 BEND 2 3 7 2.0481613 117.3509998 15 BEND 3 4 5 1.2540579 71.8522240 16 BEND 3 4 9 2.7333948 156.6119882 17 BEND 4 3 7 2.1267665 121.8547418 18 BEND 4 5 6 2.9565545 169.3980972 19 BEND 4 5 8 1.6809488 96.3112692 20 BEND 5 4 9 2.2957326 131.5357878 21 BEND 6 5 8 1.6456820 94.2906336 22 TORSION 1 2 3 4 0.0000000 0.0000000 23 TORSION 1 6 5 4 0.0000000 0.0000000 24 TORSION 2 1 6 5 0.0000000 0.0000000 25 TORSION 2 3 4 5 0.0000000 0.0000000 26 TORSION 3 2 1 6 0.0000000 0.0000000 27 TORSION 3 4 5 6 0.0000000 0.0000000 28 TORSION 7 3 4 9 0.0000000 0.0000000 29 TORSION 8 5 4 9 0.0000000 0.0000000 30 PLA.BEND 1 2 3 7 0.0000000 0.0000000 31 PLA.BEND 1 6 5 8 0.0000000 0.0000000 32 PLA.BEND 2 3 4 9 0.0000000 0.0000000 33 PLA.BEND 3 4 5 8 0.0000000 0.0000000 34 PLA.BEND 5 4 3 7 0.0000000 0.0000000 35 PLA.BEND 6 5 4 9 0.0000000 0.0000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ HYDROGEN OXYGEN CARBON CARBON 1 HYDROGEN 0.0000000 2.1566174 * 3.4158427 4.0020093 2 OXYGEN 2.1566174 * 0.0000000 1.3234805 * 2.3017510 * 3 CARBON 3.4158427 1.3234805 * 0.0000000 1.3238225 * 4 CARBON 4.0020093 2.3017510 * 1.3238225 * 0.0000000 5 CARBON 1.9193762 * 1.6607131 * 2.2732535 * 2.3057896 * 6 OXYGEN 0.9545302 * 2.3038717 * 3.3476454 3.6104657 7 HYDROGEN 4.2034646 2.0507709 * 1.0723557 * 2.0978321 * 8 HYDROGEN 2.6647685 * 2.7419279 * 3.0992747 2.6635390 * 9 HYDROGEN 4.9452528 3.3662530 2.3435201 * 1.0687884 * CARBON OXYGEN HYDROGEN HYDROGEN 1 HYDROGEN 1.9193762 * 0.9545302 * 4.2034646 2.6647685 * 2 OXYGEN 1.6607131 * 2.3038717 * 2.0507709 * 2.7419279 * 3 CARBON 2.2732535 * 3.3476454 1.0723557 * 3.0992747 4 CARBON 2.3057896 * 3.6104657 2.0978321 * 2.6635390 * 5 CARBON 0.0000000 1.3190277 * 3.3158191 1.1037367 * 6 OXYGEN 1.3190277 * 0.0000000 4.2921147 1.7821086 * 7 HYDROGEN 3.3158191 4.2921147 0.0000000 4.1715936 8 HYDROGEN 1.1037367 * 1.7821086 * 4.1715936 0.0000000 9 HYDROGEN 3.1188464 4.4353105 2.9116969 * 3.1498584 HYDROGEN 1 HYDROGEN 4.9452528 2 OXYGEN 3.3662530 3 CARBON 2.3435201 * 4 CARBON 1.0687884 * 5 CARBON 3.1188464 6 OXYGEN 4.4353105 7 HYDROGEN 2.9116969 * 8 HYDROGEN 3.1498584 9 HYDROGEN 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.11 , TOTAL = 8312.9 SECONDS ( 138.5 MIN) WALL CLOCK TIME: STEP = 0.23 , TOTAL = 15715.1 SECONDS ( 261.9 MIN) CPU UTILIZATION: STEP = 47.33%, TOTAL = 52.90% CONDITION NUMBER OF OVERLAP MATRIX IS: 3.16925591E+00 ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.23 , TOTAL = 8313.1 SECONDS ( 138.6 MIN) WALL CLOCK TIME: STEP = 0.46 , TOTAL = 15715.6 SECONDS ( 261.9 MIN) CPU UTILIZATION: STEP = 49.69%, TOTAL = 52.90% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.180781171 -265.180781171 0.006571 1.657E-04 1 0.0000 2 -265.181204344 -0.000423174 0.004043 1.466E-04 1 0.0000 3 -265.181302583 -0.000098239 0.001333 4.839E-05 1 0.0000 4 -265.181318582 -0.000015999 0.000789 5.441E-05 1 0.0000 5 -265.181324272 -0.000005690 0.000239 1.938E-05 1 0.0000 6 -265.181325008 -0.000000736 0.000158 8.990E-06 1 0.0000 7 -265.181325190 -0.000000181 0.000054 4.724E-06 1 0.0000 8 -265.181325233 -0.000000043 0.000026 1.726E-06 1 0.0000 9 -265.181325243 -0.000000010 0.000010 7.001E-07 1 0.0000 10 -265.181325247 -0.000000003 0.000006 2.100E-07 1 0.0000 11 -265.181325248 -0.000000001 0.000003 9.607E-09 1 0.0000 12 -265.181325248 0.000000000 0.000001 6.688E-10 1 0.0000 13 -265.181325248 0.000000000 0.000000 3.819E-11 1 0.0000 14 -265.181325248 0.000000000 0.000000 9.319E-12 1 0.0000 15 -265.181325248 0.000000000 0.000000 1.421E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1813252477 AFTER 15 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 15.90 , TOTAL = 8329.0 SECONDS ( 138.8 MIN) WALL CLOCK TIME: STEP = 30.47 , TOTAL = 15746.1 SECONDS ( 262.4 MIN) CPU UTILIZATION: STEP = 52.19%, TOTAL = 52.90% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.30 , TOTAL = 8329.3 SECONDS ( 138.8 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 15746.3 SECONDS ( 262.4 MIN) CPU UTILIZATION: STEP = 104.01%, TOTAL = 52.90% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.29 , TOTAL = 8329.6 SECONDS ( 138.8 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 15746.6 SECONDS ( 262.4 MIN) CPU UTILIZATION: STEP = 100.67%, TOTAL = 52.90% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.181386794 -265.181386794 0.000081 2.584E-08 1 0.0000 2 -265.181386824 -0.000000030 0.000023 4.429E-09 1 0.0000 3 -265.181386830 -0.000000006 0.000009 2.656E-09 1 0.0000 4 -265.181386831 -0.000000001 0.000006 1.479E-09 1 0.0000 5 -265.181386831 0.000000000 0.000002 7.206E-10 1 0.0000 6 -265.181386831 0.000000000 0.000001 2.617E-10 1 0.0000 7 -265.181386831 0.000000000 0.000001 3.152E-10 1 0.0000 8 -265.181386831 0.000000000 0.000000 7.951E-11 1 0.0000 9 -265.181386831 0.000000000 0.000000 3.301E-11 1 0.0000 10 -265.181386831 0.000000000 0.000000 1.376E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1813868314 AFTER 10 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 9.35 , TOTAL = 8338.9 SECONDS ( 139.0 MIN) WALL CLOCK TIME: STEP = 20.40 , TOTAL = 15767.0 SECONDS ( 262.8 MIN) CPU UTILIZATION: STEP = 45.84%, TOTAL = 52.89% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.29 , TOTAL = 8339.2 SECONDS ( 139.0 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 15767.3 SECONDS ( 262.8 MIN) CPU UTILIZATION: STEP = 100.82%, TOTAL = 52.89% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.34 , TOTAL = 8339.5 SECONDS ( 139.0 MIN) WALL CLOCK TIME: STEP = 0.34 , TOTAL = 15767.6 SECONDS ( 262.8 MIN) CPU UTILIZATION: STEP = 101.47%, TOTAL = 52.89% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.181448360 -265.181448360 0.000081 2.576E-08 1 0.0000 2 -265.181448390 -0.000000029 0.000023 4.414E-09 1 0.0000 3 -265.181448396 -0.000000006 0.000009 2.655E-09 1 0.0000 4 -265.181448397 -0.000000001 0.000006 1.488E-09 1 0.0000 5 -265.181448397 0.000000000 0.000002 7.259E-10 1 0.0000 6 -265.181448397 0.000000000 0.000001 2.639E-10 1 0.0000 7 -265.181448397 0.000000000 0.000001 3.164E-10 1 0.0000 8 -265.181448397 0.000000000 0.000000 7.970E-11 1 0.0000 9 -265.181448397 0.000000000 0.000000 3.290E-11 1 0.0000 10 -265.181448397 0.000000000 0.000000 1.307E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1814483973 AFTER 10 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 12.01 , TOTAL = 8351.6 SECONDS ( 139.2 MIN) WALL CLOCK TIME: STEP = 19.99 , TOTAL = 15787.6 SECONDS ( 263.1 MIN) CPU UTILIZATION: STEP = 60.08%, TOTAL = 52.90% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.31 , TOTAL = 8351.9 SECONDS ( 139.2 MIN) WALL CLOCK TIME: STEP = 0.31 , TOTAL = 15788.0 SECONDS ( 263.1 MIN) CPU UTILIZATION: STEP = 99.24%, TOTAL = 52.90% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.30 , TOTAL = 8352.2 SECONDS ( 139.2 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 15788.2 SECONDS ( 263.1 MIN) CPU UTILIZATION: STEP = 102.72%, TOTAL = 52.90% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.181264019 -265.181264019 0.000123 5.789E-08 1 0.0000 2 -265.181264088 -0.000000069 0.000038 1.137E-08 1 0.0000 3 -265.181264103 -0.000000015 0.000013 7.535E-09 1 0.0000 4 -265.181264106 -0.000000003 0.000010 3.402E-09 1 0.0000 5 -265.181264107 0.000000000 0.000005 1.231E-09 1 0.0000 6 -265.181264107 0.000000000 0.000001 9.107E-10 1 0.0000 7 -265.181264107 0.000000000 0.000001 7.992E-10 1 0.0000 8 -265.181264107 0.000000000 0.000000 2.198E-10 1 0.0000 9 -265.181264107 0.000000000 0.000000 6.610E-11 1 0.0000 10 -265.181264107 0.000000000 0.000000 3.500E-12 1 0.0000 11 -265.181264107 0.000000000 0.000000 6.608E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1812641067 AFTER 11 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 12.04 , TOTAL = 8364.2 SECONDS ( 139.4 MIN) WALL CLOCK TIME: STEP = 21.34 , TOTAL = 15809.6 SECONDS ( 263.5 MIN) CPU UTILIZATION: STEP = 56.41%, TOTAL = 52.91% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.35 , TOTAL = 8364.6 SECONDS ( 139.4 MIN) WALL CLOCK TIME: STEP = 0.35 , TOTAL = 15809.9 SECONDS ( 263.5 MIN) CPU UTILIZATION: STEP = 100.43%, TOTAL = 52.91% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.34 , TOTAL = 8364.9 SECONDS ( 139.4 MIN) WALL CLOCK TIME: STEP = 0.33 , TOTAL = 15810.3 SECONDS ( 263.5 MIN) CPU UTILIZATION: STEP = 103.33%, TOTAL = 52.91% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.181202884 -265.181202884 0.000039 7.782E-09 1 0.0000 2 -265.181202893 -0.000000008 0.000012 1.017E-09 1 0.0000 3 -265.181202894 -0.000000002 0.000005 3.797E-10 1 0.0000 4 -265.181202894 0.000000000 0.000003 3.004E-10 1 0.0000 5 -265.181202894 0.000000000 0.000001 1.545E-10 1 0.0000 6 -265.181202894 0.000000000 0.000000 7.315E-11 1 0.0000 7 -265.181202894 0.000000000 0.000000 5.024E-11 1 0.0000 8 -265.181202894 0.000000000 0.000000 1.299E-11 1 0.0000 9 -265.181202894 0.000000000 0.000000 5.705E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1812028945 AFTER 9 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 8.53 , TOTAL = 8373.4 SECONDS ( 139.6 MIN) WALL CLOCK TIME: STEP = 17.43 , TOTAL = 15827.7 SECONDS ( 263.8 MIN) CPU UTILIZATION: STEP = 48.93%, TOTAL = 52.90% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.16 , TOTAL = 8373.6 SECONDS ( 139.6 MIN) WALL CLOCK TIME: STEP = 0.32 , TOTAL = 15828.0 SECONDS ( 263.8 MIN) CPU UTILIZATION: STEP = 50.56%, TOTAL = 52.90% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.16 , TOTAL = 8373.8 SECONDS ( 139.6 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 15828.3 SECONDS ( 263.8 MIN) CPU UTILIZATION: STEP = 54.40%, TOTAL = 52.90% Norm(a2) = 0.1725203321 Norm(b2) = 0.1789504183 Norm(a1) = 0.1477308902 Norm(b1) = 0.1880052016 Alpha(a2,b2) = 0.2158832855 Alpha(a1,b1) = 0.4694862388 Alpha(a1,a2) = 0.9777561795 Alpha(b1,b2) = 0.9228852522 Alpha(a1,b2) = 0.3365439766 Alpha(a2,b1) = 0.4198671563 Lambda 1 = -0.0119733151 Lambda 2 = 2.9181499501 Lambda sc = 2.9095148536 Lambda = 2.9095148536 DELTA ENERGY IS 0.000649805469 NSERCH=136 ENERGY= -265.2612332 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 HYDROGEN 1.0 0.0332270 0.0205894 0.0000000 2 OXYGEN 8.0 -0.0811024 0.3823853 0.0000000 3 CARBON 6.0 -0.0143061 -0.3245731 0.0000000 4 CARBON 6.0 0.0589481 0.2070587 0.0000000 5 CARBON 6.0 0.0781048 -0.0207209 0.0000000 6 OXYGEN 8.0 0.1060709 -0.2948022 0.0000000 7 HYDROGEN 1.0 -0.0193675 -0.0329754 0.0000000 8 HYDROGEN 1.0 -0.1300909 0.0719943 0.0000000 9 HYDROGEN 1.0 -0.0314839 -0.0089561 0.0000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 SYM.CRD. 2.2379031 -0.0508550 2 SYM.CRD. -0.1604080 0.0263986 3 SYM.CRD. 0.1825016 -0.1248700 4 SYM.CRD. -0.3765076 0.1606685 5 SYM.CRD. -3.4466145 -0.0534028 6 SYM.CRD. -1.4604658 0.3628630 7 SYM.CRD. 0.0000000 0.0000000 8 SYM.CRD. 0.0000000 0.0000000 9 SYM.CRD. -0.6439073 -0.0850702 10 SYM.CRD. 0.3286505 -0.0257145 11 SYM.CRD. 0.0000000 0.0000000 12 SYM.CRD. -0.7781408 0.0041968 13 SYM.CRD. -0.0945428 0.0246033 14 SYM.CRD. 0.3212382 -0.0460516 15 SYM.CRD. -0.0018921 -0.1467941 16 SYM.CRD. -0.1412691 -0.2258127 17 SYM.CRD. 0.0699651 0.0940979 18 SYM.CRD. 0.0000000 0.0000000 19 SYM.CRD. 0.7207532 -0.1029450 20 SYM.CRD. 0.0000000 0.0000000 21 SYM.CRD. 0.0000000 0.0000000 MAXIMUM GRADIENT = 0.3628630 RMS GRADIENT = 0.1158499 HESSIAN UPDATED USING THE BFGS FORMULA RADIUS OF STEP TAKEN= 0.05722 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00010385 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 5 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 6 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 7 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 8 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 9 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 10 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 11 IS 0.00000004 THE ROOT MEAN SQUARE ERROR IN ITERATION 12 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 13 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 14 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 15 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 16 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 17 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 18 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00755123 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.16255253 TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.40 , TOTAL = 8374.1 SECONDS ( 139.6 MIN) WALL CLOCK TIME: STEP = 0.81 , TOTAL = 15829.1 SECONDS ( 263.8 MIN) CPU UTILIZATION: STEP = 49.49%, TOTAL = 52.90% NSERCH= 137 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -1.5172669670 0.7424461869 0.0000000000 OXYGEN 8.0 0.2468243099 -0.5386796339 0.0000000000 CARBON 6.0 0.9228311778 -1.6802675256 0.0000000000 CARBON 6.0 0.2999635637 -2.8505827881 0.0000000000 CARBON 6.0 -1.2828326508 -1.1692270681 0.0000000000 OXYGEN 8.0 -2.0157079028 -0.0704627915 0.0000000000 HYDROGEN 1.0 1.9923589585 -1.6097341709 0.0000000000 HYDROGEN 1.0 -2.1552453948 -1.8424478937 0.0000000000 HYDROGEN 1.0 0.2035385740 -3.9178739249 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -1.5172669670 0.7424461869 0.0000000000 OXYGEN 8.0 0.2468243099 -0.5386796339 0.0000000000 CARBON 6.0 0.9228311778 -1.6802675256 0.0000000000 CARBON 6.0 0.2999635637 -2.8505827881 0.0000000000 CARBON 6.0 -1.2828326508 -1.1692270681 0.0000000000 OXYGEN 8.0 -2.0157079028 -0.0704627915 0.0000000000 HYDROGEN 1.0 1.9923589585 -1.6097341709 0.0000000000 HYDROGEN 1.0 -2.1552453948 -1.8424478937 0.0000000000 HYDROGEN 1.0 0.2035385740 -3.9178739249 0.0000000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 1 2 4.1199933 2.1802067 2 STRETCH 1 6 1.8019549 0.9535536 3 STRETCH 2 3 2.5071531 1.3267284 4 STRETCH 3 4 2.5052963 1.3257458 5 STRETCH 3 7 2.0255047 1.0718510 6 STRETCH 4 5 4.3636719 2.3091559 7 STRETCH 4 9 2.0251023 1.0716381 8 STRETCH 5 6 2.4958617 1.3207532 9 STRETCH 5 8 2.0824148 1.1019665 10 BEND 1 2 3 2.7335441 156.6205376 11 BEND 1 6 5 2.0033219 114.7818906 12 BEND 2 1 6 1.4927239 85.5267789 13 BEND 2 3 4 2.1178633 121.3446305 14 BEND 2 3 7 2.0395811 116.8593901 15 BEND 3 4 5 1.2443046 71.2934004 16 BEND 3 4 9 2.7426018 157.1395091 17 BEND 4 3 7 2.1257409 121.7959793 18 BEND 4 5 6 2.9746128 170.4327620 19 BEND 4 5 8 1.6687785 95.6139647 20 BEND 5 4 9 2.2962789 131.5670905 21 BEND 6 5 8 1.6397940 93.9532733 22 TORSION 1 2 3 4 0.0000000 0.0000000 23 TORSION 1 6 5 4 0.0000000 0.0000000 24 TORSION 2 1 6 5 0.0000000 0.0000000 25 TORSION 2 3 4 5 0.0000000 0.0000000 26 TORSION 3 2 1 6 0.0000000 0.0000000 27 TORSION 3 4 5 6 0.0000000 0.0000000 28 TORSION 7 3 4 9 0.0000000 0.0000000 29 TORSION 8 5 4 9 0.0000000 0.0000000 30 PLA.BEND 1 2 3 7 0.0000000 0.0000000 31 PLA.BEND 1 6 5 8 0.0000000 0.0000000 32 PLA.BEND 2 3 4 9 0.0000000 0.0000000 33 PLA.BEND 3 4 5 8 0.0000000 0.0000000 34 PLA.BEND 5 4 3 7 0.0000000 0.0000000 35 PLA.BEND 6 5 4 9 0.0000000 0.0000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ HYDROGEN OXYGEN CARBON CARBON 1 HYDROGEN 0.0000000 2.1802067 * 3.4385492 4.0264356 2 OXYGEN 2.1802067 * 0.0000000 1.3267284 * 2.3125138 * 3 CARBON 3.4385492 1.3267284 * 0.0000000 1.3257458 * 4 CARBON 4.0264356 2.3125138 * 1.3257458 * 0.0000000 5 CARBON 1.9259943 * 1.6545212 * 2.2640926 * 2.3091559 * 6 OXYGEN 0.9535536 * 2.3104716 * 3.3505945 3.6182042 7 HYDROGEN 4.2249528 2.0479378 * 1.0718510 * 2.0985489 * 8 HYDROGEN 2.6624601 * 2.7330844 * 3.0823462 2.6541264 * 9 HYDROGEN 4.9678723 3.3794715 2.3503753 * 1.0716381 * CARBON OXYGEN HYDROGEN HYDROGEN 1 HYDROGEN 1.9259943 * 0.9535536 * 4.2249528 2.6624601 * 2 OXYGEN 1.6545212 * 2.3104716 * 2.0479378 * 2.7330844 * 3 CARBON 2.2640926 * 3.3505945 1.0718510 * 3.0823462 4 CARBON 2.3091559 * 3.6182042 2.0985489 * 2.6541264 * 5 CARBON 0.0000000 1.3207532 * 3.3046825 1.1019665 * 6 OXYGEN 1.3207532 * 0.0000000 4.2934784 1.7774707 * 7 HYDROGEN 3.3046825 4.2934784 0.0000000 4.1541278 8 HYDROGEN 1.1019665 * 1.7774707 * 4.1541278 0.0000000 9 HYDROGEN 3.1247974 4.4415794 2.9201691 * 3.1418553 HYDROGEN 1 HYDROGEN 4.9678723 2 OXYGEN 3.3794715 3 CARBON 2.3503753 * 4 CARBON 1.0716381 * 5 CARBON 3.1247974 6 OXYGEN 4.4415794 7 HYDROGEN 2.9201691 * 8 HYDROGEN 3.1418553 9 HYDROGEN 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.11 , TOTAL = 8374.3 SECONDS ( 139.6 MIN) WALL CLOCK TIME: STEP = 0.21 , TOTAL = 15829.3 SECONDS ( 263.8 MIN) CPU UTILIZATION: STEP = 52.67%, TOTAL = 52.90% CONDITION NUMBER OF OVERLAP MATRIX IS: 3.16606288E+00 ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.24 , TOTAL = 8374.5 SECONDS ( 139.6 MIN) WALL CLOCK TIME: STEP = 0.49 , TOTAL = 15829.8 SECONDS ( 263.8 MIN) CPU UTILIZATION: STEP = 48.50%, TOTAL = 52.90% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.180704301 -265.180704301 0.005536 5.111E-05 1 0.0000 2 -265.180865917 -0.000161616 0.001867 3.254E-05 1 0.0000 3 -265.180892856 -0.000026940 0.000837 1.076E-05 1 0.0000 4 -265.180896535 -0.000003679 0.000429 1.754E-05 1 0.0000 5 -265.180898083 -0.000001548 0.000133 3.280E-06 1 0.0000 6 -265.180898235 -0.000000152 0.000068 1.616E-06 1 0.0000 7 -265.180898272 -0.000000037 0.000022 7.502E-07 1 0.0000 8 -265.180898279 -0.000000007 0.000011 5.258E-07 1 0.0000 9 -265.180898282 -0.000000002 0.000007 1.894E-07 1 0.0000 10 -265.180898282 -0.000000001 0.000004 2.685E-08 1 0.0000 11 -265.180898282 0.000000000 0.000001 1.488E-09 1 0.0000 12 -265.180898282 0.000000000 0.000001 1.386E-10 1 0.0000 13 -265.180898283 0.000000000 0.000000 1.511E-11 1 0.0000 14 -265.180898283 0.000000000 0.000000 2.238E-12 1 0.0000 15 -265.180898283 0.000000000 0.000000 4.506E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1808982825 AFTER 15 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 14.57 , TOTAL = 8389.1 SECONDS ( 139.8 MIN) WALL CLOCK TIME: STEP = 29.44 , TOTAL = 15859.3 SECONDS ( 264.3 MIN) CPU UTILIZATION: STEP = 49.49%, TOTAL = 52.90% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.15 , TOTAL = 8389.2 SECONDS ( 139.8 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 15859.6 SECONDS ( 264.3 MIN) CPU UTILIZATION: STEP = 51.60%, TOTAL = 52.90% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.16 , TOTAL = 8389.4 SECONDS ( 139.8 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 15859.8 SECONDS ( 264.3 MIN) CPU UTILIZATION: STEP = 55.53%, TOTAL = 52.90% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.180959617 -265.180959617 0.000045 1.254E-08 1 0.0000 2 -265.180959630 -0.000000013 0.000019 5.090E-09 1 0.0000 3 -265.180959633 -0.000000003 0.000007 2.261E-09 1 0.0000 4 -265.180959633 -0.000000001 0.000003 3.286E-10 1 0.0000 5 -265.180959634 0.000000000 0.000001 2.709E-10 1 0.0000 6 -265.180959634 0.000000000 0.000000 1.341E-10 1 0.0000 7 -265.180959634 0.000000000 0.000000 6.945E-11 1 0.0000 8 -265.180959634 0.000000000 0.000000 2.944E-11 1 0.0000 9 -265.180959634 0.000000000 0.000000 5.981E-12 1 0.0000 10 -265.180959634 0.000000000 0.000000 7.707E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1809596335 AFTER 10 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 10.48 , TOTAL = 8399.9 SECONDS ( 140.0 MIN) WALL CLOCK TIME: STEP = 19.24 , TOTAL = 15879.1 SECONDS ( 264.7 MIN) CPU UTILIZATION: STEP = 54.47%, TOTAL = 52.90% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.16 , TOTAL = 8400.0 SECONDS ( 140.0 MIN) WALL CLOCK TIME: STEP = 0.31 , TOTAL = 15879.4 SECONDS ( 264.7 MIN) CPU UTILIZATION: STEP = 51.19%, TOTAL = 52.90% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.16 , TOTAL = 8400.2 SECONDS ( 140.0 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 15879.7 SECONDS ( 264.7 MIN) CPU UTILIZATION: STEP = 55.54%, TOTAL = 52.90% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.181020914 -265.181020914 0.000059 1.666E-08 1 0.0000 2 -265.181020936 -0.000000023 0.000023 5.971E-09 1 0.0000 3 -265.181020941 -0.000000004 0.000008 3.887E-09 1 0.0000 4 -265.181020942 -0.000000001 0.000004 6.810E-10 1 0.0000 5 -265.181020942 0.000000000 0.000002 7.430E-10 1 0.0000 6 -265.181020942 0.000000000 0.000001 5.551E-10 1 0.0000 7 -265.181020942 0.000000000 0.000000 1.922E-10 1 0.0000 8 -265.181020942 0.000000000 0.000000 7.830E-11 1 0.0000 9 -265.181020942 0.000000000 0.000000 1.134E-11 1 0.0000 10 -265.181020942 0.000000000 0.000000 1.789E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1810209419 AFTER 10 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 10.20 , TOTAL = 8410.4 SECONDS ( 140.2 MIN) WALL CLOCK TIME: STEP = 19.96 , TOTAL = 15899.6 SECONDS ( 265.0 MIN) CPU UTILIZATION: STEP = 51.10%, TOTAL = 52.90% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.14 , TOTAL = 8410.5 SECONDS ( 140.2 MIN) WALL CLOCK TIME: STEP = 0.28 , TOTAL = 15899.9 SECONDS ( 265.0 MIN) CPU UTILIZATION: STEP = 49.36%, TOTAL = 52.90% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.16 , TOTAL = 8410.7 SECONDS ( 140.2 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 15900.2 SECONDS ( 265.0 MIN) CPU UTILIZATION: STEP = 55.35%, TOTAL = 52.90% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.180836971 -265.180836971 0.000110 4.859E-08 1 0.0000 2 -265.180837038 -0.000000067 0.000037 1.403E-08 1 0.0000 3 -265.180837051 -0.000000012 0.000014 1.308E-08 1 0.0000 4 -265.180837054 -0.000000003 0.000009 2.187E-09 1 0.0000 5 -265.180837054 -0.000000001 0.000003 1.607E-09 1 0.0000 6 -265.180837054 0.000000000 0.000001 2.197E-09 1 0.0000 7 -265.180837054 0.000000000 0.000001 5.025E-10 1 0.0000 8 -265.180837054 0.000000000 0.000000 3.311E-10 1 0.0000 9 -265.180837054 0.000000000 0.000000 2.879E-11 1 0.0000 10 -265.180837054 0.000000000 0.000000 7.896E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1808370544 AFTER 10 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 10.93 , TOTAL = 8421.6 SECONDS ( 140.4 MIN) WALL CLOCK TIME: STEP = 19.02 , TOTAL = 15919.2 SECONDS ( 265.3 MIN) CPU UTILIZATION: STEP = 57.47%, TOTAL = 52.90% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.28 , TOTAL = 8421.9 SECONDS ( 140.4 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 15919.5 SECONDS ( 265.3 MIN) CPU UTILIZATION: STEP = 97.07%, TOTAL = 52.90% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.31 , TOTAL = 8422.2 SECONDS ( 140.4 MIN) WALL CLOCK TIME: STEP = 0.30 , TOTAL = 15919.8 SECONDS ( 265.3 MIN) CPU UTILIZATION: STEP = 104.00%, TOTAL = 52.90% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.180775736 -265.180775736 0.000012 5.800E-09 1 0.0000 2 -265.180775738 -0.000000001 0.000007 3.646E-09 1 0.0000 3 -265.180775738 0.000000000 0.000003 2.457E-10 1 0.0000 4 -265.180775738 0.000000000 0.000001 1.317E-10 1 0.0000 5 -265.180775738 0.000000000 0.000000 1.228E-10 1 0.0000 6 -265.180775738 0.000000000 0.000000 2.706E-11 1 0.0000 7 -265.180775738 0.000000000 0.000000 1.831E-11 1 0.0000 8 -265.180775738 0.000000000 0.000000 5.861E-12 1 0.0000 9 -265.180775738 0.000000000 0.000000 1.659E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1807757379 AFTER 9 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 8.71 , TOTAL = 8430.9 SECONDS ( 140.5 MIN) WALL CLOCK TIME: STEP = 17.76 , TOTAL = 15937.6 SECONDS ( 265.6 MIN) CPU UTILIZATION: STEP = 49.04%, TOTAL = 52.90% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.10 , TOTAL = 8431.0 SECONDS ( 140.5 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 15937.9 SECONDS ( 265.6 MIN) CPU UTILIZATION: STEP = 34.80%, TOTAL = 52.90% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.11 , TOTAL = 8431.1 SECONDS ( 140.5 MIN) WALL CLOCK TIME: STEP = 0.30 , TOTAL = 15938.2 SECONDS ( 265.6 MIN) CPU UTILIZATION: STEP = 37.02%, TOTAL = 52.90% Norm(a2) = 0.1381702866 Norm(b2) = 0.1814557481 Norm(a1) = 0.1725203321 Norm(b1) = 0.1789504183 Alpha(a2,b2) = 0.5589085578 Alpha(a1,b1) = 0.2158832855 Alpha(a1,a2) = 0.9300551460 Alpha(b1,b2) = 0.8818409962 Alpha(a1,b2) = 0.5333781773 Alpha(a2,b1) = 0.3969212655 Lambda 1 = -0.2816070193 Lambda 2 = 2.4810841687 Lambda sc = 0.0000000000 Lambda = -0.2816070193 DELTA ENERGY IS 0.000261394825 NSERCH=137 ENERGY= -265.2626812 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 HYDROGEN 1.0 -0.0049550 0.0005944 0.0000000 2 OXYGEN 8.0 0.0574117 0.0118509 0.0000000 3 CARBON 6.0 -0.0442036 0.0374792 0.0000000 4 CARBON 6.0 0.0844168 -0.0173565 0.0000000 5 CARBON 6.0 -0.0046165 -0.0193702 0.0000000 6 OXYGEN 8.0 -0.0233687 -0.0080253 0.0000000 7 HYDROGEN 1.0 -0.0059496 -0.0214695 0.0000000 8 HYDROGEN 1.0 -0.0314927 0.0222836 0.0000000 9 HYDROGEN 1.0 -0.0272424 -0.0059865 0.0000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 SYM.CRD. 2.2381790 0.0236364 2 SYM.CRD. -0.1654317 0.0142545 3 SYM.CRD. 0.1750227 0.0104824 4 SYM.CRD. -0.3822748 0.0492565 5 SYM.CRD. -3.4567092 -0.0073139 6 SYM.CRD. -1.4621264 0.0346269 7 SYM.CRD. 0.0000000 0.0000000 8 SYM.CRD. 0.0000000 0.0000000 9 SYM.CRD. -0.6523474 -0.0618283 10 SYM.CRD. 0.3416535 -0.0288823 11 SYM.CRD. 0.0000000 0.0000000 12 SYM.CRD. -0.7886270 -0.0284140 13 SYM.CRD. -0.0994111 0.0144786 14 SYM.CRD. 0.3347059 -0.0088733 15 SYM.CRD. 0.0022819 0.0365299 16 SYM.CRD. -0.1474543 -0.0123005 17 SYM.CRD. 0.0716916 0.0255931 18 SYM.CRD. 0.0000000 0.0000000 19 SYM.CRD. 0.7298969 0.0206554 20 SYM.CRD. 0.0000000 0.0000000 21 SYM.CRD. 0.0000000 0.0000000 MAXIMUM GRADIENT = 0.0618283 RMS GRADIENT = 0.0247564 HESSIAN UPDATED USING THE BFGS FORMULA RADIUS OF STEP TAKEN= 0.10482 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00034286 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000006 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 5 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 6 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 7 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 8 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 9 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 10 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.01388837 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.15494833 TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.16 , TOTAL = 8431.3 SECONDS ( 140.5 MIN) WALL CLOCK TIME: STEP = 0.51 , TOTAL = 15938.7 SECONDS ( 265.6 MIN) CPU UTILIZATION: STEP = 31.46%, TOTAL = 52.90% NSERCH= 138 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -1.4736540933 0.7258413306 0.0000000000 OXYGEN 8.0 0.2419721789 -0.5437034267 0.0000000000 CARBON 6.0 0.9259656490 -1.6760017433 0.0000000000 CARBON 6.0 0.2991794791 -2.8407804240 0.0000000000 CARBON 6.0 -1.2949691365 -1.1783690636 0.0000000000 OXYGEN 8.0 -2.0058595742 -0.0688019102 0.0000000000 HYDROGEN 1.0 1.9975837556 -1.6077710897 0.0000000000 HYDROGEN 1.0 -2.1701563571 -1.8518467300 0.0000000000 HYDROGEN 1.0 0.2068400147 -3.8991163188 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -1.4736540933 0.7258413306 0.0000000000 OXYGEN 8.0 0.2419721789 -0.5437034267 0.0000000000 CARBON 6.0 0.9259656490 -1.6760017433 0.0000000000 CARBON 6.0 0.2991794791 -2.8407804240 0.0000000000 CARBON 6.0 -1.2949691365 -1.1783690636 0.0000000000 OXYGEN 8.0 -2.0058595742 -0.0688019102 0.0000000000 HYDROGEN 1.0 1.9975837556 -1.6077710897 0.0000000000 HYDROGEN 1.0 -2.1701563571 -1.8518467300 0.0000000000 HYDROGEN 1.0 0.2068400147 -3.8991163188 0.0000000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 1 2 4.0331895 2.1342721 2 STRETCH 1 6 1.8073335 0.9563998 3 STRETCH 2 3 2.4998343 1.3228555 4 STRETCH 3 4 2.4995656 1.3227132 5 STRETCH 3 7 2.0291652 1.0737881 6 STRETCH 4 5 4.3524953 2.3032415 7 STRETCH 4 9 2.0075628 1.0623566 8 STRETCH 5 6 2.4902147 1.3177650 9 STRETCH 5 8 2.0868641 1.1043210 10 BEND 1 2 3 2.7512703 157.6361761 11 BEND 1 6 5 1.9816607 113.5407933 12 BEND 2 1 6 1.5238613 87.3108201 13 BEND 2 3 4 2.1045084 120.5794514 14 BEND 2 3 7 2.0506222 117.4919946 15 BEND 3 4 5 1.2581132 72.0845744 16 BEND 3 4 9 2.7349484 156.7010004 17 BEND 4 3 7 2.1280547 121.9285539 18 BEND 4 5 6 2.9469568 168.8481846 19 BEND 4 5 8 1.6793561 96.2200143 20 BEND 5 4 9 2.2901237 131.2144252 21 BEND 6 5 8 1.6568725 94.9318010 22 TORSION 1 2 3 4 0.0000000 0.0000000 23 TORSION 1 6 5 4 0.0000000 0.0000000 24 TORSION 2 1 6 5 0.0000000 0.0000000 25 TORSION 2 3 4 5 0.0000000 0.0000000 26 TORSION 3 2 1 6 0.0000000 0.0000000 27 TORSION 3 4 5 6 0.0000000 0.0000000 28 TORSION 7 3 4 9 0.0000000 0.0000009 29 TORSION 8 5 4 9 0.0000000 0.0000000 30 PLA.BEND 1 2 3 7 0.0000000 0.0000000 31 PLA.BEND 1 6 5 8 0.0000000 0.0000000 32 PLA.BEND 2 3 4 9 0.0000000 0.0000000 33 PLA.BEND 3 4 5 8 0.0000000 0.0000000 34 PLA.BEND 5 4 3 7 0.0000000 0.0000000 35 PLA.BEND 6 5 4 9 0.0000000 0.0000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ HYDROGEN OXYGEN CARBON CARBON 1 HYDROGEN 0.0000000 2.1342721 * 3.3951473 3.9829298 2 OXYGEN 2.1342721 * 0.0000000 1.3228555 * 2.2977892 * 3 CARBON 3.3951473 1.3228555 * 0.0000000 1.3227132 * 4 CARBON 3.9829298 2.2977892 * 1.3227132 * 0.0000000 5 CARBON 1.9125756 * 1.6628256 * 2.2760030 * 2.3032415 * 6 OXYGEN 0.9563998 * 2.2974506 * 3.3434549 3.6051449 7 HYDROGEN 4.1827311 2.0529033 * 1.0737881 * 2.0987828 * 8 HYDROGEN 2.6701294 * 2.7440122 * 3.1011116 2.6600018 * 9 HYDROGEN 4.9208021 3.3555968 2.3365316 * 1.0623566 * CARBON OXYGEN HYDROGEN HYDROGEN 1 HYDROGEN 1.9125756 * 0.9563998 * 4.1827311 2.6701294 * 2 OXYGEN 1.6628256 * 2.2974506 * 2.0529033 * 2.7440122 * 3 CARBON 2.2760030 * 3.3434549 1.0737881 * 3.1011116 4 CARBON 2.3032415 * 3.6051449 2.0987828 * 2.6600018 * 5 CARBON 0.0000000 1.3177650 * 3.3204353 1.1043210 * 6 OXYGEN 1.3177650 * 0.0000000 4.2890540 1.7905983 * 7 HYDROGEN 3.3204353 4.2890540 0.0000000 4.1748809 8 HYDROGEN 1.1043210 * 1.7905983 * 4.1748809 0.0000000 9 HYDROGEN 3.1077156 4.4234995 2.9080966 * 3.1371045 HYDROGEN 1 HYDROGEN 4.9208021 2 OXYGEN 3.3555968 3 CARBON 2.3365316 * 4 CARBON 1.0623566 * 5 CARBON 3.1077156 6 OXYGEN 4.4234995 7 HYDROGEN 2.9080966 * 8 HYDROGEN 3.1371045 9 HYDROGEN 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.10 , TOTAL = 8431.4 SECONDS ( 140.5 MIN) WALL CLOCK TIME: STEP = 0.27 , TOTAL = 15938.9 SECONDS ( 265.6 MIN) CPU UTILIZATION: STEP = 36.56%, TOTAL = 52.90% CONDITION NUMBER OF OVERLAP MATRIX IS: 3.17402848E+00 ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.16 , TOTAL = 8431.5 SECONDS ( 140.5 MIN) WALL CLOCK TIME: STEP = 0.49 , TOTAL = 15939.4 SECONDS ( 265.7 MIN) CPU UTILIZATION: STEP = 32.40%, TOTAL = 52.90% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.181428749 -265.181428749 0.008646 1.176E-04 1 0.0000 2 -265.181828309 -0.000399560 0.002541 6.350E-05 1 0.0000 3 -265.181884512 -0.000056203 0.001091 1.933E-05 1 0.0000 4 -265.181891299 -0.000006787 0.000666 3.208E-05 1 0.0000 5 -265.181894322 -0.000003023 0.000211 6.486E-06 1 0.0000 6 -265.181894710 -0.000000388 0.000112 2.689E-06 1 0.0000 7 -265.181894800 -0.000000090 0.000028 1.378E-06 1 0.0000 8 -265.181894814 -0.000000014 0.000018 7.589E-07 1 0.0000 9 -265.181894819 -0.000000004 0.000008 4.820E-07 1 0.0000 10 -265.181894820 -0.000000002 0.000005 8.154E-08 1 0.0000 11 -265.181894821 0.000000000 0.000002 4.389E-09 1 0.0000 12 -265.181894821 0.000000000 0.000001 2.833E-10 1 0.0000 13 -265.181894821 0.000000000 0.000000 4.179E-11 1 0.0000 14 -265.181894821 0.000000000 0.000000 6.006E-12 1 0.0000 15 -265.181894821 0.000000000 0.000000 1.022E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1818948209 AFTER 15 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 14.71 , TOTAL = 8446.3 SECONDS ( 140.8 MIN) WALL CLOCK TIME: STEP = 29.52 , TOTAL = 15969.0 SECONDS ( 266.1 MIN) CPU UTILIZATION: STEP = 49.84%, TOTAL = 52.89% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.28 , TOTAL = 8446.5 SECONDS ( 140.8 MIN) WALL CLOCK TIME: STEP = 0.28 , TOTAL = 15969.2 SECONDS ( 266.2 MIN) CPU UTILIZATION: STEP = 101.34%, TOTAL = 52.89% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.36 , TOTAL = 8446.9 SECONDS ( 140.8 MIN) WALL CLOCK TIME: STEP = 0.36 , TOTAL = 15969.6 SECONDS ( 266.2 MIN) CPU UTILIZATION: STEP = 100.54%, TOTAL = 52.89% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.181956573 -265.181956573 0.000081 2.503E-08 1 0.0000 2 -265.181956602 -0.000000029 0.000024 4.374E-09 1 0.0000 3 -265.181956608 -0.000000006 0.000008 2.568E-09 1 0.0000 4 -265.181956610 -0.000000001 0.000006 1.269E-09 1 0.0000 5 -265.181956610 0.000000000 0.000003 5.098E-10 1 0.0000 6 -265.181956610 0.000000000 0.000001 2.837E-10 1 0.0000 7 -265.181956610 0.000000000 0.000000 3.037E-10 1 0.0000 8 -265.181956610 0.000000000 0.000000 7.193E-11 1 0.0000 9 -265.181956610 0.000000000 0.000000 2.847E-11 1 0.0000 10 -265.181956610 0.000000000 0.000000 1.191E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1819566097 AFTER 10 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 19.08 , TOTAL = 8466.0 SECONDS ( 141.1 MIN) WALL CLOCK TIME: STEP = 29.08 , TOTAL = 15998.7 SECONDS ( 266.6 MIN) CPU UTILIZATION: STEP = 65.61%, TOTAL = 52.92% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.16 , TOTAL = 8466.1 SECONDS ( 141.1 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 15999.0 SECONDS ( 266.6 MIN) CPU UTILIZATION: STEP = 55.65%, TOTAL = 52.92% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.15 , TOTAL = 8466.3 SECONDS ( 141.1 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 15999.2 SECONDS ( 266.7 MIN) CPU UTILIZATION: STEP = 51.72%, TOTAL = 52.92% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.182018342 -265.182018342 0.000081 2.510E-08 1 0.0000 2 -265.182018371 -0.000000029 0.000024 4.371E-09 1 0.0000 3 -265.182018378 -0.000000006 0.000009 2.614E-09 1 0.0000 4 -265.182018379 -0.000000001 0.000006 1.322E-09 1 0.0000 5 -265.182018379 0.000000000 0.000003 5.383E-10 1 0.0000 6 -265.182018379 0.000000000 0.000001 3.064E-10 1 0.0000 7 -265.182018379 0.000000000 0.000000 3.152E-10 1 0.0000 8 -265.182018379 0.000000000 0.000000 7.419E-11 1 0.0000 9 -265.182018379 0.000000000 0.000000 2.829E-11 1 0.0000 10 -265.182018379 0.000000000 0.000000 1.214E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1820183788 AFTER 10 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 10.60 , TOTAL = 8476.9 SECONDS ( 141.3 MIN) WALL CLOCK TIME: STEP = 19.84 , TOTAL = 16019.1 SECONDS ( 267.0 MIN) CPU UTILIZATION: STEP = 53.42%, TOTAL = 52.92% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.10 , TOTAL = 8477.0 SECONDS ( 141.3 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 16019.4 SECONDS ( 267.0 MIN) CPU UTILIZATION: STEP = 34.64%, TOTAL = 52.92% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.10 , TOTAL = 8477.1 SECONDS ( 141.3 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 16019.7 SECONDS ( 267.0 MIN) CPU UTILIZATION: STEP = 34.95%, TOTAL = 52.92% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.181833674 -265.181833674 0.000123 5.714E-08 1 0.0000 2 -265.181833743 -0.000000068 0.000039 1.143E-08 1 0.0000 3 -265.181833758 -0.000000015 0.000013 7.563E-09 1 0.0000 4 -265.181833761 -0.000000003 0.000010 3.180E-09 1 0.0000 5 -265.181833761 0.000000000 0.000005 1.082E-09 1 0.0000 6 -265.181833761 0.000000000 0.000001 9.833E-10 1 0.0000 7 -265.181833761 0.000000000 0.000001 7.239E-10 1 0.0000 8 -265.181833761 0.000000000 0.000000 2.419E-10 1 0.0000 9 -265.181833761 0.000000000 0.000000 5.788E-11 1 0.0000 10 -265.181833761 0.000000000 0.000000 4.224E-12 1 0.0000 11 -265.181833761 0.000000000 0.000000 6.434E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1818337612 AFTER 11 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 9.85 , TOTAL = 8486.9 SECONDS ( 141.4 MIN) WALL CLOCK TIME: STEP = 21.67 , TOTAL = 16041.3 SECONDS ( 267.4 MIN) CPU UTILIZATION: STEP = 45.45%, TOTAL = 52.91% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.35 , TOTAL = 8487.3 SECONDS ( 141.5 MIN) WALL CLOCK TIME: STEP = 0.35 , TOTAL = 16041.7 SECONDS ( 267.4 MIN) CPU UTILIZATION: STEP = 100.10%, TOTAL = 52.91% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.35 , TOTAL = 8487.6 SECONDS ( 141.5 MIN) WALL CLOCK TIME: STEP = 0.34 , TOTAL = 16042.0 SECONDS ( 267.4 MIN) CPU UTILIZATION: STEP = 102.90%, TOTAL = 52.91% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.181772619 -265.181772619 0.000038 7.458E-09 1 0.0000 2 -265.181772627 -0.000000008 0.000012 9.468E-10 1 0.0000 3 -265.181772629 -0.000000001 0.000005 3.218E-10 1 0.0000 4 -265.181772629 0.000000000 0.000002 1.871E-10 1 0.0000 5 -265.181772629 0.000000000 0.000001 1.251E-10 1 0.0000 6 -265.181772629 0.000000000 0.000000 4.918E-11 1 0.0000 7 -265.181772629 0.000000000 0.000000 2.441E-11 1 0.0000 8 -265.181772629 0.000000000 0.000000 1.294E-11 1 0.0000 9 -265.181772629 0.000000000 0.000000 4.011E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1817726287 AFTER 9 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 7.37 , TOTAL = 8495.0 SECONDS ( 141.6 MIN) WALL CLOCK TIME: STEP = 17.85 , TOTAL = 16059.9 SECONDS ( 267.7 MIN) CPU UTILIZATION: STEP = 41.29%, TOTAL = 52.90% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.27 , TOTAL = 8495.3 SECONDS ( 141.6 MIN) WALL CLOCK TIME: STEP = 0.28 , TOTAL = 16060.1 SECONDS ( 267.7 MIN) CPU UTILIZATION: STEP = 97.22%, TOTAL = 52.90% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.31 , TOTAL = 8495.6 SECONDS ( 141.6 MIN) WALL CLOCK TIME: STEP = 0.30 , TOTAL = 16060.4 SECONDS ( 267.7 MIN) CPU UTILIZATION: STEP = 104.63%, TOTAL = 52.90% Norm(a2) = 0.1670738819 Norm(b2) = 0.1813240068 Norm(a1) = 0.1381702866 Norm(b1) = 0.1814557481 Alpha(a2,b2) = 0.2041974595 Alpha(a1,b1) = 0.5589085578 Alpha(a1,a2) = 0.9424549221 Alpha(b1,b2) = 0.9005865697 Alpha(a1,b2) = 0.3916328223 Alpha(a2,b1) = 0.4879166124 Lambda 1 = -0.0319726707 Lambda 2 = 2.4080367112 Lambda sc = 0.0000000000 Lambda = -0.0319726707 DELTA ENERGY IS 0.001034241432 NSERCH=138 ENERGY= -265.2638094 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 HYDROGEN 1.0 0.0004078 0.0028834 0.0000000 2 OXYGEN 8.0 0.0575553 0.0386964 0.0000000 3 CARBON 6.0 -0.0491232 0.0221548 0.0000000 4 CARBON 6.0 0.0774839 -0.0170652 0.0000000 5 CARBON 6.0 -0.0064932 -0.0253014 0.0000000 6 OXYGEN 8.0 -0.0163558 -0.0227757 0.0000000 7 HYDROGEN 1.0 -0.0040980 -0.0213184 0.0000000 8 HYDROGEN 1.0 -0.0326866 0.0209950 0.0000000 9 HYDROGEN 1.0 -0.0266903 0.0017311 0.0000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 SYM.CRD. 2.2342714 0.0147283 2 SYM.CRD. -0.1630405 0.0100146 3 SYM.CRD. 0.1878957 0.0054977 4 SYM.CRD. -0.3725827 0.0702925 5 SYM.CRD. -3.4372458 -0.0100895 6 SYM.CRD. -1.4617434 0.0498361 7 SYM.CRD. 0.0000000 0.0000000 8 SYM.CRD. 0.0000000 0.0000000 9 SYM.CRD. -0.6368194 -0.0665811 10 SYM.CRD. 0.3178892 -0.0245442 11 SYM.CRD. 0.0000000 0.0000000 12 SYM.CRD. -0.7686344 -0.0177822 13 SYM.CRD. -0.0857047 0.0232931 14 SYM.CRD. 0.3082470 -0.0086667 15 SYM.CRD. -0.0083491 0.0279096 16 SYM.CRD. -0.1391867 -0.0242677 17 SYM.CRD. 0.0681391 0.0272178 18 SYM.CRD. 0.0000000 0.0000000 19 SYM.CRD. 0.7185080 0.0181166 20 SYM.CRD. 0.0000000 0.0000000 21 SYM.CRD. 0.0000000 0.0000000 MAXIMUM GRADIENT = 0.0702925 RMS GRADIENT = 0.0278432 HESSIAN UPDATED USING THE BFGS FORMULA RADIUS OF STEP TAKEN= 0.10454 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00028236 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000004 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 5 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 6 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 7 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 8 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 9 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 10 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 11 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 12 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 13 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 14 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 15 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 16 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 17 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 18 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 19 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 20 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 21 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 22 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 23 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 24 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 25 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 26 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 27 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 28 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 29 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 30 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 31 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 32 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 33 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 34 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 35 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 36 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 37 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 38 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 39 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 40 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 41 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 42 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 43 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 44 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 45 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 46 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 47 IS 0.00000004 THE ROOT MEAN SQUARE ERROR IN ITERATION 48 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 49 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 50 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 51 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 52 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 53 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 54 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 55 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 56 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 57 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 58 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 59 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 60 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 61 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 62 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 63 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 64 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 65 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 66 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 67 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 68 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 69 IS 0.00000004 THE ROOT MEAN SQUARE ERROR IN ITERATION 70 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 71 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 72 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 73 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 74 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 75 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 76 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 77 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 78 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 79 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 80 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 81 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 82 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 83 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 84 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 85 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 86 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 87 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 88 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 89 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 90 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 91 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 92 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 93 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 94 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 95 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 96 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 97 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 98 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 99 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 100 IS 0.00000002 WARNING! THE CONVERSION FROM INTERNALS TO CARTESIANS DID NOT CONVERGE IN 100 ITERATIONS. MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.01375706 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.14824399 TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 4.16 , TOTAL = 8499.7 SECONDS ( 141.7 MIN) WALL CLOCK TIME: STEP = 4.17 , TOTAL = 16064.6 SECONDS ( 267.7 MIN) CPU UTILIZATION: STEP = 99.80%, TOTAL = 52.91% NSERCH= 139 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -1.4329057329 0.7056834951 0.0000000000 OXYGEN 8.0 0.2356276928 -0.5464962962 0.0000000000 CARBON 6.0 0.9266616041 -1.6717790364 0.0000000000 CARBON 6.0 0.2973937679 -2.8329358656 0.0000000000 CARBON 6.0 -1.3028029562 -1.1849875856 0.0000000000 OXYGEN 8.0 -1.9948256075 -0.0694096053 0.0000000000 HYDROGEN 1.0 1.9993936907 -1.5972816975 0.0000000000 HYDROGEN 1.0 -2.1727223009 -1.8631389884 0.0000000000 HYDROGEN 1.0 0.1986737128 -3.8890634584 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -1.4329057329 0.7056834951 0.0000000000 OXYGEN 8.0 0.2356276928 -0.5464962962 0.0000000000 CARBON 6.0 0.9266616041 -1.6717790364 0.0000000000 CARBON 6.0 0.2973937679 -2.8329358656 0.0000000000 CARBON 6.0 -1.3028029562 -1.1849875856 0.0000000000 OXYGEN 8.0 -1.9948256075 -0.0694096053 0.0000000000 HYDROGEN 1.0 1.9993936907 -1.5972816975 0.0000000000 HYDROGEN 1.0 -2.1727223009 -1.8631389884 0.0000000000 HYDROGEN 1.0 0.1986737128 -3.8890634584 0.0000000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 1 2 3.9422230 2.0861347 2 STRETCH 1 6 1.8091334 0.9573522 3 STRETCH 2 3 2.4954324 1.3205261 4 STRETCH 3 4 2.4957716 1.3207056 5 STRETCH 3 7 2.0320521 1.0753158 6 STRETCH 4 5 4.3407640 2.2970335 7 STRETCH 4 9 2.0044917 1.0607314 8 STRETCH 5 6 2.4808076 1.3127870 9 STRETCH 5 8 2.0844020 1.1030181 10 BEND 1 2 3 2.7653177 158.4410334 11 BEND 1 6 5 1.9590720 112.2465582 12 BEND 2 1 6 1.5542853 89.0539860 13 BEND 2 3 4 2.0942437 119.9913230 14 BEND 2 3 7 2.0521825 117.5813985 15 BEND 3 4 5 1.2673258 72.6124186 16 BEND 3 4 9 2.7381677 156.8854531 17 BEND 4 3 7 2.1367591 122.4272785 18 BEND 4 5 6 2.9261262 167.6546809 19 BEND 4 5 8 1.6793438 96.2193115 20 BEND 5 4 9 2.2776918 130.5021283 21 BEND 6 5 8 1.6777153 96.1260077 22 TORSION 1 2 3 4 0.0000000 0.0000000 23 TORSION 1 6 5 4 0.0000000 0.0000000 24 TORSION 2 1 6 5 0.0000000 0.0000000 25 TORSION 2 3 4 5 0.0000000 0.0000000 26 TORSION 3 2 1 6 0.0000000 0.0000009 27 TORSION 3 4 5 6 0.0000000 0.0000000 28 TORSION 7 3 4 9 0.0000000 0.0000000 29 TORSION 8 5 4 9 0.0000000 0.0000000 30 PLA.BEND 1 2 3 7 0.0000000 0.0000000 31 PLA.BEND 1 6 5 8 0.0000000 0.0000000 32 PLA.BEND 2 3 4 9 0.0000000 0.0000000 33 PLA.BEND 3 4 5 8 0.0000000 0.0000000 34 PLA.BEND 5 4 3 7 0.0000000 0.0000000 35 PLA.BEND 6 5 4 9 0.0000000 0.0000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ HYDROGEN OXYGEN CARBON CARBON 1 HYDROGEN 0.0000000 2.0861347 * 3.3496098 3.9390054 2 OXYGEN 2.0861347 * 0.0000000 1.3205261 * 2.2872737 * 3 CARBON 3.3496098 1.3205261 * 0.0000000 1.3207056 * 4 CARBON 3.9390054 2.2872737 * 1.3207056 * 0.0000000 5 CARBON 1.8951422 * 1.6656650 * 2.2819900 * 2.2970335 * 6 OXYGEN 0.9573522 * 2.2809063 * 3.3320677 3.5904522 7 HYDROGEN 4.1333192 2.0530515 * 1.0753158 * 2.1032463 * 8 HYDROGEN 2.6732335 * 2.7447582 * 3.1052857 2.6536728 * 9 HYDROGEN 4.8758334 3.3427714 2.3337345 * 1.0607314 * CARBON OXYGEN HYDROGEN HYDROGEN 1 HYDROGEN 1.8951422 * 0.9573522 * 4.1333192 2.6732335 * 2 OXYGEN 1.6656650 * 2.2809063 * 2.0530515 * 2.7447582 * 3 CARBON 2.2819900 * 3.3320677 1.0753158 * 3.1052857 4 CARBON 2.2970335 * 3.5904522 2.1032463 * 2.6536728 * 5 CARBON 0.0000000 1.3127870 * 3.3278355 1.1030181 * 6 OXYGEN 1.3127870 * 0.0000000 4.2764683 1.8025294 * 7 HYDROGEN 3.3278355 4.2764683 0.0000000 4.1805779 8 HYDROGEN 1.1030181 * 1.8025294 * 4.1805779 0.0000000 9 HYDROGEN 3.0929692 4.4046787 2.9145936 * 3.1189564 HYDROGEN 1 HYDROGEN 4.8758334 2 OXYGEN 3.3427714 3 CARBON 2.3337345 * 4 CARBON 1.0607314 * 5 CARBON 3.0929692 6 OXYGEN 4.4046787 7 HYDROGEN 2.9145936 * 8 HYDROGEN 3.1189564 9 HYDROGEN 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.21 , TOTAL = 8499.9 SECONDS ( 141.7 MIN) WALL CLOCK TIME: STEP = 0.21 , TOTAL = 16064.8 SECONDS ( 267.7 MIN) CPU UTILIZATION: STEP = 100.69%, TOTAL = 52.91% CONDITION NUMBER OF OVERLAP MATRIX IS: 3.18345473E+00 ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.45 , TOTAL = 8500.4 SECONDS ( 141.7 MIN) WALL CLOCK TIME: STEP = 0.45 , TOTAL = 16065.3 SECONDS ( 267.8 MIN) CPU UTILIZATION: STEP = 98.92%, TOTAL = 52.91% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.182784990 -265.182784990 0.006932 7.496E-05 1 0.0000 2 -265.183055242 -0.000270252 0.001882 3.227E-05 1 0.0000 3 -265.183085807 -0.000030565 0.000661 5.896E-06 1 0.0000 4 -265.183088122 -0.000002315 0.000272 5.778E-06 1 0.0000 5 -265.183088984 -0.000000862 0.000139 3.097E-06 1 0.0000 6 -265.183089192 -0.000000208 0.000072 8.426E-07 1 0.0000 7 -265.183089235 -0.000000043 0.000028 2.921E-07 1 0.0000 8 -265.183089242 -0.000000007 0.000011 1.489E-07 1 0.0000 9 -265.183089243 -0.000000001 0.000005 8.545E-08 1 0.0000 10 -265.183089244 -0.000000001 0.000003 6.684E-08 1 0.0000 11 -265.183089244 0.000000000 0.000001 2.846E-09 1 0.0000 12 -265.183089244 0.000000000 0.000001 6.496E-10 1 0.0000 13 -265.183089244 0.000000000 0.000000 2.218E-11 1 0.0000 14 -265.183089244 0.000000000 0.000000 3.225E-12 1 0.0000 15 -265.183089244 0.000000000 0.000000 2.173E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1830892440 AFTER 15 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 14.98 , TOTAL = 8515.4 SECONDS ( 141.9 MIN) WALL CLOCK TIME: STEP = 28.84 , TOTAL = 16094.1 SECONDS ( 268.2 MIN) CPU UTILIZATION: STEP = 51.94%, TOTAL = 52.91% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.29 , TOTAL = 8515.7 SECONDS ( 141.9 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 16094.4 SECONDS ( 268.2 MIN) CPU UTILIZATION: STEP = 100.40%, TOTAL = 52.91% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.28 , TOTAL = 8515.9 SECONDS ( 141.9 MIN) WALL CLOCK TIME: STEP = 0.28 , TOTAL = 16094.7 SECONDS ( 268.2 MIN) CPU UTILIZATION: STEP = 101.41%, TOTAL = 52.91% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.183151492 -265.183151492 0.000081 2.496E-08 1 0.0000 2 -265.183151521 -0.000000029 0.000025 4.413E-09 1 0.0000 3 -265.183151527 -0.000000006 0.000009 2.580E-09 1 0.0000 4 -265.183151528 -0.000000001 0.000006 1.247E-09 1 0.0000 5 -265.183151528 0.000000000 0.000003 5.273E-10 1 0.0000 6 -265.183151528 0.000000000 0.000001 2.691E-10 1 0.0000 7 -265.183151528 0.000000000 0.000000 3.084E-10 1 0.0000 8 -265.183151528 0.000000000 0.000000 7.078E-11 1 0.0000 9 -265.183151528 0.000000000 0.000000 2.927E-11 1 0.0000 10 -265.183151528 0.000000000 0.000000 1.221E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1831515284 AFTER 10 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 10.81 , TOTAL = 8526.8 SECONDS ( 142.1 MIN) WALL CLOCK TIME: STEP = 21.83 , TOTAL = 16116.5 SECONDS ( 268.6 MIN) CPU UTILIZATION: STEP = 49.51%, TOTAL = 52.91% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.07 , TOTAL = 8526.8 SECONDS ( 142.1 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 16116.8 SECONDS ( 268.6 MIN) CPU UTILIZATION: STEP = 24.34%, TOTAL = 52.91% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.09 , TOTAL = 8526.9 SECONDS ( 142.1 MIN) WALL CLOCK TIME: STEP = 0.31 , TOTAL = 16117.1 SECONDS ( 268.6 MIN) CPU UTILIZATION: STEP = 28.93%, TOTAL = 52.91% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.183213756 -265.183213756 0.000081 2.497E-08 1 0.0000 2 -265.183213785 -0.000000029 0.000025 4.404E-09 1 0.0000 3 -265.183213791 -0.000000006 0.000009 2.615E-09 1 0.0000 4 -265.183213792 -0.000000001 0.000006 1.284E-09 1 0.0000 5 -265.183213792 0.000000000 0.000003 5.459E-10 1 0.0000 6 -265.183213792 0.000000000 0.000001 2.859E-10 1 0.0000 7 -265.183213792 0.000000000 0.000001 3.172E-10 1 0.0000 8 -265.183213792 0.000000000 0.000000 7.219E-11 1 0.0000 9 -265.183213792 0.000000000 0.000000 2.897E-11 1 0.0000 10 -265.183213792 0.000000000 0.000000 1.226E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1832137921 AFTER 10 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 11.62 , TOTAL = 8538.5 SECONDS ( 142.3 MIN) WALL CLOCK TIME: STEP = 21.27 , TOTAL = 16138.4 SECONDS ( 269.0 MIN) CPU UTILIZATION: STEP = 54.62%, TOTAL = 52.91% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.14 , TOTAL = 8538.7 SECONDS ( 142.3 MIN) WALL CLOCK TIME: STEP = 0.28 , TOTAL = 16138.7 SECONDS ( 269.0 MIN) CPU UTILIZATION: STEP = 49.92%, TOTAL = 52.91% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.16 , TOTAL = 8538.8 SECONDS ( 142.3 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 16139.0 SECONDS ( 269.0 MIN) CPU UTILIZATION: STEP = 55.54%, TOTAL = 52.91% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.183028406 -265.183028406 0.000124 5.695E-08 1 0.0000 2 -265.183028474 -0.000000068 0.000040 1.154E-08 1 0.0000 3 -265.183028490 -0.000000015 0.000013 7.652E-09 1 0.0000 4 -265.183028492 -0.000000003 0.000010 3.140E-09 1 0.0000 5 -265.183028493 0.000000000 0.000005 1.093E-09 1 0.0000 6 -265.183028493 0.000000000 0.000001 9.762E-10 1 0.0000 7 -265.183028493 0.000000000 0.000001 7.429E-10 1 0.0000 8 -265.183028493 0.000000000 0.000000 2.391E-10 1 0.0000 9 -265.183028493 0.000000000 0.000000 5.822E-11 1 0.0000 10 -265.183028493 0.000000000 0.000000 4.507E-12 1 0.0000 11 -265.183028493 0.000000000 0.000000 7.877E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1830284929 AFTER 11 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 10.67 , TOTAL = 8549.5 SECONDS ( 142.5 MIN) WALL CLOCK TIME: STEP = 21.78 , TOTAL = 16160.7 SECONDS ( 269.3 MIN) CPU UTILIZATION: STEP = 48.99%, TOTAL = 52.90% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.32 , TOTAL = 8549.8 SECONDS ( 142.5 MIN) WALL CLOCK TIME: STEP = 0.31 , TOTAL = 16161.1 SECONDS ( 269.4 MIN) CPU UTILIZATION: STEP = 101.78%, TOTAL = 52.90% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.36 , TOTAL = 8550.2 SECONDS ( 142.5 MIN) WALL CLOCK TIME: STEP = 0.35 , TOTAL = 16161.4 SECONDS ( 269.4 MIN) CPU UTILIZATION: STEP = 102.26%, TOTAL = 52.91% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.182967660 -265.182967660 0.000038 7.410E-09 1 0.0000 2 -265.182967668 -0.000000008 0.000012 9.534E-10 1 0.0000 3 -265.182967669 -0.000000001 0.000005 3.148E-10 1 0.0000 4 -265.182967669 0.000000000 0.000002 1.728E-10 1 0.0000 5 -265.182967669 0.000000000 0.000001 1.087E-10 1 0.0000 6 -265.182967669 0.000000000 0.000000 4.032E-11 1 0.0000 7 -265.182967669 0.000000000 0.000000 2.850E-11 1 0.0000 8 -265.182967669 0.000000000 0.000000 1.129E-11 1 0.0000 9 -265.182967669 0.000000000 0.000000 4.477E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1829676693 AFTER 9 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 9.96 , TOTAL = 8560.1 SECONDS ( 142.7 MIN) WALL CLOCK TIME: STEP = 18.94 , TOTAL = 16180.3 SECONDS ( 269.7 MIN) CPU UTILIZATION: STEP = 52.58%, TOTAL = 52.90% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.28 , TOTAL = 8560.4 SECONDS ( 142.7 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 16180.6 SECONDS ( 269.7 MIN) CPU UTILIZATION: STEP = 96.70%, TOTAL = 52.91% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.35 , TOTAL = 8560.8 SECONDS ( 142.7 MIN) WALL CLOCK TIME: STEP = 0.34 , TOTAL = 16181.0 SECONDS ( 269.7 MIN) CPU UTILIZATION: STEP = 103.83%, TOTAL = 52.91% Norm(a2) = 0.1622218654 Norm(b2) = 0.1793350571 Norm(a1) = 0.1670738819 Norm(b1) = 0.1813240068 Alpha(a2,b2) = 0.1694877637 Alpha(a1,b1) = 0.2041974595 Alpha(a1,a2) = 0.9976473354 Alpha(b1,b2) = 0.9981196828 Alpha(a1,b2) = 0.1807121206 Alpha(a2,b1) = 0.1894491258 Lambda 1 = -0.0188388512 Lambda 2 = 1.8346062138 Lambda sc = 1.7992885243 Lambda = 1.7992885243 DELTA ENERGY IS 0.002106704424 NSERCH=139 ENERGY= -265.2613051 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 HYDROGEN 1.0 0.0272209 0.0123580 0.0000000 2 OXYGEN 8.0 -0.0125858 0.2743098 0.0000000 3 CARBON 6.0 -0.0383570 -0.1839592 0.0000000 4 CARBON 6.0 0.0525417 0.1084353 0.0000000 5 CARBON 6.0 0.0391910 -0.0320501 0.0000000 6 OXYGEN 8.0 0.0615022 -0.2007298 0.0000000 7 HYDROGEN 1.0 -0.0106347 -0.0278402 0.0000000 8 HYDROGEN 1.0 -0.0897598 0.0493083 0.0000000 9 HYDROGEN 1.0 -0.0291184 0.0001679 0.0000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 SYM.CRD. 2.2314910 -0.0298209 2 SYM.CRD. -0.1705108 0.0093335 3 SYM.CRD. 0.1951128 -0.0789264 4 SYM.CRD. -0.3672989 0.1599924 5 SYM.CRD. -3.4149027 -0.0357933 6 SYM.CRD. -1.4639622 0.2526730 7 SYM.CRD. 0.0000000 0.0000000 8 SYM.CRD. 0.0000000 0.0000000 9 SYM.CRD. -0.6255169 -0.0942326 10 SYM.CRD. 0.2929187 -0.0215860 11 SYM.CRD. 0.0000000 0.0000000 12 SYM.CRD. -0.7463305 0.0167503 13 SYM.CRD. -0.0745286 0.0350121 14 SYM.CRD. 0.2817881 -0.0237820 15 SYM.CRD. -0.0222282 -0.0790401 16 SYM.CRD. -0.1324632 -0.1538875 17 SYM.CRD. 0.0683423 0.0656437 18 SYM.CRD. 0.0000000 0.0000000 19 SYM.CRD. 0.7084559 -0.0544400 20 SYM.CRD. 0.0000000 0.0000000 21 SYM.CRD. 0.0000000 0.0000000 MAXIMUM GRADIENT = 0.2526730 RMS GRADIENT = 0.0835371 HESSIAN UPDATED USING THE BFGS FORMULA RADIUS OF STEP TAKEN= 0.10356 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00026612 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 5 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.01350690 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.14922546 TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.15 , TOTAL = 8560.9 SECONDS ( 142.7 MIN) WALL CLOCK TIME: STEP = 0.17 , TOTAL = 16181.1 SECONDS ( 269.7 MIN) CPU UTILIZATION: STEP = 90.81%, TOTAL = 52.91% NSERCH= 140 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -1.4727240201 0.7241766206 0.0000000000 OXYGEN 8.0 0.2418168294 -0.5449843417 0.0000000000 CARBON 6.0 0.9272325656 -1.6751369109 0.0000000000 CARBON 6.0 0.2988532904 -2.8393344895 0.0000000000 CARBON 6.0 -1.2968249932 -1.1788543479 0.0000000000 OXYGEN 8.0 -2.0048982613 -0.0688532647 0.0000000000 HYDROGEN 1.0 1.9977186040 -1.6056033628 0.0000000000 HYDROGEN 1.0 -2.1745710463 -1.8475223863 0.0000000000 HYDROGEN 1.0 0.2082948428 -3.9045353096 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -1.4727240201 0.7241766206 0.0000000000 OXYGEN 8.0 0.2418168294 -0.5449843417 0.0000000000 CARBON 6.0 0.9272325656 -1.6751369109 0.0000000000 CARBON 6.0 0.2988532904 -2.8393344895 0.0000000000 CARBON 6.0 -1.2968249932 -1.1788543479 0.0000000000 OXYGEN 8.0 -2.0048982613 -0.0688532647 0.0000000000 HYDROGEN 1.0 1.9977186040 -1.6056033628 0.0000000000 HYDROGEN 1.0 -2.1745710463 -1.8475223863 0.0000000000 HYDROGEN 1.0 0.2082948428 -3.9045353096 0.0000000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 1 2 4.0311093 2.1331713 2 STRETCH 1 6 1.8047683 0.9550423 3 STRETCH 2 3 2.4977571 1.3217562 4 STRETCH 3 4 2.5000271 1.3229575 5 STRETCH 3 7 2.0271883 1.0727419 6 STRETCH 4 5 4.3518644 2.3029076 7 STRETCH 4 9 2.0201989 1.0690433 8 STRETCH 5 6 2.4880381 1.3166131 9 STRETCH 5 8 2.0851780 1.1034288 10 BEND 1 2 3 2.7531888 157.7460969 11 BEND 1 6 5 1.9827273 113.6019041 12 BEND 2 1 6 1.5246161 87.3540681 13 BEND 2 3 4 2.1014794 120.4059028 14 BEND 2 3 7 2.0511034 117.5195704 15 BEND 3 4 5 1.2604416 72.2179822 16 BEND 3 4 9 2.7314620 156.5012441 17 BEND 4 3 7 2.1306024 122.0745268 18 BEND 4 5 6 2.9439175 168.6740458 19 BEND 4 5 8 1.6852846 96.5596932 20 BEND 5 4 9 2.2912817 131.2807737 21 BEND 6 5 8 1.6539833 94.7662610 22 TORSION 1 2 3 4 0.0000000 0.0000000 23 TORSION 1 6 5 4 0.0000000 0.0000000 24 TORSION 2 1 6 5 0.0000000 0.0000000 25 TORSION 2 3 4 5 0.0000000 0.0000012 26 TORSION 3 2 1 6 0.0000000 0.0000009 27 TORSION 3 4 5 6 0.0000000 0.0000000 28 TORSION 7 3 4 9 0.0000000 0.0000000 29 TORSION 8 5 4 9 0.0000000 0.0000000 30 PLA.BEND 1 2 3 7 0.0000000 0.0000000 31 PLA.BEND 1 6 5 8 0.0000000 0.0000000 32 PLA.BEND 2 3 4 9 0.0000000 0.0000000 33 PLA.BEND 3 4 5 8 0.0000000 0.0000000 34 PLA.BEND 5 4 3 7 0.0000000 0.0000000 35 PLA.BEND 6 5 4 9 0.0000000 0.0000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ HYDROGEN OXYGEN CARBON CARBON 1 HYDROGEN 0.0000000 2.1331713 * 3.3935965 3.9795851 2 OXYGEN 2.1331713 * 0.0000000 1.3217562 * 2.2950590 * 3 CARBON 3.3935965 1.3217562 * 0.0000000 1.3229575 * 4 CARBON 3.9795851 2.2950590 * 1.3229575 * 0.0000000 5 CARBON 1.9111429 * 1.6640943 * 2.2787559 * 2.3029076 * 6 OXYGEN 0.9550423 * 2.2966126 * 3.3432826 3.6031705 7 HYDROGEN 4.1799338 2.0513663 * 1.0727419 * 2.0995799 * 8 HYDROGEN 2.6657504 * 2.7450930 * 3.1065902 2.6648676 * 9 HYDROGEN 4.9245100 3.3597182 2.3424536 * 1.0690433 * CARBON OXYGEN HYDROGEN HYDROGEN 1 HYDROGEN 1.9111429 * 0.9550423 * 4.1799338 2.6657504 * 2 OXYGEN 1.6640943 * 2.2966126 * 2.0513663 * 2.7450930 * 3 CARBON 2.2787559 * 3.3432826 1.0727419 * 3.1065902 4 CARBON 2.3029076 * 3.6031705 2.0995799 * 2.6648676 * 5 CARBON 0.0000000 1.3166131 * 3.3220675 1.1034288 * 6 OXYGEN 1.3166131 * 0.0000000 4.2874868 1.7867436 * 7 HYDROGEN 3.3220675 4.2874868 0.0000000 4.1792973 8 HYDROGEN 1.1034288 * 1.7867436 * 4.1792973 0.0000000 9 HYDROGEN 3.1136349 4.4283948 2.9132672 * 3.1479123 HYDROGEN 1 HYDROGEN 4.9245100 2 OXYGEN 3.3597182 3 CARBON 2.3424536 * 4 CARBON 1.0690433 * 5 CARBON 3.1136349 6 OXYGEN 4.4283948 7 HYDROGEN 2.9132672 * 8 HYDROGEN 3.1479123 9 HYDROGEN 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.22 , TOTAL = 8561.1 SECONDS ( 142.7 MIN) WALL CLOCK TIME: STEP = 0.21 , TOTAL = 16181.3 SECONDS ( 269.7 MIN) CPU UTILIZATION: STEP = 104.73%, TOTAL = 52.91% CONDITION NUMBER OF OVERLAP MATRIX IS: 3.17243480E+00 ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.24 , TOTAL = 8561.4 SECONDS ( 142.7 MIN) WALL CLOCK TIME: STEP = 0.49 , TOTAL = 16181.8 SECONDS ( 269.7 MIN) CPU UTILIZATION: STEP = 49.11%, TOTAL = 52.91% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.181649416 -265.181649416 0.005844 6.620E-05 1 0.0000 2 -265.181890010 -0.000240593 0.001613 2.599E-05 1 0.0000 3 -265.181915394 -0.000025385 0.000406 4.305E-06 1 0.0000 4 -265.181917109 -0.000001715 0.000212 2.382E-06 1 0.0000 5 -265.181917578 -0.000000469 0.000117 1.636E-06 1 0.0000 6 -265.181917712 -0.000000134 0.000052 4.659E-07 1 0.0000 7 -265.181917740 -0.000000027 0.000022 2.236E-07 1 0.0000 8 -265.181917745 -0.000000005 0.000005 5.510E-08 1 0.0000 9 -265.181917746 -0.000000001 0.000002 4.901E-08 1 0.0000 10 -265.181917746 0.000000000 0.000002 1.328E-08 1 0.0000 11 -265.181917746 0.000000000 0.000001 2.964E-09 1 0.0000 12 -265.181917746 0.000000000 0.000001 2.158E-10 1 0.0000 13 -265.181917746 0.000000000 0.000000 1.487E-11 1 0.0000 14 -265.181917746 0.000000000 0.000000 4.343E-12 1 0.0000 15 -265.181917746 0.000000000 0.000000 4.262E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1819177459 AFTER 15 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 16.76 , TOTAL = 8578.1 SECONDS ( 143.0 MIN) WALL CLOCK TIME: STEP = 29.69 , TOTAL = 16211.5 SECONDS ( 270.2 MIN) CPU UTILIZATION: STEP = 56.44%, TOTAL = 52.91% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.10 , TOTAL = 8578.3 SECONDS ( 143.0 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 16211.8 SECONDS ( 270.2 MIN) CPU UTILIZATION: STEP = 34.64%, TOTAL = 52.91% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.10 , TOTAL = 8578.4 SECONDS ( 143.0 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 16212.1 SECONDS ( 270.2 MIN) CPU UTILIZATION: STEP = 35.07%, TOTAL = 52.91% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.181979508 -265.181979508 0.000082 2.588E-08 1 0.0000 2 -265.181979537 -0.000000030 0.000024 4.460E-09 1 0.0000 3 -265.181979544 -0.000000007 0.000009 2.664E-09 1 0.0000 4 -265.181979545 -0.000000001 0.000006 1.454E-09 1 0.0000 5 -265.181979545 0.000000000 0.000003 7.255E-10 1 0.0000 6 -265.181979545 0.000000000 0.000001 2.619E-10 1 0.0000 7 -265.181979545 0.000000000 0.000001 3.132E-10 1 0.0000 8 -265.181979545 0.000000000 0.000000 7.818E-11 1 0.0000 9 -265.181979545 0.000000000 0.000000 3.180E-11 1 0.0000 10 -265.181979545 0.000000000 0.000000 1.385E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1819795451 AFTER 10 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 10.66 , TOTAL = 8589.0 SECONDS ( 143.2 MIN) WALL CLOCK TIME: STEP = 21.71 , TOTAL = 16233.8 SECONDS ( 270.6 MIN) CPU UTILIZATION: STEP = 49.11%, TOTAL = 52.91% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.18 , TOTAL = 8589.2 SECONDS ( 143.2 MIN) WALL CLOCK TIME: STEP = 0.35 , TOTAL = 16234.2 SECONDS ( 270.6 MIN) CPU UTILIZATION: STEP = 51.65%, TOTAL = 52.91% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.18 , TOTAL = 8589.4 SECONDS ( 143.2 MIN) WALL CLOCK TIME: STEP = 0.34 , TOTAL = 16234.5 SECONDS ( 270.6 MIN) CPU UTILIZATION: STEP = 53.56%, TOTAL = 52.91% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.182041289 -265.182041289 0.000082 2.581E-08 1 0.0000 2 -265.182041319 -0.000000030 0.000024 4.453E-09 1 0.0000 3 -265.182041325 -0.000000006 0.000009 2.694E-09 1 0.0000 4 -265.182041326 -0.000000001 0.000006 1.487E-09 1 0.0000 5 -265.182041326 0.000000000 0.000003 7.399E-10 1 0.0000 6 -265.182041326 0.000000000 0.000001 2.669E-10 1 0.0000 7 -265.182041326 0.000000000 0.000001 3.174E-10 1 0.0000 8 -265.182041326 0.000000000 0.000000 7.854E-11 1 0.0000 9 -265.182041326 0.000000000 0.000000 3.171E-11 1 0.0000 10 -265.182041326 0.000000000 0.000000 1.327E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1820413264 AFTER 10 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 8.82 , TOTAL = 8598.2 SECONDS ( 143.3 MIN) WALL CLOCK TIME: STEP = 19.62 , TOTAL = 16254.1 SECONDS ( 270.9 MIN) CPU UTILIZATION: STEP = 44.95%, TOTAL = 52.90% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.11 , TOTAL = 8598.3 SECONDS ( 143.3 MIN) WALL CLOCK TIME: STEP = 0.35 , TOTAL = 16254.5 SECONDS ( 270.9 MIN) CPU UTILIZATION: STEP = 31.64%, TOTAL = 52.90% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.11 , TOTAL = 8598.4 SECONDS ( 143.3 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 16254.8 SECONDS ( 270.9 MIN) CPU UTILIZATION: STEP = 37.65%, TOTAL = 52.90% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.181856699 -265.181856699 0.000125 5.809E-08 1 0.0000 2 -265.181856768 -0.000000069 0.000038 1.149E-08 1 0.0000 3 -265.181856784 -0.000000016 0.000013 7.680E-09 1 0.0000 4 -265.181856787 -0.000000003 0.000010 3.427E-09 1 0.0000 5 -265.181856787 0.000000000 0.000005 1.266E-09 1 0.0000 6 -265.181856787 0.000000000 0.000001 9.353E-10 1 0.0000 7 -265.181856787 0.000000000 0.000001 8.132E-10 1 0.0000 8 -265.181856787 0.000000000 0.000000 2.168E-10 1 0.0000 9 -265.181856787 0.000000000 0.000000 6.329E-11 1 0.0000 10 -265.181856787 0.000000000 0.000000 3.591E-12 1 0.0000 11 -265.181856787 0.000000000 0.000000 7.828E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1818567871 AFTER 11 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 11.47 , TOTAL = 8609.9 SECONDS ( 143.5 MIN) WALL CLOCK TIME: STEP = 24.34 , TOTAL = 16279.1 SECONDS ( 271.3 MIN) CPU UTILIZATION: STEP = 47.12%, TOTAL = 52.89% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.16 , TOTAL = 8610.0 SECONDS ( 143.5 MIN) WALL CLOCK TIME: STEP = 0.31 , TOTAL = 16279.4 SECONDS ( 271.3 MIN) CPU UTILIZATION: STEP = 50.93%, TOTAL = 52.89% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.20 , TOTAL = 8610.2 SECONDS ( 143.5 MIN) WALL CLOCK TIME: STEP = 0.38 , TOTAL = 16279.8 SECONDS ( 271.3 MIN) CPU UTILIZATION: STEP = 52.07%, TOTAL = 52.89% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.181795747 -265.181795747 0.000040 7.768E-09 1 0.0000 2 -265.181795755 -0.000000008 0.000012 1.013E-09 1 0.0000 3 -265.181795757 -0.000000002 0.000005 3.705E-10 1 0.0000 4 -265.181795757 0.000000000 0.000003 2.855E-10 1 0.0000 5 -265.181795757 0.000000000 0.000001 1.461E-10 1 0.0000 6 -265.181795757 0.000000000 0.000000 7.082E-11 1 0.0000 7 -265.181795757 0.000000000 0.000000 4.899E-11 1 0.0000 8 -265.181795757 0.000000000 0.000000 1.256E-11 1 0.0000 9 -265.181795757 0.000000000 0.000000 5.493E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1817957571 AFTER 9 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 9.20 , TOTAL = 8619.4 SECONDS ( 143.7 MIN) WALL CLOCK TIME: STEP = 17.60 , TOTAL = 16297.4 SECONDS ( 271.6 MIN) CPU UTILIZATION: STEP = 52.28%, TOTAL = 52.89% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.15 , TOTAL = 8619.6 SECONDS ( 143.7 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 16297.7 SECONDS ( 271.6 MIN) CPU UTILIZATION: STEP = 51.98%, TOTAL = 52.89% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.16 , TOTAL = 8619.8 SECONDS ( 143.7 MIN) WALL CLOCK TIME: STEP = 0.31 , TOTAL = 16298.0 SECONDS ( 271.6 MIN) CPU UTILIZATION: STEP = 51.60%, TOTAL = 52.89% Norm(a2) = 0.1680525525 Norm(b2) = 0.1783242987 Norm(a1) = 0.1622218654 Norm(b1) = 0.1793350571 Alpha(a2,b2) = 0.1926801089 Alpha(a1,b1) = 0.1694877637 Alpha(a1,a2) = 0.9938206131 Alpha(b1,b2) = 0.9969682615 Alpha(a1,b2) = 0.1677625078 Alpha(a2,b1) = 0.1932003939 Lambda 1 = -0.0144219492 Lambda 2 = 3.7951906902 Lambda sc = 0.0000000000 Lambda = -0.0144219492 DELTA ENERGY IS 0.001179586903 NSERCH=140 ENERGY= -265.2637556 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 HYDROGEN 1.0 -0.0002359 0.0017387 0.0000000 2 OXYGEN 8.0 0.0561768 0.0395319 0.0000000 3 CARBON 6.0 -0.0477395 0.0200999 0.0000000 4 CARBON 6.0 0.0780439 -0.0103781 0.0000000 5 CARBON 6.0 -0.0069991 -0.0241333 0.0000000 6 OXYGEN 8.0 -0.0143975 -0.0246687 0.0000000 7 HYDROGEN 1.0 -0.0048446 -0.0211153 0.0000000 8 HYDROGEN 1.0 -0.0328228 0.0225217 0.0000000 9 HYDROGEN 1.0 -0.0271813 -0.0035968 0.0000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 SYM.CRD. 2.2377604 0.0162836 2 SYM.CRD. -0.1615218 0.0099048 3 SYM.CRD. 0.1869047 0.0032265 4 SYM.CRD. -0.3733559 0.0677984 5 SYM.CRD. -3.4359577 -0.0094893 6 SYM.CRD. -1.4607319 0.0519616 7 SYM.CRD. 0.0000000 0.0000000 8 SYM.CRD. 0.0000000 0.0000000 9 SYM.CRD. -0.6385167 -0.0683282 10 SYM.CRD. 0.3159349 -0.0261885 11 SYM.CRD. 0.0000000 0.0000000 12 SYM.CRD. -0.7671675 -0.0175788 13 SYM.CRD. -0.0899909 0.0195404 14 SYM.CRD. 0.3082470 -0.0086667 15 SYM.CRD. -0.0079233 0.0264334 16 SYM.CRD. -0.1367001 -0.0244055 17 SYM.CRD. 0.0699639 0.0288285 18 SYM.CRD. 0.0000000 0.0000000 19 SYM.CRD. 0.7137696 0.0160709 20 SYM.CRD. 0.0000000 0.0000000 21 SYM.CRD. 0.0000000 0.0000000 MAXIMUM GRADIENT = 0.0683282 RMS GRADIENT = 0.0278299 HESSIAN UPDATED USING THE BFGS FORMULA RADIUS OF STEP TAKEN= 0.10937 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00024331 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 5 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 6 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 7 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 8 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 9 IS 0.00000004 THE ROOT MEAN SQUARE ERROR IN ITERATION 10 IS 0.00000004 THE ROOT MEAN SQUARE ERROR IN ITERATION 11 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 12 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 13 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 14 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 15 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 16 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 17 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 18 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 19 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 20 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 21 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 22 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 23 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 24 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 25 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 26 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 27 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 28 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 29 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 30 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 31 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 32 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 33 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 34 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 35 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 36 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 37 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 38 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 39 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 40 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 41 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 42 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 43 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 44 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 45 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 46 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 47 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 48 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 49 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 50 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 51 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 52 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 53 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 54 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 55 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 56 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 57 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 58 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 59 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 60 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 61 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 62 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 63 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 64 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 65 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 66 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 67 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 68 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 69 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 70 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 71 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 72 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 73 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 74 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 75 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 76 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 77 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 78 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 79 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 80 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 81 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 82 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 83 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 84 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 85 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 86 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 87 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 88 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 89 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 90 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 91 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 92 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 93 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 94 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 95 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 96 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 97 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 98 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 99 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 100 IS 0.00000002 WARNING! THE CONVERSION FROM INTERNALS TO CARTESIANS DID NOT CONVERGE IN 100 ITERATIONS. MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.01342357 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.14293790 TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 2.00 , TOTAL = 8621.8 SECONDS ( 143.7 MIN) WALL CLOCK TIME: STEP = 4.00 , TOTAL = 16302.0 SECONDS ( 271.7 MIN) CPU UTILIZATION: STEP = 49.99%, TOTAL = 52.89% NSERCH= 141 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -1.4347865026 0.7038660118 0.0000000000 OXYGEN 8.0 0.2338006659 -0.5445049044 0.0000000000 CARBON 6.0 0.9245001738 -1.6718310204 0.0000000000 CARBON 6.0 0.2963526115 -2.8346386064 0.0000000000 CARBON 6.0 -1.2984828914 -1.1830469512 0.0000000000 OXYGEN 8.0 -1.9935824914 -0.0713915870 0.0000000000 HYDROGEN 1.0 1.9962361445 -1.5898196984 0.0000000000 HYDROGEN 1.0 -2.1617610412 -1.8649965025 0.0000000000 HYDROGEN 1.0 0.1887122337 -3.8952133982 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -1.4347865026 0.7038660118 0.0000000000 OXYGEN 8.0 0.2338006659 -0.5445049044 0.0000000000 CARBON 6.0 0.9245001738 -1.6718310204 0.0000000000 CARBON 6.0 0.2963526115 -2.8346386064 0.0000000000 CARBON 6.0 -1.2984828914 -1.1830469512 0.0000000000 OXYGEN 8.0 -1.9935824914 -0.0713915870 0.0000000000 HYDROGEN 1.0 1.9962361445 -1.5898196984 0.0000000000 HYDROGEN 1.0 -2.1617610412 -1.8649965025 0.0000000000 HYDROGEN 1.0 0.1887122337 -3.8952133982 0.0000000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 1 2 3.9379881 2.0838937 2 STRETCH 1 6 1.8059269 0.9556554 3 STRETCH 2 3 2.4983936 1.3220930 4 STRETCH 3 4 2.4975078 1.3216243 5 STRETCH 3 7 2.0312083 1.0748692 6 STRETCH 4 5 4.3386624 2.2959214 7 STRETCH 4 9 2.0144916 1.0660231 8 STRETCH 5 6 2.4775894 1.3110839 9 STRETCH 5 8 2.0789600 1.1001383 10 BEND 1 2 3 2.7628160 158.2976965 11 BEND 1 6 5 1.9582481 112.1993514 12 BEND 2 1 6 1.5530151 88.9812092 13 BEND 2 3 4 2.0966084 120.1268105 14 BEND 2 3 7 2.0441201 117.1194570 15 BEND 3 4 5 1.2632047 72.3762958 16 BEND 3 4 9 2.7474514 157.4173715 17 BEND 4 3 7 2.1424568 122.7537326 18 BEND 4 5 6 2.9324784 168.0186366 19 BEND 4 5 8 1.6701287 95.6913267 20 BEND 5 4 9 2.2725292 130.2063327 21 BEND 6 5 8 1.6805782 96.2900367 22 TORSION 1 2 3 4 0.0000000 0.0000000 23 TORSION 1 6 5 4 0.0000000 0.0000000 24 TORSION 2 1 6 5 0.0000000 0.0000000 25 TORSION 2 3 4 5 0.0000000 0.0000000 26 TORSION 3 2 1 6 0.0000000 0.0000000 27 TORSION 3 4 5 6 0.0000000 0.0000000 28 TORSION 7 3 4 9 0.0000000 0.0000000 29 TORSION 8 5 4 9 0.0000000 0.0000000 30 PLA.BEND 1 2 3 7 0.0000000 0.0000000 31 PLA.BEND 1 6 5 8 0.0000000 0.0000000 32 PLA.BEND 2 3 4 9 0.0000000 0.0000000 33 PLA.BEND 3 4 5 8 0.0000000 0.0000000 34 PLA.BEND 5 4 3 7 0.0000000 0.0000000 35 PLA.BEND 6 5 4 9 0.0000000 0.0000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ HYDROGEN OXYGEN CARBON CARBON 1 HYDROGEN 0.0000000 2.0838937 * 3.3481592 3.9392712 2 OXYGEN 2.0838937 * 0.0000000 1.3220930 * 2.2909878 * 3 CARBON 3.3481592 1.3220930 * 0.0000000 1.3216243 * 4 CARBON 3.9392712 2.2909878 * 1.3216243 * 0.0000000 5 CARBON 1.8918296 * 1.6600087 * 2.2760851 * 2.2959214 * 6 OXYGEN 0.9556554 * 2.2770753 * 3.3281546 3.5887793 7 HYDROGEN 4.1270947 2.0491125 * 1.0748692 * 2.1069357 * 8 HYDROGEN 2.6697465 * 2.7354001 * 3.0923003 2.6424475 * 9 HYDROGEN 4.8772205 3.3510118 2.3419678 * 1.0660231 * CARBON OXYGEN HYDROGEN HYDROGEN 1 HYDROGEN 1.8918296 * 0.9556554 * 4.1270947 2.6697465 * 2 OXYGEN 1.6600087 * 2.2770753 * 2.0491125 * 2.7354001 * 3 CARBON 2.2760851 * 3.3281546 1.0748692 * 3.0923003 4 CARBON 2.2959214 * 3.5887793 2.1069357 * 2.6424475 * 5 CARBON 0.0000000 1.3110839 * 3.3197346 1.1001383 * 6 OXYGEN 1.3110839 * 0.0000000 4.2689901 1.8014723 * 7 HYDROGEN 3.3197346 4.2689901 0.0000000 4.1670929 8 HYDROGEN 1.1001383 * 1.8014723 * 4.1670929 0.0000000 9 HYDROGEN 3.0931531 4.4027291 2.9295021 * 3.1058824 HYDROGEN 1 HYDROGEN 4.8772205 2 OXYGEN 3.3510118 3 CARBON 2.3419678 * 4 CARBON 1.0660231 * 5 CARBON 3.0931531 6 OXYGEN 4.4027291 7 HYDROGEN 2.9295021 * 8 HYDROGEN 3.1058824 9 HYDROGEN 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.10 , TOTAL = 8621.9 SECONDS ( 143.7 MIN) WALL CLOCK TIME: STEP = 0.21 , TOTAL = 16302.2 SECONDS ( 271.7 MIN) CPU UTILIZATION: STEP = 47.97%, TOTAL = 52.89% CONDITION NUMBER OF OVERLAP MATRIX IS: 3.18519703E+00 ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.24 , TOTAL = 8622.1 SECONDS ( 143.7 MIN) WALL CLOCK TIME: STEP = 0.46 , TOTAL = 16302.7 SECONDS ( 271.7 MIN) CPU UTILIZATION: STEP = 51.97%, TOTAL = 52.89% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.183414934 -265.183414934 0.004332 6.406E-05 1 0.0000 2 -265.183638241 -0.000223307 0.001511 2.730E-05 1 0.0000 3 -265.183663602 -0.000025361 0.000420 3.891E-06 1 0.0000 4 -265.183665479 -0.000001877 0.000234 1.803E-06 1 0.0000 5 -265.183665835 -0.000000355 0.000125 1.104E-06 1 0.0000 6 -265.183665915 -0.000000081 0.000046 3.094E-07 1 0.0000 7 -265.183665933 -0.000000018 0.000021 2.640E-07 1 0.0000 8 -265.183665938 -0.000000005 0.000009 5.816E-08 1 0.0000 9 -265.183665939 -0.000000001 0.000003 4.593E-08 1 0.0000 10 -265.183665939 0.000000000 0.000002 1.248E-08 1 0.0000 11 -265.183665939 0.000000000 0.000001 2.200E-09 1 0.0000 12 -265.183665939 0.000000000 0.000000 5.928E-10 1 0.0000 13 -265.183665939 0.000000000 0.000000 7.242E-11 1 0.0000 14 -265.183665939 0.000000000 0.000000 4.177E-12 1 0.0000 15 -265.183665939 0.000000000 0.000000 1.780E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1836659390 AFTER 15 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 16.06 , TOTAL = 8638.1 SECONDS ( 144.0 MIN) WALL CLOCK TIME: STEP = 29.33 , TOTAL = 16332.0 SECONDS ( 272.2 MIN) CPU UTILIZATION: STEP = 54.76%, TOTAL = 52.89% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.15 , TOTAL = 8638.3 SECONDS ( 144.0 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 16332.3 SECONDS ( 272.2 MIN) CPU UTILIZATION: STEP = 51.97%, TOTAL = 52.89% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.15 , TOTAL = 8638.4 SECONDS ( 144.0 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 16332.6 SECONDS ( 272.2 MIN) CPU UTILIZATION: STEP = 52.25%, TOTAL = 52.89% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.183728266 -265.183728266 0.000079 2.428E-08 1 0.0000 2 -265.183728294 -0.000000028 0.000025 4.300E-09 1 0.0000 3 -265.183728300 -0.000000006 0.000008 2.447E-09 1 0.0000 4 -265.183728301 -0.000000001 0.000006 1.132E-09 1 0.0000 5 -265.183728301 0.000000000 0.000003 4.365E-10 1 0.0000 6 -265.183728301 0.000000000 0.000001 2.623E-10 1 0.0000 7 -265.183728301 0.000000000 0.000000 2.843E-10 1 0.0000 8 -265.183728301 0.000000000 0.000000 7.258E-11 1 0.0000 9 -265.183728301 0.000000000 0.000000 2.998E-11 1 0.0000 10 -265.183728301 0.000000000 0.000000 1.374E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1837283015 AFTER 10 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 9.32 , TOTAL = 8647.8 SECONDS ( 144.1 MIN) WALL CLOCK TIME: STEP = 19.19 , TOTAL = 16351.8 SECONDS ( 272.5 MIN) CPU UTILIZATION: STEP = 48.56%, TOTAL = 52.89% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.16 , TOTAL = 8647.9 SECONDS ( 144.1 MIN) WALL CLOCK TIME: STEP = 0.31 , TOTAL = 16352.1 SECONDS ( 272.5 MIN) CPU UTILIZATION: STEP = 51.01%, TOTAL = 52.89% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.16 , TOTAL = 8648.1 SECONDS ( 144.1 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 16352.4 SECONDS ( 272.5 MIN) CPU UTILIZATION: STEP = 55.53%, TOTAL = 52.89% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.183790606 -265.183790606 0.000079 2.432E-08 1 0.0000 2 -265.183790634 -0.000000028 0.000025 4.298E-09 1 0.0000 3 -265.183790640 -0.000000006 0.000008 2.500E-09 1 0.0000 4 -265.183790641 -0.000000001 0.000006 1.176E-09 1 0.0000 5 -265.183790641 0.000000000 0.000003 4.559E-10 1 0.0000 6 -265.183790641 0.000000000 0.000001 2.834E-10 1 0.0000 7 -265.183790641 0.000000000 0.000000 2.944E-10 1 0.0000 8 -265.183790641 0.000000000 0.000000 7.541E-11 1 0.0000 9 -265.183790641 0.000000000 0.000000 2.956E-11 1 0.0000 10 -265.183790641 0.000000000 0.000000 1.422E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1837906411 AFTER 10 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 10.81 , TOTAL = 8658.9 SECONDS ( 144.3 MIN) WALL CLOCK TIME: STEP = 20.62 , TOTAL = 16373.0 SECONDS ( 272.9 MIN) CPU UTILIZATION: STEP = 52.44%, TOTAL = 52.89% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.29 , TOTAL = 8659.2 SECONDS ( 144.3 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 16373.3 SECONDS ( 272.9 MIN) CPU UTILIZATION: STEP = 100.18%, TOTAL = 52.89% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.30 , TOTAL = 8659.5 SECONDS ( 144.3 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 16373.6 SECONDS ( 272.9 MIN) CPU UTILIZATION: STEP = 104.15%, TOTAL = 52.89% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.183605245 -265.183605245 0.000121 5.572E-08 1 0.0000 2 -265.183605312 -0.000000067 0.000040 1.131E-08 1 0.0000 3 -265.183605327 -0.000000015 0.000012 7.354E-09 1 0.0000 4 -265.183605330 -0.000000003 0.000010 2.931E-09 1 0.0000 5 -265.183605330 0.000000000 0.000005 9.750E-10 1 0.0000 6 -265.183605331 0.000000000 0.000001 9.335E-10 1 0.0000 7 -265.183605331 0.000000000 0.000001 6.928E-10 1 0.0000 8 -265.183605331 0.000000000 0.000000 2.525E-10 1 0.0000 9 -265.183605331 0.000000000 0.000000 6.180E-11 1 0.0000 10 -265.183605331 0.000000000 0.000000 5.213E-12 1 0.0000 11 -265.183605331 0.000000000 0.000000 6.676E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1836053306 AFTER 11 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 12.00 , TOTAL = 8671.5 SECONDS ( 144.5 MIN) WALL CLOCK TIME: STEP = 22.20 , TOTAL = 16395.8 SECONDS ( 273.3 MIN) CPU UTILIZATION: STEP = 54.05%, TOTAL = 52.89% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.30 , TOTAL = 8671.8 SECONDS ( 144.5 MIN) WALL CLOCK TIME: STEP = 0.30 , TOTAL = 16396.1 SECONDS ( 273.3 MIN) CPU UTILIZATION: STEP = 99.63%, TOTAL = 52.89% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.28 , TOTAL = 8672.1 SECONDS ( 144.5 MIN) WALL CLOCK TIME: STEP = 0.28 , TOTAL = 16396.3 SECONDS ( 273.3 MIN) CPU UTILIZATION: STEP = 101.05%, TOTAL = 52.89% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.183544640 -265.183544640 0.000037 7.210E-09 1 0.0000 2 -265.183544647 -0.000000007 0.000011 9.281E-10 1 0.0000 3 -265.183544649 -0.000000001 0.000004 2.993E-10 1 0.0000 4 -265.183544649 0.000000000 0.000002 1.415E-10 1 0.0000 5 -265.183544649 0.000000000 0.000001 9.098E-11 1 0.0000 6 -265.183544649 0.000000000 0.000000 3.785E-11 1 0.0000 7 -265.183544649 0.000000000 0.000000 1.753E-11 1 0.0000 8 -265.183544649 0.000000000 0.000000 1.172E-11 1 0.0000 9 -265.183544649 0.000000000 0.000000 3.445E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1835446489 AFTER 9 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 8.54 , TOTAL = 8680.6 SECONDS ( 144.7 MIN) WALL CLOCK TIME: STEP = 18.66 , TOTAL = 16415.0 SECONDS ( 273.6 MIN) CPU UTILIZATION: STEP = 45.77%, TOTAL = 52.88% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.10 , TOTAL = 8680.7 SECONDS ( 144.7 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 16415.3 SECONDS ( 273.6 MIN) CPU UTILIZATION: STEP = 34.80%, TOTAL = 52.88% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.11 , TOTAL = 8680.8 SECONDS ( 144.7 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 16415.6 SECONDS ( 273.6 MIN) CPU UTILIZATION: STEP = 38.45%, TOTAL = 52.88% Norm(a2) = 0.1624017913 Norm(b2) = 0.1805209027 Norm(a1) = 0.1680525525 Norm(b1) = 0.1783242987 Alpha(a2,b2) = 0.1773536073 Alpha(a1,b1) = 0.1926801089 Alpha(a1,a2) = 0.9957856863 Alpha(b1,b2) = 0.9959834093 Alpha(a1,b2) = 0.1934490755 Alpha(a2,b1) = 0.1798367592 Lambda 1 = -0.0165508136 Lambda 2 = 2.0516040784 Lambda sc = 0.0000000000 Lambda = -0.0165508136 DELTA ENERGY IS 0.002402966518 NSERCH=141 ENERGY= -265.2656696 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 HYDROGEN 1.0 0.0025092 0.0008428 0.0000000 2 OXYGEN 8.0 0.0542754 0.0395702 0.0000000 3 CARBON 6.0 -0.0494784 0.0186444 0.0000000 4 CARBON 6.0 0.0769691 -0.0107032 0.0000000 5 CARBON 6.0 -0.0115455 -0.0213580 0.0000000 6 OXYGEN 8.0 -0.0120711 -0.0263142 0.0000000 7 HYDROGEN 1.0 -0.0031066 -0.0198400 0.0000000 8 HYDROGEN 1.0 -0.0302437 0.0201323 0.0000000 9 HYDROGEN 1.0 -0.0273084 -0.0009743 0.0000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 SYM.CRD. 2.2319284 0.0132913 2 SYM.CRD. -0.1791954 0.0078315 3 SYM.CRD. 0.1902933 0.0048247 4 SYM.CRD. -0.3710179 0.0683623 5 SYM.CRD. -3.4122291 -0.0071603 6 SYM.CRD. -1.4657455 0.0507611 7 SYM.CRD. 0.0000000 0.0000000 8 SYM.CRD. 0.0000000 0.0000000 9 SYM.CRD. -0.6280719 -0.0655123 10 SYM.CRD. 0.2922247 -0.0245645 11 SYM.CRD. 0.0000000 0.0000000 12 SYM.CRD. -0.7445519 -0.0144964 13 SYM.CRD. -0.0760888 0.0182999 14 SYM.CRD. 0.2817881 -0.0106958 15 SYM.CRD. -0.0251030 0.0235385 16 SYM.CRD. -0.1340886 -0.0230925 17 SYM.CRD. 0.0707754 0.0285497 18 SYM.CRD. 0.0000000 0.0000000 19 SYM.CRD. 0.7093360 0.0179603 20 SYM.CRD. 0.0000000 0.0000000 21 SYM.CRD. 0.0000000 0.0000000 MAXIMUM GRADIENT = 0.0683623 RMS GRADIENT = 0.0270294 HESSIAN UPDATED USING THE BFGS FORMULA RADIUS OF STEP TAKEN= 0.12041 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00026808 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 5 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 6 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 7 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.01330788 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.13431903 TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.10 , TOTAL = 8680.9 SECONDS ( 144.7 MIN) WALL CLOCK TIME: STEP = 0.30 , TOTAL = 16415.9 SECONDS ( 273.6 MIN) CPU UTILIZATION: STEP = 33.75%, TOTAL = 52.88% NSERCH= 142 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -1.3991084367 0.6810689136 0.0000000000 OXYGEN 8.0 0.2230627769 -0.5416318199 0.0000000000 CARBON 6.0 0.9187253162 -1.6688068230 0.0000000000 CARBON 6.0 0.2925782725 -2.8323716022 0.0000000000 CARBON 6.0 -1.2938654917 -1.1847888706 0.0000000000 OXYGEN 8.0 -1.9809387352 -0.0761049827 0.0000000000 HYDROGEN 1.0 1.9909278807 -1.5683117002 0.0000000000 HYDROGEN 1.0 -2.1362755001 -1.8849919109 0.0000000000 HYDROGEN 1.0 0.1613314641 -3.8869825192 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -1.3991084367 0.6810689136 0.0000000000 OXYGEN 8.0 0.2230627769 -0.5416318199 0.0000000000 CARBON 6.0 0.9187253162 -1.6688068230 0.0000000000 CARBON 6.0 0.2925782725 -2.8323716022 0.0000000000 CARBON 6.0 -1.2938654917 -1.1847888706 0.0000000000 OXYGEN 8.0 -1.9809387352 -0.0761049827 0.0000000000 HYDROGEN 1.0 1.9909278807 -1.5683117002 0.0000000000 HYDROGEN 1.0 -2.1362755001 -1.8849919109 0.0000000000 HYDROGEN 1.0 0.1613314641 -3.8869825192 0.0000000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 1 2 3.8387199 2.0313632 2 STRETCH 1 6 1.8045041 0.9549025 3 STRETCH 2 3 2.5030631 1.3245640 4 STRETCH 3 4 2.4969732 1.3213414 5 STRETCH 3 7 2.0350494 1.0769019 6 STRETCH 4 5 4.3222015 2.2872107 7 STRETCH 4 9 2.0082995 1.0627464 8 STRETCH 5 6 2.4648066 1.3043196 9 STRETCH 5 8 2.0700384 1.0954172 10 BEND 1 2 3 2.7696403 158.6887016 11 BEND 1 6 5 1.9316111 110.6731635 12 BEND 2 1 6 1.5800921 90.5326095 13 BEND 2 3 4 2.0949583 120.0322664 14 BEND 2 3 7 2.0302931 116.3272243 15 BEND 3 4 5 1.2601784 72.2029063 16 BEND 3 4 9 2.7717236 158.8080635 17 BEND 4 3 7 2.1579340 123.6405093 18 BEND 4 5 6 2.9298904 167.8703529 19 BEND 4 5 8 1.6438196 94.1839268 20 BEND 5 4 9 2.2512833 128.9890303 21 BEND 6 5 8 1.7094753 97.9457203 22 TORSION 1 2 3 4 0.0000000 0.0000000 23 TORSION 1 6 5 4 0.0000000 0.0000000 24 TORSION 2 1 6 5 0.0000000 0.0000000 25 TORSION 2 3 4 5 0.0000000 0.0000000 26 TORSION 3 2 1 6 0.0000000 0.0000000 27 TORSION 3 4 5 6 0.0000000 0.0000000 28 TORSION 7 3 4 9 0.0000000 0.0000000 29 TORSION 8 5 4 9 0.0000000 0.0000000 30 PLA.BEND 1 2 3 7 0.0000000 0.0000000 31 PLA.BEND 1 6 5 8 0.0000000 0.0000000 32 PLA.BEND 2 3 4 9 0.0000000 0.0000000 33 PLA.BEND 3 4 5 8 0.0000000 0.0000000 34 PLA.BEND 5 4 3 7 0.0000000 0.0000000 35 PLA.BEND 6 5 4 9 0.0000000 0.0000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ HYDROGEN OXYGEN CARBON CARBON 1 HYDROGEN 0.0000000 2.0313632 * 3.3006468 3.8994959 2 OXYGEN 2.0313632 * 0.0000000 1.3245640 * 2.2917943 * 3 CARBON 3.3006468 1.3245640 * 0.0000000 1.3213414 * 4 CARBON 3.8994959 2.2917943 * 1.3213414 * 0.0000000 5 CARBON 1.8688235 * 1.6476415 * 2.2649131 * 2.2872107 * 6 OXYGEN 0.9549025 * 2.2526291 * 3.3082852 3.5729379 7 HYDROGEN 4.0684222 2.0443626 * 1.0769019 * 2.1171299 * 8 HYDROGEN 2.6698471 * 2.7149758 * 3.0626404 2.6070786 * 9 HYDROGEN 4.8272214 3.3459202 2.3439174 * 1.0627464 * CARBON OXYGEN HYDROGEN HYDROGEN 1 HYDROGEN 1.8688235 * 0.9549025 * 4.0684222 2.6698471 * 2 OXYGEN 1.6476415 * 2.2526291 * 2.0443626 * 2.7149758 * 3 CARBON 2.2649131 * 3.3082852 1.0769019 * 3.0626404 4 CARBON 2.2872107 * 3.5729379 2.1171299 * 2.6070786 * 5 CARBON 0.0000000 1.3043196 * 3.3071071 1.0954172 * 6 OXYGEN 1.3043196 * 0.0000000 4.2429241 1.8155444 * 7 HYDROGEN 3.3071071 4.2429241 0.0000000 4.1393350 8 HYDROGEN 1.0954172 * 1.8155444 * 4.1393350 0.0000000 9 HYDROGEN 3.0691120 4.3717398 2.9535838 * 3.0474521 HYDROGEN 1 HYDROGEN 4.8272214 2 OXYGEN 3.3459202 3 CARBON 2.3439174 * 4 CARBON 1.0627464 * 5 CARBON 3.0691120 6 OXYGEN 4.3717398 7 HYDROGEN 2.9535838 * 8 HYDROGEN 3.0474521 9 HYDROGEN 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.08 , TOTAL = 8681.0 SECONDS ( 144.7 MIN) WALL CLOCK TIME: STEP = 0.23 , TOTAL = 16416.1 SECONDS ( 273.6 MIN) CPU UTILIZATION: STEP = 35.43%, TOTAL = 52.88% CONDITION NUMBER OF OVERLAP MATRIX IS: 3.19963228E+00 ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.16 , TOTAL = 8681.2 SECONDS ( 144.7 MIN) WALL CLOCK TIME: STEP = 0.49 , TOTAL = 16416.6 SECONDS ( 273.6 MIN) CPU UTILIZATION: STEP = 32.34%, TOTAL = 52.88% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.185175421 -265.185175421 0.004543 1.012E-04 1 0.0000 2 -265.185478003 -0.000302582 0.002314 6.044E-05 1 0.0000 3 -265.185527091 -0.000049088 0.000773 1.551E-05 1 0.0000 4 -265.185533858 -0.000006767 0.000668 1.801E-05 1 0.0000 5 -265.185536217 -0.000002359 0.000192 7.497E-06 1 0.0000 6 -265.185536648 -0.000000431 0.000096 2.965E-06 1 0.0000 7 -265.185536746 -0.000000098 0.000035 2.156E-06 1 0.0000 8 -265.185536768 -0.000000021 0.000022 7.423E-07 1 0.0000 9 -265.185536773 -0.000000005 0.000007 4.872E-07 1 0.0000 10 -265.185536775 -0.000000002 0.000003 9.286E-08 1 0.0000 11 -265.185536775 0.000000000 0.000002 1.636E-08 1 0.0000 12 -265.185536775 0.000000000 0.000001 1.041E-09 1 0.0000 13 -265.185536775 0.000000000 0.000000 2.898E-11 1 0.0000 14 -265.185536775 0.000000000 0.000000 5.529E-12 1 0.0000 15 -265.185536775 0.000000000 0.000000 1.292E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1855367754 AFTER 15 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 15.52 , TOTAL = 8696.7 SECONDS ( 144.9 MIN) WALL CLOCK TIME: STEP = 28.56 , TOTAL = 16445.1 SECONDS ( 274.1 MIN) CPU UTILIZATION: STEP = 54.34%, TOTAL = 52.88% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.15 , TOTAL = 8696.8 SECONDS ( 144.9 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 16445.4 SECONDS ( 274.1 MIN) CPU UTILIZATION: STEP = 52.15%, TOTAL = 52.88% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.18 , TOTAL = 8697.0 SECONDS ( 145.0 MIN) WALL CLOCK TIME: STEP = 0.34 , TOTAL = 16445.8 SECONDS ( 274.1 MIN) CPU UTILIZATION: STEP = 53.25%, TOTAL = 52.88% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.185599875 -265.185599875 0.000074 2.276E-08 1 0.0000 2 -265.185599901 -0.000000026 0.000025 4.085E-09 1 0.0000 3 -265.185599907 -0.000000006 0.000007 2.216E-09 1 0.0000 4 -265.185599907 -0.000000001 0.000006 9.281E-10 1 0.0000 5 -265.185599908 0.000000000 0.000002 3.103E-10 1 0.0000 6 -265.185599908 0.000000000 0.000001 2.364E-10 1 0.0000 7 -265.185599908 0.000000000 0.000000 2.317E-10 1 0.0000 8 -265.185599908 0.000000000 0.000000 7.852E-11 1 0.0000 9 -265.185599908 0.000000000 0.000000 3.228E-11 1 0.0000 10 -265.185599908 0.000000000 0.000000 2.036E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1855999076 AFTER 10 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 10.54 , TOTAL = 8707.5 SECONDS ( 145.1 MIN) WALL CLOCK TIME: STEP = 18.92 , TOTAL = 16464.7 SECONDS ( 274.4 MIN) CPU UTILIZATION: STEP = 55.71%, TOTAL = 52.89% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.33 , TOTAL = 8707.9 SECONDS ( 145.1 MIN) WALL CLOCK TIME: STEP = 0.34 , TOTAL = 16465.0 SECONDS ( 274.4 MIN) CPU UTILIZATION: STEP = 98.37%, TOTAL = 52.89% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.30 , TOTAL = 8708.2 SECONDS ( 145.1 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 16465.3 SECONDS ( 274.4 MIN) CPU UTILIZATION: STEP = 103.79%, TOTAL = 52.89% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.185662978 -265.185662978 0.000074 2.278E-08 1 0.0000 2 -265.185663004 -0.000000026 0.000025 4.085E-09 1 0.0000 3 -265.185663010 -0.000000006 0.000007 2.268E-09 1 0.0000 4 -265.185663011 -0.000000001 0.000006 9.645E-10 1 0.0000 5 -265.185663011 0.000000000 0.000002 3.245E-10 1 0.0000 6 -265.185663011 0.000000000 0.000001 2.561E-10 1 0.0000 7 -265.185663011 0.000000000 0.000000 2.408E-10 1 0.0000 8 -265.185663011 0.000000000 0.000000 8.299E-11 1 0.0000 9 -265.185663011 0.000000000 0.000000 3.173E-11 1 0.0000 10 -265.185663011 0.000000000 0.000000 2.132E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1856630111 AFTER 10 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 9.48 , TOTAL = 8717.7 SECONDS ( 145.3 MIN) WALL CLOCK TIME: STEP = 19.39 , TOTAL = 16484.7 SECONDS ( 274.7 MIN) CPU UTILIZATION: STEP = 48.89%, TOTAL = 52.88% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.15 , TOTAL = 8717.8 SECONDS ( 145.3 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 16485.0 SECONDS ( 274.7 MIN) CPU UTILIZATION: STEP = 51.79%, TOTAL = 52.88% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.15 , TOTAL = 8718.0 SECONDS ( 145.3 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 16485.3 SECONDS ( 274.8 MIN) CPU UTILIZATION: STEP = 52.44%, TOTAL = 52.88% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.185476659 -265.185476659 0.000115 5.273E-08 1 0.0000 2 -265.185476723 -0.000000064 0.000041 1.084E-08 1 0.0000 3 -265.185476737 -0.000000014 0.000011 6.767E-09 1 0.0000 4 -265.185476740 -0.000000002 0.000009 2.507E-09 1 0.0000 5 -265.185476740 0.000000000 0.000004 7.849E-10 1 0.0000 6 -265.185476740 0.000000000 0.000001 8.304E-10 1 0.0000 7 -265.185476740 0.000000000 0.000000 6.026E-10 1 0.0000 8 -265.185476740 0.000000000 0.000000 2.787E-10 1 0.0000 9 -265.185476740 0.000000000 0.000000 7.189E-11 1 0.0000 10 -265.185476740 0.000000000 0.000000 7.072E-12 1 0.0000 11 -265.185476740 0.000000000 0.000000 5.795E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1854767401 AFTER 11 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 10.90 , TOTAL = 8728.9 SECONDS ( 145.5 MIN) WALL CLOCK TIME: STEP = 20.90 , TOTAL = 16506.2 SECONDS ( 275.1 MIN) CPU UTILIZATION: STEP = 52.16%, TOTAL = 52.88% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.17 , TOTAL = 8729.0 SECONDS ( 145.5 MIN) WALL CLOCK TIME: STEP = 0.31 , TOTAL = 16506.5 SECONDS ( 275.1 MIN) CPU UTILIZATION: STEP = 54.20%, TOTAL = 52.88% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.18 , TOTAL = 8729.2 SECONDS ( 145.5 MIN) WALL CLOCK TIME: STEP = 0.36 , TOTAL = 16506.8 SECONDS ( 275.1 MIN) CPU UTILIZATION: STEP = 49.99%, TOTAL = 52.88% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.185416623 -265.185416623 0.000034 6.772E-09 1 0.0000 2 -265.185416629 -0.000000007 0.000011 8.999E-10 1 0.0000 3 -265.185416630 -0.000000001 0.000003 2.822E-10 1 0.0000 4 -265.185416631 0.000000000 0.000002 9.593E-11 1 0.0000 5 -265.185416631 0.000000000 0.000001 5.400E-11 1 0.0000 6 -265.185416631 0.000000000 0.000000 2.913E-11 1 0.0000 7 -265.185416631 0.000000000 0.000000 1.077E-11 1 0.0000 8 -265.185416631 0.000000000 0.000000 4.969E-12 1 0.0000 9 -265.185416631 0.000000000 0.000000 3.405E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1854166306 AFTER 9 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 8.18 , TOTAL = 8737.4 SECONDS ( 145.6 MIN) WALL CLOCK TIME: STEP = 17.22 , TOTAL = 16524.1 SECONDS ( 275.4 MIN) CPU UTILIZATION: STEP = 47.49%, TOTAL = 52.88% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.15 , TOTAL = 8737.5 SECONDS ( 145.6 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 16524.4 SECONDS ( 275.4 MIN) CPU UTILIZATION: STEP = 51.78%, TOTAL = 52.88% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.15 , TOTAL = 8737.7 SECONDS ( 145.6 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 16524.6 SECONDS ( 275.4 MIN) CPU UTILIZATION: STEP = 52.07%, TOTAL = 52.88% Norm(a2) = 0.1619389831 Norm(b2) = 0.1812985763 Norm(a1) = 0.1624017913 Norm(b1) = 0.1805209027 Alpha(a2,b2) = 0.1783834956 Alpha(a1,b1) = 0.1773536073 Alpha(a1,a2) = 0.9980851257 Alpha(b1,b2) = 0.9967512345 Alpha(a1,b2) = 0.1611136446 Alpha(a2,b1) = 0.1907292589 Lambda 1 = 0.0159530928 Lambda 2 = 1.6444334033 Lambda sc = 2.3146719366 Lambda = 2.3146719366 DELTA ENERGY IS 0.004198092796 NSERCH=142 ENERGY= -265.2579161 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 HYDROGEN 1.0 0.0360750 0.0104081 0.0000000 2 OXYGEN 8.0 -0.0222403 0.3587727 0.0000000 3 CARBON 6.0 -0.0400898 -0.2303645 0.0000000 4 CARBON 6.0 0.0171000 0.1314606 0.0000000 5 CARBON 6.0 0.0480333 -0.0440206 0.0000000 6 OXYGEN 8.0 0.0939133 -0.2524507 0.0000000 7 HYDROGEN 1.0 -0.0097873 -0.0238965 0.0000000 8 HYDROGEN 1.0 -0.0975410 0.0524992 0.0000000 9 HYDROGEN 1.0 -0.0254632 -0.0024082 0.0000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 SYM.CRD. 2.2246984 -0.0411468 2 SYM.CRD. -0.2044349 -0.0089018 3 SYM.CRD. 0.1897139 -0.1167913 4 SYM.CRD. -0.3719765 0.2049077 5 SYM.CRD. -3.3857977 -0.0391658 6 SYM.CRD. -1.4722106 0.3115222 7 SYM.CRD. 0.0000000 0.0000000 8 SYM.CRD. 0.0000000 0.0000000 9 SYM.CRD. -0.6176892 -0.1119126 10 SYM.CRD. 0.2684817 -0.0136985 11 SYM.CRD. 0.0000000 0.0000000 12 SYM.CRD. -0.7205115 0.0534966 13 SYM.CRD. -0.0601184 0.0453867 14 SYM.CRD. 0.2553293 -0.0130779 15 SYM.CRD. -0.0455911 -0.1080814 16 SYM.CRD. -0.1350522 -0.1912851 17 SYM.CRD. 0.0706600 0.0659114 18 SYM.CRD. 0.0000000 0.0000000 19 SYM.CRD. 0.7073325 -0.0769418 20 SYM.CRD. 0.0000000 0.0000000 21 SYM.CRD. 0.0000000 0.0000000 MAXIMUM GRADIENT = 0.3115222 RMS GRADIENT = 0.1051803 HESSIAN UPDATED USING THE BFGS FORMULA RADIUS OF STEP TAKEN= 0.11476 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00028597 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 5 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 6 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 7 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 8 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 9 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 10 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 11 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 12 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 13 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 14 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 15 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 16 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.01234325 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.13761634 TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.29 , TOTAL = 8738.0 SECONDS ( 145.6 MIN) WALL CLOCK TIME: STEP = 0.57 , TOTAL = 16525.2 SECONDS ( 275.4 MIN) CPU UTILIZATION: STEP = 51.28%, TOTAL = 52.88% NSERCH= 143 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -1.4313598207 0.7009533995 0.0000000000 OXYGEN 8.0 0.2324063369 -0.5457742557 0.0000000000 CARBON 6.0 0.9247753425 -1.6707106054 0.0000000000 CARBON 6.0 0.2957769687 -2.8330362459 0.0000000000 CARBON 6.0 -1.2993166016 -1.1836993183 0.0000000000 OXYGEN 8.0 -1.9914116806 -0.0717722684 0.0000000000 HYDROGEN 1.0 1.9956868624 -1.5873611326 0.0000000000 HYDROGEN 1.0 -2.1650150529 -1.8622515763 0.0000000000 HYDROGEN 1.0 0.1902700583 -3.8959690669 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -1.4313598207 0.7009533995 0.0000000000 OXYGEN 8.0 0.2324063369 -0.5457742557 0.0000000000 CARBON 6.0 0.9247753425 -1.6707106054 0.0000000000 CARBON 6.0 0.2957769687 -2.8330362459 0.0000000000 CARBON 6.0 -1.2993166016 -1.1836993183 0.0000000000 OXYGEN 8.0 -1.9914116806 -0.0717722684 0.0000000000 HYDROGEN 1.0 1.9956868624 -1.5873611326 0.0000000000 HYDROGEN 1.0 -2.1650150529 -1.8622515763 0.0000000000 HYDROGEN 1.0 0.1902700583 -3.8959690669 0.0000000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 1 2 3.9288343 2.0790497 2 STRETCH 1 6 1.8034393 0.9543391 3 STRETCH 2 3 2.4961962 1.3209302 4 STRETCH 3 4 2.4974714 1.3216050 5 STRETCH 3 7 2.0298495 1.0741502 6 STRETCH 4 5 4.3359374 2.2944794 7 STRETCH 4 9 2.0185227 1.0681563 8 STRETCH 5 6 2.4750198 1.3097242 9 STRETCH 5 8 2.0785843 1.0999395 10 BEND 1 2 3 2.7655951 158.4569272 11 BEND 1 6 5 1.9576843 112.1670469 12 BEND 2 1 6 1.5548777 89.0879292 13 BEND 2 3 4 2.0938458 119.9685265 14 BEND 2 3 7 2.0448423 117.1608324 15 BEND 3 4 5 1.2647079 72.4624253 16 BEND 3 4 9 2.7445017 157.2483623 17 BEND 4 3 7 2.1444972 122.8706411 18 BEND 4 5 6 2.9296599 167.8571450 19 BEND 4 5 8 1.6746798 95.9520873 20 BEND 5 4 9 2.2739757 130.2892124 21 BEND 6 5 8 1.6788456 96.1907677 22 TORSION 1 2 3 4 0.0000000 0.0000000 23 TORSION 1 6 5 4 0.0000000 0.0000000 24 TORSION 2 1 6 5 0.0000000 0.0000000 25 TORSION 2 3 4 5 0.0000000 0.0000000 26 TORSION 3 2 1 6 0.0000000 0.0000000 27 TORSION 3 4 5 6 0.0000000 0.0000000 28 TORSION 7 3 4 9 0.0000000 0.0000000 29 TORSION 8 5 4 9 0.0000000 0.0000000 30 PLA.BEND 1 2 3 7 0.0000000 0.0000000 31 PLA.BEND 1 6 5 8 0.0000000 0.0000000 32 PLA.BEND 2 3 4 9 0.0000000 0.0000000 33 PLA.BEND 3 4 5 8 0.0000000 0.0000000 34 PLA.BEND 5 4 3 7 0.0000000 0.0000000 35 PLA.BEND 6 5 4 9 0.0000000 0.0000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ HYDROGEN OXYGEN CARBON CARBON 1 HYDROGEN 0.0000000 2.0790497 * 3.3430769 3.9334570 2 OXYGEN 2.0790497 * 0.0000000 1.3209302 * 2.2881397 * 3 CARBON 3.3430769 1.3209302 * 0.0000000 1.3216050 * 4 CARBON 3.9334570 2.2881397 * 1.3216050 * 0.0000000 5 CARBON 1.8892727 * 1.6592539 * 2.2767883 * 2.2944794 * 6 OXYGEN 0.9543391 * 2.2737732 * 3.3257707 3.5855001 7 HYDROGEN 4.1208048 2.0479408 * 1.0741502 * 2.1074630 * 8 HYDROGEN 2.6661339 * 2.7350945 * 3.0957217 2.6453582 * 9 HYDROGEN 4.8745646 3.3504598 2.3433466 * 1.0681563 * CARBON OXYGEN HYDROGEN HYDROGEN 1 HYDROGEN 1.8892727 * 0.9543391 * 4.1208048 2.6661339 * 2 OXYGEN 1.6592539 * 2.2737732 * 2.0479408 * 2.7350945 * 3 CARBON 2.2767883 * 3.3257707 1.0741502 * 3.0957217 4 CARBON 2.2944794 * 3.5855001 2.1074630 * 2.6453582 * 5 CARBON 0.0000000 1.3097242 * 3.3196371 1.0999395 * 6 OXYGEN 1.3097242 * 0.0000000 4.2654384 1.7988758 * 7 HYDROGEN 3.3196371 4.2654384 0.0000000 4.1697728 8 HYDROGEN 1.0999395 * 1.7988758 * 4.1697728 0.0000000 9 HYDROGEN 3.0943942 4.4027510 2.9307338 * 3.1118121 HYDROGEN 1 HYDROGEN 4.8745646 2 OXYGEN 3.3504598 3 CARBON 2.3433466 * 4 CARBON 1.0681563 * 5 CARBON 3.0943942 6 OXYGEN 4.4027510 7 HYDROGEN 2.9307338 * 8 HYDROGEN 3.1118121 9 HYDROGEN 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.10 , TOTAL = 8738.1 SECONDS ( 145.6 MIN) WALL CLOCK TIME: STEP = 0.21 , TOTAL = 16525.4 SECONDS ( 275.4 MIN) CPU UTILIZATION: STEP = 47.95%, TOTAL = 52.88% CONDITION NUMBER OF OVERLAP MATRIX IS: 3.18528228E+00 ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.24 , TOTAL = 8738.3 SECONDS ( 145.6 MIN) WALL CLOCK TIME: STEP = 0.46 , TOTAL = 16525.9 SECONDS ( 275.4 MIN) CPU UTILIZATION: STEP = 51.85%, TOTAL = 52.88% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.183485709 -265.183485709 0.005038 1.084E-04 1 0.0000 2 -265.183792790 -0.000307081 0.002441 6.765E-05 1 0.0000 3 -265.183845853 -0.000053064 0.000848 1.827E-05 1 0.0000 4 -265.183853534 -0.000007681 0.000656 2.160E-05 1 0.0000 5 -265.183856207 -0.000002673 0.000175 8.979E-06 1 0.0000 6 -265.183856665 -0.000000458 0.000103 3.889E-06 1 0.0000 7 -265.183856775 -0.000000110 0.000043 2.053E-06 1 0.0000 8 -265.183856798 -0.000000023 0.000023 6.548E-07 1 0.0000 9 -265.183856803 -0.000000006 0.000006 4.065E-07 1 0.0000 10 -265.183856805 -0.000000002 0.000003 1.072E-07 1 0.0000 11 -265.183856806 0.000000000 0.000002 1.637E-08 1 0.0000 12 -265.183856806 0.000000000 0.000001 9.993E-10 1 0.0000 13 -265.183856806 0.000000000 0.000000 2.397E-11 1 0.0000 14 -265.183856806 0.000000000 0.000000 5.132E-12 1 0.0000 15 -265.183856806 0.000000000 0.000000 1.079E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1838568059 AFTER 15 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 15.87 , TOTAL = 8754.2 SECONDS ( 145.9 MIN) WALL CLOCK TIME: STEP = 30.22 , TOTAL = 16556.1 SECONDS ( 275.9 MIN) CPU UTILIZATION: STEP = 52.52%, TOTAL = 52.88% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.15 , TOTAL = 8754.3 SECONDS ( 145.9 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 16556.4 SECONDS ( 275.9 MIN) CPU UTILIZATION: STEP = 52.35%, TOTAL = 52.88% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.17 , TOTAL = 8754.5 SECONDS ( 145.9 MIN) WALL CLOCK TIME: STEP = 0.32 , TOTAL = 16556.7 SECONDS ( 275.9 MIN) CPU UTILIZATION: STEP = 53.11%, TOTAL = 52.88% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.183919235 -265.183919235 0.000080 2.496E-08 1 0.0000 2 -265.183919263 -0.000000029 0.000025 4.380E-09 1 0.0000 3 -265.183919270 -0.000000006 0.000009 2.536E-09 1 0.0000 4 -265.183919271 -0.000000001 0.000006 1.256E-09 1 0.0000 5 -265.183919271 0.000000000 0.000003 5.407E-10 1 0.0000 6 -265.183919271 0.000000000 0.000001 2.594E-10 1 0.0000 7 -265.183919271 0.000000000 0.000000 3.135E-10 1 0.0000 8 -265.183919271 0.000000000 0.000000 7.378E-11 1 0.0000 9 -265.183919271 0.000000000 0.000000 3.327E-11 1 0.0000 10 -265.183919271 0.000000000 0.000000 1.347E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1839192708 AFTER 10 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 9.54 , TOTAL = 8764.0 SECONDS ( 146.1 MIN) WALL CLOCK TIME: STEP = 19.41 , TOTAL = 16576.1 SECONDS ( 276.3 MIN) CPU UTILIZATION: STEP = 49.15%, TOTAL = 52.87% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.18 , TOTAL = 8764.2 SECONDS ( 146.1 MIN) WALL CLOCK TIME: STEP = 0.35 , TOTAL = 16576.5 SECONDS ( 276.3 MIN) CPU UTILIZATION: STEP = 51.63%, TOTAL = 52.87% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.17 , TOTAL = 8764.4 SECONDS ( 146.1 MIN) WALL CLOCK TIME: STEP = 0.33 , TOTAL = 16576.8 SECONDS ( 276.3 MIN) CPU UTILIZATION: STEP = 51.50%, TOTAL = 52.87% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.183981678 -265.183981678 0.000080 2.493E-08 1 0.0000 2 -265.183981707 -0.000000029 0.000025 4.365E-09 1 0.0000 3 -265.183981713 -0.000000006 0.000009 2.549E-09 1 0.0000 4 -265.183981715 -0.000000001 0.000006 1.278E-09 1 0.0000 5 -265.183981715 0.000000000 0.000003 5.523E-10 1 0.0000 6 -265.183981715 0.000000000 0.000001 2.702E-10 1 0.0000 7 -265.183981715 0.000000000 0.000000 3.199E-10 1 0.0000 8 -265.183981715 0.000000000 0.000000 7.441E-11 1 0.0000 9 -265.183981715 0.000000000 0.000000 3.297E-11 1 0.0000 10 -265.183981715 0.000000000 0.000000 1.333E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1839817147 AFTER 10 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 10.30 , TOTAL = 8774.7 SECONDS ( 146.2 MIN) WALL CLOCK TIME: STEP = 19.53 , TOTAL = 16596.3 SECONDS ( 276.6 MIN) CPU UTILIZATION: STEP = 52.74%, TOTAL = 52.87% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.12 , TOTAL = 8774.8 SECONDS ( 146.2 MIN) WALL CLOCK TIME: STEP = 0.35 , TOTAL = 16596.7 SECONDS ( 276.6 MIN) CPU UTILIZATION: STEP = 34.53%, TOTAL = 52.87% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.11 , TOTAL = 8774.9 SECONDS ( 146.2 MIN) WALL CLOCK TIME: STEP = 0.34 , TOTAL = 16597.0 SECONDS ( 276.6 MIN) CPU UTILIZATION: STEP = 32.24%, TOTAL = 52.87% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.183796238 -265.183796238 0.000122 5.660E-08 1 0.0000 2 -265.183796306 -0.000000068 0.000040 1.140E-08 1 0.0000 3 -265.183796321 -0.000000015 0.000013 7.436E-09 1 0.0000 4 -265.183796324 -0.000000003 0.000010 3.088E-09 1 0.0000 5 -265.183796324 0.000000000 0.000005 1.067E-09 1 0.0000 6 -265.183796325 0.000000000 0.000001 9.350E-10 1 0.0000 7 -265.183796325 0.000000000 0.000001 7.511E-10 1 0.0000 8 -265.183796325 0.000000000 0.000000 2.422E-10 1 0.0000 9 -265.183796325 0.000000000 0.000000 6.520E-11 1 0.0000 10 -265.183796325 0.000000000 0.000000 4.980E-12 1 0.0000 11 -265.183796325 0.000000000 0.000000 7.528E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1837963245 AFTER 11 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 13.61 , TOTAL = 8788.5 SECONDS ( 146.5 MIN) WALL CLOCK TIME: STEP = 26.22 , TOTAL = 16623.2 SECONDS ( 277.1 MIN) CPU UTILIZATION: STEP = 51.92%, TOTAL = 52.87% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.34 , TOTAL = 8788.9 SECONDS ( 146.5 MIN) WALL CLOCK TIME: STEP = 0.33 , TOTAL = 16623.6 SECONDS ( 277.1 MIN) CPU UTILIZATION: STEP = 102.32%, TOTAL = 52.87% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.34 , TOTAL = 8789.2 SECONDS ( 146.5 MIN) WALL CLOCK TIME: STEP = 0.34 , TOTAL = 16623.9 SECONDS ( 277.1 MIN) CPU UTILIZATION: STEP = 101.17%, TOTAL = 52.87% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.183735762 -265.183735762 0.000038 7.444E-09 1 0.0000 2 -265.183735770 -0.000000008 0.000012 9.562E-10 1 0.0000 3 -265.183735771 -0.000000001 0.000005 3.149E-10 1 0.0000 4 -265.183735771 0.000000000 0.000002 1.842E-10 1 0.0000 5 -265.183735771 0.000000000 0.000001 1.119E-10 1 0.0000 6 -265.183735771 0.000000000 0.000000 4.216E-11 1 0.0000 7 -265.183735771 0.000000000 0.000000 3.376E-11 1 0.0000 8 -265.183735771 0.000000000 0.000000 1.123E-11 1 0.0000 9 -265.183735771 0.000000000 0.000000 5.368E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1837357714 AFTER 9 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 9.09 , TOTAL = 8798.3 SECONDS ( 146.6 MIN) WALL CLOCK TIME: STEP = 20.36 , TOTAL = 16644.3 SECONDS ( 277.4 MIN) CPU UTILIZATION: STEP = 44.64%, TOTAL = 52.86% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.31 , TOTAL = 8798.6 SECONDS ( 146.6 MIN) WALL CLOCK TIME: STEP = 0.32 , TOTAL = 16644.6 SECONDS ( 277.4 MIN) CPU UTILIZATION: STEP = 98.26%, TOTAL = 52.86% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.30 , TOTAL = 8798.9 SECONDS ( 146.6 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 16644.9 SECONDS ( 277.4 MIN) CPU UTILIZATION: STEP = 104.13%, TOTAL = 52.86% Norm(a2) = 0.1639234230 Norm(b2) = 0.1794728612 Norm(a1) = 0.1619389831 Norm(b1) = 0.1812985763 Alpha(a2,b2) = 0.1603780259 Alpha(a1,b1) = 0.1783834956 Alpha(a1,a2) = 0.9983706315 Alpha(b1,b2) = 0.9934797991 Alpha(a1,b2) = 0.1743915354 Alpha(a2,b1) = 0.1617705691 Lambda 1 = -0.0012719815 Lambda 2 = 4.8139470877 Lambda sc = 0.0000000000 Lambda = -0.0012719815 DELTA ENERGY IS 0.002706662366 NSERCH=143 ENERGY= -265.2658076 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 HYDROGEN 1.0 0.0020030 -0.0003636 0.0000000 2 OXYGEN 8.0 0.0531151 0.0402003 0.0000000 3 CARBON 6.0 -0.0488710 0.0171222 0.0000000 4 CARBON 6.0 0.0772107 -0.0075000 0.0000000 5 CARBON 6.0 -0.0117517 -0.0200213 0.0000000 6 OXYGEN 8.0 -0.0099170 -0.0281698 0.0000000 7 HYDROGEN 1.0 -0.0036220 -0.0197260 0.0000000 8 HYDROGEN 1.0 -0.0306284 0.0211070 0.0000000 9 HYDROGEN 1.0 -0.0275387 -0.0026488 0.0000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 SYM.CRD. 2.2337421 0.0138040 2 SYM.CRD. -0.1779760 0.0079433 3 SYM.CRD. 0.1901826 0.0037386 4 SYM.CRD. -0.3709858 0.0670192 5 SYM.CRD. -3.4089825 -0.0059025 6 SYM.CRD. -1.4642969 0.0532847 7 SYM.CRD. 0.0000000 0.0000000 8 SYM.CRD. 0.0000000 0.0000000 9 SYM.CRD. -0.6267256 -0.0654876 10 SYM.CRD. 0.2895154 -0.0254173 11 SYM.CRD. 0.0000000 0.0000000 12 SYM.CRD. -0.7421836 -0.0146338 13 SYM.CRD. -0.0772038 0.0162825 14 SYM.CRD. 0.2801094 -0.0105853 15 SYM.CRD. -0.0257176 0.0221782 16 SYM.CRD. -0.1324159 -0.0235032 17 SYM.CRD. 0.0705038 0.0290274 18 SYM.CRD. 0.0000000 0.0000000 19 SYM.CRD. 0.7055563 0.0172414 20 SYM.CRD. 0.0000000 0.0000000 21 SYM.CRD. 0.0000000 0.0000000 MAXIMUM GRADIENT = 0.0670192 RMS GRADIENT = 0.0270303 HESSIAN UPDATED USING THE BFGS FORMULA RADIUS OF STEP TAKEN= 0.09160 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00024069 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 5 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 6 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 7 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 8 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 9 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 10 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 11 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 12 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 13 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 14 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 15 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 16 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 17 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 18 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 19 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 20 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 21 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 22 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00781294 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.12498322 TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.84 , TOTAL = 8799.8 SECONDS ( 146.7 MIN) WALL CLOCK TIME: STEP = 0.83 , TOTAL = 16645.7 SECONDS ( 277.4 MIN) CPU UTILIZATION: STEP = 101.03%, TOTAL = 52.87% NSERCH= 144 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -1.4120524254 0.6873277138 0.0000000000 OXYGEN 8.0 0.2239249824 -0.5402403509 0.0000000000 CARBON 6.0 0.9177099308 -1.6699962154 0.0000000000 CARBON 6.0 0.2925066246 -2.8350367342 0.0000000000 CARBON 6.0 -1.2895228508 -1.1822953454 0.0000000000 OXYGEN 8.0 -1.9835722652 -0.0766978062 0.0000000000 HYDROGEN 1.0 1.9894256119 -1.5696930511 0.0000000000 HYDROGEN 1.0 -2.1322408898 -1.8819534368 0.0000000000 HYDROGEN 1.0 0.1610913483 -3.8913683380 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -1.4120524254 0.6873277138 0.0000000000 OXYGEN 8.0 0.2239249824 -0.5402403509 0.0000000000 CARBON 6.0 0.9177099308 -1.6699962154 0.0000000000 CARBON 6.0 0.2925066246 -2.8350367342 0.0000000000 CARBON 6.0 -1.2895228508 -1.1822953454 0.0000000000 OXYGEN 8.0 -1.9835722652 -0.0766978062 0.0000000000 HYDROGEN 1.0 1.9894256119 -1.5696930511 0.0000000000 HYDROGEN 1.0 -2.1322408898 -1.8819534368 0.0000000000 HYDROGEN 1.0 0.1610913483 -3.8913683380 0.0000000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 1 2 3.8650997 2.0453228 2 STRETCH 1 6 1.8030501 0.9541331 3 STRETCH 2 3 2.5053561 1.3257775 4 STRETCH 3 4 2.4985855 1.3221946 5 STRETCH 3 7 2.0340995 1.0763992 6 STRETCH 4 5 4.3234566 2.2878749 7 STRETCH 4 9 2.0115655 1.0644747 8 STRETCH 5 6 2.4668348 1.3053929 9 STRETCH 5 8 2.0698281 1.0953060 10 BEND 1 2 3 2.7652501 158.4371626 11 BEND 1 6 5 1.9387674 111.0831891 12 BEND 2 1 6 1.5693104 89.9148632 13 BEND 2 3 4 2.0983433 120.2262132 14 BEND 2 3 7 2.0282008 116.2073487 15 BEND 3 4 5 1.2560672 71.9673490 16 BEND 3 4 9 2.7728384 158.8719404 17 BEND 4 3 7 2.1566412 123.5664381 18 BEND 4 5 6 2.9386322 168.3712229 19 BEND 4 5 8 1.6414282 94.0469081 20 BEND 5 4 9 2.2542797 129.1607106 21 BEND 6 5 8 1.7031249 97.5818691 22 TORSION 1 2 3 4 0.0000000 0.0000000 23 TORSION 1 6 5 4 0.0000000 0.0000000 24 TORSION 2 1 6 5 0.0000000 0.0000000 25 TORSION 2 3 4 5 0.0000000 0.0000000 26 TORSION 3 2 1 6 0.0000000 0.0000000 27 TORSION 3 4 5 6 0.0000000 0.0000000 28 TORSION 7 3 4 9 0.0000000 0.0000000 29 TORSION 8 5 4 9 0.0000000 0.0000000 30 PLA.BEND 1 2 3 7 0.0000000 0.0000000 31 PLA.BEND 1 6 5 8 0.0000000 0.0000000 32 PLA.BEND 2 3 4 9 0.0000000 0.0000000 33 PLA.BEND 3 4 5 8 0.0000000 0.0000000 34 PLA.BEND 5 4 3 7 0.0000000 0.0000000 35 PLA.BEND 6 5 4 9 0.0000000 0.0000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ HYDROGEN OXYGEN CARBON CARBON 1 HYDROGEN 0.0000000 2.0453228 * 3.3143278 3.9131283 2 OXYGEN 2.0453228 * 0.0000000 1.3257775 * 2.2958210 * 3 CARBON 3.3143278 1.3257775 * 0.0000000 1.3221946 * 4 CARBON 3.9131283 2.2958210 * 1.3221946 * 0.0000000 5 CARBON 1.8736339 * 1.6440070 * 2.2604709 * 2.2878749 * 6 OXYGEN 0.9541331 * 2.2556409 * 3.3099907 3.5761668 7 HYDROGEN 4.0821802 2.0437136 * 1.0763992 * 2.1167496 * 8 HYDROGEN 2.6683098 * 2.7114040 * 3.0573070 2.6053346 * 9 HYDROGEN 4.8414088 3.3517170 2.3466925 * 1.0644747 * CARBON OXYGEN HYDROGEN HYDROGEN 1 HYDROGEN 1.8736339 * 0.9541331 * 4.0821802 2.6683098 * 2 OXYGEN 1.6440070 * 2.2556409 * 2.0437136 * 2.7114040 * 3 CARBON 2.2604709 * 3.3099907 1.0763992 * 3.0573070 4 CARBON 2.2878749 * 3.5761668 2.1167496 * 2.6053346 * 5 CARBON 0.0000000 1.3053929 * 3.3017541 1.0953060 * 6 OXYGEN 1.3053929 * 0.0000000 4.2442605 1.8113670 * 7 HYDROGEN 3.3017541 4.2442605 0.0000000 4.1334781 8 HYDROGEN 1.0953060 * 1.8113670 * 4.1334781 0.0000000 9 HYDROGEN 3.0730047 4.3762191 2.9551620 * 3.0491181 HYDROGEN 1 HYDROGEN 4.8414088 2 OXYGEN 3.3517170 3 CARBON 2.3466925 * 4 CARBON 1.0644747 * 5 CARBON 3.0730047 6 OXYGEN 4.3762191 7 HYDROGEN 2.9551620 * 8 HYDROGEN 3.0491181 9 HYDROGEN 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.20 , TOTAL = 8800.0 SECONDS ( 146.7 MIN) WALL CLOCK TIME: STEP = 0.21 , TOTAL = 16645.9 SECONDS ( 277.4 MIN) CPU UTILIZATION: STEP = 95.88%, TOTAL = 52.87% CONDITION NUMBER OF OVERLAP MATRIX IS: 3.19724252E+00 ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.57 , TOTAL = 8800.5 SECONDS ( 146.7 MIN) WALL CLOCK TIME: STEP = 0.56 , TOTAL = 16646.5 SECONDS ( 277.4 MIN) CPU UTILIZATION: STEP = 100.90%, TOTAL = 52.87% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.185215434 -265.185215434 0.005528 1.174E-04 1 0.0000 2 -265.185520072 -0.000304638 0.003201 9.484E-05 1 0.0000 3 -265.185587255 -0.000067183 0.001122 3.039E-05 1 0.0000 4 -265.185598304 -0.000011049 0.000713 3.537E-05 1 0.0000 5 -265.185602138 -0.000003834 0.000201 1.172E-05 1 0.0000 6 -265.185602650 -0.000000512 0.000124 5.586E-06 1 0.0000 7 -265.185602779 -0.000000130 0.000036 3.816E-06 1 0.0000 8 -265.185602810 -0.000000031 0.000023 1.487E-06 1 0.0000 9 -265.185602818 -0.000000008 0.000009 8.164E-07 1 0.0000 10 -265.185602822 -0.000000003 0.000005 1.461E-07 1 0.0000 11 -265.185602822 -0.000000001 0.000002 1.186E-08 1 0.0000 12 -265.185602822 0.000000000 0.000001 5.281E-10 1 0.0000 13 -265.185602822 0.000000000 0.000000 4.219E-11 1 0.0000 14 -265.185602822 0.000000000 0.000000 9.447E-12 1 0.0000 15 -265.185602822 0.000000000 0.000000 2.278E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1856028223 AFTER 15 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 16.39 , TOTAL = 8816.9 SECONDS ( 146.9 MIN) WALL CLOCK TIME: STEP = 28.78 , TOTAL = 16675.2 SECONDS ( 277.9 MIN) CPU UTILIZATION: STEP = 56.95%, TOTAL = 52.87% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.29 , TOTAL = 8817.2 SECONDS ( 147.0 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 16675.5 SECONDS ( 277.9 MIN) CPU UTILIZATION: STEP = 100.80%, TOTAL = 52.88% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.30 , TOTAL = 8817.5 SECONDS ( 147.0 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 16675.8 SECONDS ( 277.9 MIN) CPU UTILIZATION: STEP = 104.15%, TOTAL = 52.88% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.185665867 -265.185665867 0.000074 2.275E-08 1 0.0000 2 -265.185665893 -0.000000026 0.000025 4.056E-09 1 0.0000 3 -265.185665899 -0.000000006 0.000007 2.176E-09 1 0.0000 4 -265.185665900 -0.000000001 0.000006 9.210E-10 1 0.0000 5 -265.185665900 0.000000000 0.000002 3.047E-10 1 0.0000 6 -265.185665900 0.000000000 0.000001 2.344E-10 1 0.0000 7 -265.185665900 0.000000000 0.000000 2.289E-10 1 0.0000 8 -265.185665900 0.000000000 0.000000 7.925E-11 1 0.0000 9 -265.185665900 0.000000000 0.000000 3.333E-11 1 0.0000 10 -265.185665900 0.000000000 0.000000 2.045E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1856659000 AFTER 10 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 8.78 , TOTAL = 8826.3 SECONDS ( 147.1 MIN) WALL CLOCK TIME: STEP = 20.60 , TOTAL = 16696.4 SECONDS ( 278.3 MIN) CPU UTILIZATION: STEP = 42.63%, TOTAL = 52.86% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.28 , TOTAL = 8826.6 SECONDS ( 147.1 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 16696.7 SECONDS ( 278.3 MIN) CPU UTILIZATION: STEP = 97.09%, TOTAL = 52.86% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.29 , TOTAL = 8826.9 SECONDS ( 147.1 MIN) WALL CLOCK TIME: STEP = 0.28 , TOTAL = 16697.0 SECONDS ( 278.3 MIN) CPU UTILIZATION: STEP = 104.29%, TOTAL = 52.86% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.185728916 -265.185728916 0.000074 2.277E-08 1 0.0000 2 -265.185728942 -0.000000026 0.000025 4.057E-09 1 0.0000 3 -265.185728948 -0.000000006 0.000007 2.231E-09 1 0.0000 4 -265.185728949 -0.000000001 0.000006 9.595E-10 1 0.0000 5 -265.185728949 0.000000000 0.000002 3.189E-10 1 0.0000 6 -265.185728949 0.000000000 0.000001 2.539E-10 1 0.0000 7 -265.185728949 0.000000000 0.000000 2.380E-10 1 0.0000 8 -265.185728949 0.000000000 0.000000 8.378E-11 1 0.0000 9 -265.185728949 0.000000000 0.000000 3.276E-11 1 0.0000 10 -265.185728949 0.000000000 0.000000 2.140E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1857289491 AFTER 10 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 11.44 , TOTAL = 8838.3 SECONDS ( 147.3 MIN) WALL CLOCK TIME: STEP = 21.21 , TOTAL = 16718.2 SECONDS ( 278.6 MIN) CPU UTILIZATION: STEP = 53.93%, TOTAL = 52.87% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.15 , TOTAL = 8838.4 SECONDS ( 147.3 MIN) WALL CLOCK TIME: STEP = 0.31 , TOTAL = 16718.5 SECONDS ( 278.6 MIN) CPU UTILIZATION: STEP = 47.98%, TOTAL = 52.87% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.16 , TOTAL = 8838.6 SECONDS ( 147.3 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 16718.8 SECONDS ( 278.6 MIN) CPU UTILIZATION: STEP = 55.54%, TOTAL = 52.87% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.185542702 -265.185542702 0.000114 5.260E-08 1 0.0000 2 -265.185542766 -0.000000064 0.000041 1.075E-08 1 0.0000 3 -265.185542780 -0.000000014 0.000011 6.646E-09 1 0.0000 4 -265.185542782 -0.000000002 0.000009 2.482E-09 1 0.0000 5 -265.185542783 0.000000000 0.000004 7.690E-10 1 0.0000 6 -265.185542783 0.000000000 0.000001 8.130E-10 1 0.0000 7 -265.185542783 0.000000000 0.000000 5.924E-10 1 0.0000 8 -265.185542783 0.000000000 0.000000 2.794E-10 1 0.0000 9 -265.185542783 0.000000000 0.000000 7.425E-11 1 0.0000 10 -265.185542783 0.000000000 0.000000 7.009E-12 1 0.0000 11 -265.185542783 0.000000000 0.000000 5.156E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1855427828 AFTER 11 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 10.78 , TOTAL = 8849.4 SECONDS ( 147.5 MIN) WALL CLOCK TIME: STEP = 21.19 , TOTAL = 16740.0 SECONDS ( 279.0 MIN) CPU UTILIZATION: STEP = 50.87%, TOTAL = 52.86% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.11 , TOTAL = 8849.5 SECONDS ( 147.5 MIN) WALL CLOCK TIME: STEP = 0.31 , TOTAL = 16740.3 SECONDS ( 279.0 MIN) CPU UTILIZATION: STEP = 35.07%, TOTAL = 52.86% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.12 , TOTAL = 8849.6 SECONDS ( 147.5 MIN) WALL CLOCK TIME: STEP = 0.32 , TOTAL = 16740.6 SECONDS ( 279.0 MIN) CPU UTILIZATION: STEP = 37.03%, TOTAL = 52.86% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.185482661 -265.185482661 0.000034 6.787E-09 1 0.0000 2 -265.185482668 -0.000000007 0.000011 8.948E-10 1 0.0000 3 -265.185482669 -0.000000001 0.000004 2.781E-10 1 0.0000 4 -265.185482669 0.000000000 0.000002 9.710E-11 1 0.0000 5 -265.185482669 0.000000000 0.000001 5.550E-11 1 0.0000 6 -265.185482669 0.000000000 0.000000 3.014E-11 1 0.0000 7 -265.185482669 0.000000000 0.000000 1.163E-11 1 0.0000 8 -265.185482669 0.000000000 0.000000 5.164E-12 1 0.0000 9 -265.185482669 0.000000000 0.000000 3.471E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1854826691 AFTER 9 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 10.38 , TOTAL = 8860.0 SECONDS ( 147.7 MIN) WALL CLOCK TIME: STEP = 17.97 , TOTAL = 16758.6 SECONDS ( 279.3 MIN) CPU UTILIZATION: STEP = 57.78%, TOTAL = 52.87% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.34 , TOTAL = 8860.3 SECONDS ( 147.7 MIN) WALL CLOCK TIME: STEP = 0.35 , TOTAL = 16758.9 SECONDS ( 279.3 MIN) CPU UTILIZATION: STEP = 97.23%, TOTAL = 52.87% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.35 , TOTAL = 8860.7 SECONDS ( 147.7 MIN) WALL CLOCK TIME: STEP = 0.34 , TOTAL = 16759.3 SECONDS ( 279.3 MIN) CPU UTILIZATION: STEP = 103.84%, TOTAL = 52.87% Norm(a2) = 0.1642177931 Norm(b2) = 0.1823226533 Norm(a1) = 0.1639234230 Norm(b1) = 0.1794728612 Alpha(a2,b2) = 0.1879320470 Alpha(a1,b1) = 0.1603780259 Alpha(a1,a2) = 0.9988046284 Alpha(b1,b2) = 0.9927343714 Alpha(a1,b2) = 0.1638869905 Alpha(a2,b1) = 0.1805144013 Lambda 1 = 0.0180288514 Lambda 2 = 1.7795758680 Lambda sc = 0.0000000000 Lambda = 0.0180288514 DELTA ENERGY IS 0.004119643299 NSERCH=144 ENERGY= -265.2675917 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 HYDROGEN 1.0 0.0041189 -0.0017001 0.0000000 2 OXYGEN 8.0 0.0562231 0.0496444 0.0000000 3 CARBON 6.0 -0.0524188 0.0171434 0.0000000 4 CARBON 6.0 0.0710818 -0.0105117 0.0000000 5 CARBON 6.0 -0.0149263 -0.0241593 0.0000000 6 OXYGEN 8.0 -0.0053319 -0.0313579 0.0000000 7 HYDROGEN 1.0 -0.0021970 -0.0186177 0.0000000 8 HYDROGEN 1.0 -0.0292355 0.0193391 0.0000000 9 HYDROGEN 1.0 -0.0273141 0.0002199 0.0000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 SYM.CRD. 2.2252999 0.0111881 2 SYM.CRD. -0.2044349 0.0028447 3 SYM.CRD. 0.1858549 0.0016097 4 SYM.CRD. -0.3747278 0.0781919 5 SYM.CRD. -3.3920662 -0.0046361 6 SYM.CRD. -1.4715494 0.0573126 7 SYM.CRD. 0.0000000 0.0000000 8 SYM.CRD. 0.0000000 0.0000000 9 SYM.CRD. -0.6211605 -0.0687901 10 SYM.CRD. 0.2761163 -0.0237326 11 SYM.CRD. 0.0000000 0.0000000 12 SYM.CRD. -0.7268079 -0.0061715 13 SYM.CRD. -0.0641869 0.0198423 14 SYM.CRD. 0.2634024 -0.0081098 15 SYM.CRD. -0.0419080 0.0210320 16 SYM.CRD. -0.1377719 -0.0254742 17 SYM.CRD. 0.0705170 0.0280864 18 SYM.CRD. 0.0000000 0.0000000 19 SYM.CRD. 0.7100617 0.0168791 20 SYM.CRD. 0.0000000 0.0000000 21 SYM.CRD. 0.0000000 0.0000000 MAXIMUM GRADIENT = 0.0781919 RMS GRADIENT = 0.0288790 HESSIAN UPDATED USING THE BFGS FORMULA RADIUS OF STEP TAKEN= 0.07846 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00023725 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 5 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 6 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 7 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 8 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 9 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 10 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 11 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 12 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 13 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 14 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 15 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 16 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 17 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 18 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 19 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 20 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 21 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 22 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 23 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 24 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 25 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 26 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 27 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 28 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 29 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 30 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 31 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 32 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 33 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 34 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 35 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 36 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 37 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 38 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 39 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 40 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 41 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 42 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 43 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 44 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 45 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 46 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 47 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 48 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 49 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 50 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 51 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 52 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 53 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00436333 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.10534871 TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 2.26 , TOTAL = 8862.9 SECONDS ( 147.7 MIN) WALL CLOCK TIME: STEP = 2.26 , TOTAL = 16761.5 SECONDS ( 279.4 MIN) CPU UTILIZATION: STEP = 99.93%, TOTAL = 52.88% NSERCH= 145 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -1.4028410920 0.6786955656 0.0000000000 OXYGEN 8.0 0.2160455723 -0.5334832650 0.0000000000 CARBON 6.0 0.9097091479 -1.6703106157 0.0000000000 CARBON 6.0 0.2891065054 -2.8392253064 0.0000000000 CARBON 6.0 -1.2760441682 -1.1789386837 0.0000000000 OXYGEN 8.0 -1.9778364291 -0.0821504483 0.0000000000 HYDROGEN 1.0 1.9817228231 -1.5536412148 0.0000000000 HYDROGEN 1.0 -2.0953096706 -1.8990425619 0.0000000000 HYDROGEN 1.0 0.1319318715 -3.8887524401 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -1.4028410920 0.6786955656 0.0000000000 OXYGEN 8.0 0.2160455723 -0.5334832650 0.0000000000 CARBON 6.0 0.9097091479 -1.6703106157 0.0000000000 CARBON 6.0 0.2891065054 -2.8392253064 0.0000000000 CARBON 6.0 -1.2760441682 -1.1789386837 0.0000000000 OXYGEN 8.0 -1.9778364291 -0.0821504483 0.0000000000 HYDROGEN 1.0 1.9817228231 -1.5536412148 0.0000000000 HYDROGEN 1.0 -2.0953096706 -1.8990425619 0.0000000000 HYDROGEN 1.0 0.1319318715 -3.8887524401 0.0000000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 1 2 3.8218144 2.0224173 2 STRETCH 1 6 1.8021946 0.9536804 3 STRETCH 2 3 2.5166337 1.3317453 4 STRETCH 3 4 2.5009502 1.3234460 5 STRETCH 3 7 2.0377741 1.0783437 6 STRETCH 4 5 4.3118265 2.2817205 7 STRETCH 4 9 2.0054357 1.0612309 8 STRETCH 5 6 2.4606067 1.3020971 9 STRETCH 5 8 2.0612273 1.0907546 10 BEND 1 2 3 2.7613793 158.2153787 11 BEND 1 6 5 1.9252187 110.3069062 12 BEND 2 1 6 1.5752401 90.2546094 13 BEND 2 3 4 2.1056470 120.6446835 14 BEND 2 3 7 2.0102585 115.1793270 15 BEND 3 4 5 1.2439894 71.2753414 16 BEND 3 4 9 2.8021673 160.5523603 17 BEND 4 3 7 2.1672799 124.1759895 18 BEND 4 5 6 2.9548962 169.3030808 19 BEND 4 5 8 1.6056375 91.9962533 20 BEND 5 4 9 2.2370286 128.1722984 21 BEND 6 5 8 1.7226516 98.7006659 22 TORSION 1 2 3 4 0.0000000 0.0000000 23 TORSION 1 6 5 4 0.0000000 0.0000000 24 TORSION 2 1 6 5 0.0000000 0.0000009 25 TORSION 2 3 4 5 0.0000000 0.0000000 26 TORSION 3 2 1 6 0.0000000 0.0000000 27 TORSION 3 4 5 6 0.0000000 0.0000000 28 TORSION 7 3 4 9 0.0000000 0.0000000 29 TORSION 8 5 4 9 0.0000000 0.0000000 30 PLA.BEND 1 2 3 7 0.0000000 0.0000000 31 PLA.BEND 1 6 5 8 0.0000000 0.0000000 32 PLA.BEND 2 3 4 9 0.0000000 0.0000000 33 PLA.BEND 3 4 5 8 0.0000000 0.0000000 34 PLA.BEND 5 4 3 7 0.0000000 0.0000000 35 PLA.BEND 6 5 4 9 0.0000000 0.0000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ HYDROGEN OXYGEN CARBON CARBON 1 HYDROGEN 0.0000000 2.0224173 * 3.2963190 3.9036462 2 OXYGEN 2.0224173 * 0.0000000 1.3317453 * 2.3068993 * 3 CARBON 3.2963190 1.3317453 * 0.0000000 1.3234460 * 4 CARBON 3.9036462 2.3068993 * 1.3234460 * 0.0000000 5 CARBON 1.8619566 * 1.6257135 * 2.2403044 * 2.2817205 * 6 OXYGEN 0.9536804 * 2.2398258 * 3.2954775 3.5693826 7 HYDROGEN 4.0544544 2.0392004 * 1.0783437 * 2.1254826 * 8 HYDROGEN 2.6691284 * 2.6846071 * 3.0137114 2.5630810 * 9 HYDROGEN 4.8184136 3.3563233 2.3508342 * 1.0612309 * CARBON OXYGEN HYDROGEN HYDROGEN 1 HYDROGEN 1.8619566 * 0.9536804 * 4.0544544 2.6691284 * 2 OXYGEN 1.6257135 * 2.2398258 * 2.0392004 * 2.6846071 * 3 CARBON 2.2403044 * 3.2954775 1.0783437 * 3.0137114 4 CARBON 2.2817205 * 3.5693826 2.1254826 * 2.5630810 * 5 CARBON 0.0000000 1.3020971 * 3.2792450 1.0907546 * 6 OXYGEN 1.3020971 * 0.0000000 4.2241442 1.8206858 * 7 HYDROGEN 3.2792450 4.2241442 0.0000000 4.0916373 8 HYDROGEN 1.0907546 * 1.8206858 * 4.0916373 0.0000000 9 HYDROGEN 3.0537661 4.3521651 2.9790050 * 2.9865616 * HYDROGEN 1 HYDROGEN 4.8184136 2 OXYGEN 3.3563233 3 CARBON 2.3508342 * 4 CARBON 1.0612309 * 5 CARBON 3.0537661 6 OXYGEN 4.3521651 7 HYDROGEN 2.9790050 * 8 HYDROGEN 2.9865616 * 9 HYDROGEN 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.23 , TOTAL = 8863.2 SECONDS ( 147.7 MIN) WALL CLOCK TIME: STEP = 0.23 , TOTAL = 16761.8 SECONDS ( 279.4 MIN) CPU UTILIZATION: STEP = 98.93%, TOTAL = 52.88% CONDITION NUMBER OF OVERLAP MATRIX IS: 3.20686236E+00 ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.48 , TOTAL = 8863.7 SECONDS ( 147.7 MIN) WALL CLOCK TIME: STEP = 0.49 , TOTAL = 16762.3 SECONDS ( 279.4 MIN) CPU UTILIZATION: STEP = 98.60%, TOTAL = 52.88% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.186507621 -265.186507621 0.005694 1.492E-04 1 0.0000 2 -265.186885629 -0.000378009 0.003868 1.300E-04 1 0.0000 3 -265.186973404 -0.000087775 0.001283 4.195E-05 1 0.0000 4 -265.186987050 -0.000013645 0.000748 4.593E-05 1 0.0000 5 -265.186991560 -0.000004510 0.000221 1.533E-05 1 0.0000 6 -265.186992107 -0.000000547 0.000129 8.183E-06 1 0.0000 7 -265.186992251 -0.000000144 0.000039 6.690E-06 1 0.0000 8 -265.186992293 -0.000000041 0.000023 2.803E-06 1 0.0000 9 -265.186992305 -0.000000012 0.000014 1.297E-06 1 0.0000 10 -265.186992309 -0.000000005 0.000006 1.518E-07 1 0.0000 11 -265.186992310 -0.000000001 0.000003 6.812E-09 1 0.0000 12 -265.186992310 0.000000000 0.000001 3.899E-10 1 0.0000 13 -265.186992310 0.000000000 0.000000 6.530E-11 1 0.0000 14 -265.186992310 0.000000000 0.000000 1.623E-11 1 0.0000 15 -265.186992310 0.000000000 0.000000 4.128E-12 1 0.0000 16 -265.186992310 0.000000000 0.000000 1.293E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1869923103 AFTER 16 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 14.82 , TOTAL = 8878.5 SECONDS ( 148.0 MIN) WALL CLOCK TIME: STEP = 31.04 , TOTAL = 16793.3 SECONDS ( 279.9 MIN) CPU UTILIZATION: STEP = 47.75%, TOTAL = 52.87% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.15 , TOTAL = 8878.6 SECONDS ( 148.0 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 16793.6 SECONDS ( 279.9 MIN) CPU UTILIZATION: STEP = 51.97%, TOTAL = 52.87% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.17 , TOTAL = 8878.8 SECONDS ( 148.0 MIN) WALL CLOCK TIME: STEP = 0.32 , TOTAL = 16793.9 SECONDS ( 279.9 MIN) CPU UTILIZATION: STEP = 53.74%, TOTAL = 52.87% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.187056073 -265.187056073 0.000068 2.106E-08 1 0.0000 2 -265.187056097 -0.000000024 0.000025 3.790E-09 1 0.0000 3 -265.187056102 -0.000000005 0.000007 1.941E-09 1 0.0000 4 -265.187056103 -0.000000001 0.000005 7.481E-10 1 0.0000 5 -265.187056103 0.000000000 0.000002 2.165E-10 1 0.0000 6 -265.187056103 0.000000000 0.000000 2.019E-10 1 0.0000 7 -265.187056103 0.000000000 0.000000 1.666E-10 1 0.0000 8 -265.187056103 0.000000000 0.000000 8.342E-11 1 0.0000 9 -265.187056103 0.000000000 0.000000 3.546E-11 1 0.0000 10 -265.187056103 0.000000000 0.000000 2.752E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1870561029 AFTER 10 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 10.45 , TOTAL = 8889.3 SECONDS ( 148.2 MIN) WALL CLOCK TIME: STEP = 19.81 , TOTAL = 16813.7 SECONDS ( 280.2 MIN) CPU UTILIZATION: STEP = 52.74%, TOTAL = 52.87% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.14 , TOTAL = 8889.4 SECONDS ( 148.2 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 16814.0 SECONDS ( 280.2 MIN) CPU UTILIZATION: STEP = 48.71%, TOTAL = 52.87% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.17 , TOTAL = 8889.6 SECONDS ( 148.2 MIN) WALL CLOCK TIME: STEP = 0.32 , TOTAL = 16814.3 SECONDS ( 280.2 MIN) CPU UTILIZATION: STEP = 53.11%, TOTAL = 52.87% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.187119830 -265.187119830 0.000068 2.108E-08 1 0.0000 2 -265.187119855 -0.000000024 0.000025 3.787E-09 1 0.0000 3 -265.187119860 -0.000000005 0.000007 1.974E-09 1 0.0000 4 -265.187119860 -0.000000001 0.000005 7.689E-10 1 0.0000 5 -265.187119860 0.000000000 0.000002 2.256E-10 1 0.0000 6 -265.187119861 0.000000000 0.000000 2.172E-10 1 0.0000 7 -265.187119861 0.000000000 0.000000 1.739E-10 1 0.0000 8 -265.187119861 0.000000000 0.000000 8.892E-11 1 0.0000 9 -265.187119861 0.000000000 0.000000 3.498E-11 1 0.0000 10 -265.187119861 0.000000000 0.000000 2.813E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1871198605 AFTER 10 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 9.56 , TOTAL = 8899.1 SECONDS ( 148.3 MIN) WALL CLOCK TIME: STEP = 19.79 , TOTAL = 16834.1 SECONDS ( 280.6 MIN) CPU UTILIZATION: STEP = 48.30%, TOTAL = 52.86% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.34 , TOTAL = 8899.5 SECONDS ( 148.3 MIN) WALL CLOCK TIME: STEP = 0.35 , TOTAL = 16834.5 SECONDS ( 280.6 MIN) CPU UTILIZATION: STEP = 97.52%, TOTAL = 52.86% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.31 , TOTAL = 8899.8 SECONDS ( 148.3 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 16834.8 SECONDS ( 280.6 MIN) CPU UTILIZATION: STEP = 106.49%, TOTAL = 52.87% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.186932701 -265.186932701 0.000105 4.914E-08 1 0.0000 2 -265.186932761 -0.000000060 0.000041 1.009E-08 1 0.0000 3 -265.186932774 -0.000000013 0.000011 5.919E-09 1 0.0000 4 -265.186932776 -0.000000002 0.000008 2.064E-09 1 0.0000 5 -265.186932776 0.000000000 0.000003 6.116E-10 1 0.0000 6 -265.186932776 0.000000000 0.000001 6.879E-10 1 0.0000 7 -265.186932776 0.000000000 0.000000 4.768E-10 1 0.0000 8 -265.186932776 0.000000000 0.000000 2.945E-10 1 0.0000 9 -265.186932776 0.000000000 0.000000 8.600E-11 1 0.0000 10 -265.186932776 0.000000000 0.000000 7.834E-12 1 0.0000 11 -265.186932776 0.000000000 0.000000 4.431E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1869327764 AFTER 11 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 12.40 , TOTAL = 8912.2 SECONDS ( 148.5 MIN) WALL CLOCK TIME: STEP = 23.76 , TOTAL = 16858.5 SECONDS ( 281.0 MIN) CPU UTILIZATION: STEP = 52.19%, TOTAL = 52.86% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.31 , TOTAL = 8912.5 SECONDS ( 148.5 MIN) WALL CLOCK TIME: STEP = 0.31 , TOTAL = 16858.8 SECONDS ( 281.0 MIN) CPU UTILIZATION: STEP = 98.83%, TOTAL = 52.87% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.31 , TOTAL = 8912.8 SECONDS ( 148.5 MIN) WALL CLOCK TIME: STEP = 0.30 , TOTAL = 16859.1 SECONDS ( 281.0 MIN) CPU UTILIZATION: STEP = 102.61%, TOTAL = 52.87% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.186873160 -265.186873160 0.000030 6.349E-09 1 0.0000 2 -265.186873166 -0.000000006 0.000010 8.781E-10 1 0.0000 3 -265.186873167 -0.000000001 0.000003 2.732E-10 1 0.0000 4 -265.186873167 0.000000000 0.000002 7.372E-11 1 0.0000 5 -265.186873167 0.000000000 0.000001 3.507E-11 1 0.0000 6 -265.186873167 0.000000000 0.000000 1.048E-11 1 0.0000 7 -265.186873167 0.000000000 0.000000 7.004E-12 1 0.0000 8 -265.186873167 0.000000000 0.000000 5.702E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1868731673 AFTER 8 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 6.96 , TOTAL = 8919.8 SECONDS ( 148.7 MIN) WALL CLOCK TIME: STEP = 15.34 , TOTAL = 16874.5 SECONDS ( 281.2 MIN) CPU UTILIZATION: STEP = 45.36%, TOTAL = 52.86% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.13 , TOTAL = 8919.9 SECONDS ( 148.7 MIN) WALL CLOCK TIME: STEP = 0.35 , TOTAL = 16874.8 SECONDS ( 281.2 MIN) CPU UTILIZATION: STEP = 37.41%, TOTAL = 52.86% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.10 , TOTAL = 8920.0 SECONDS ( 148.7 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 16875.1 SECONDS ( 281.3 MIN) CPU UTILIZATION: STEP = 34.01%, TOTAL = 52.86% Norm(a2) = 0.1675713366 Norm(b2) = 0.1865232228 Norm(a1) = 0.1642177931 Norm(b1) = 0.1823226533 Alpha(a2,b2) = 0.2247637688 Alpha(a1,b1) = 0.1879320470 Alpha(a1,a2) = 0.9962371498 Alpha(b1,b2) = 0.9950195315 Alpha(a1,b2) = 0.1831663711 Alpha(a2,b1) = 0.2218957736 Lambda 1 = 0.0470419702 Lambda 2 = 1.3242651327 Lambda sc = 4.1069876971 Lambda = 0.0470419702 DELTA ENERGY IS 0.005751999804 NSERCH=145 ENERGY= -265.2689260 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 HYDROGEN 1.0 0.0057313 -0.0028767 0.0000000 2 OXYGEN 8.0 0.0601437 0.0618736 0.0000000 3 CARBON 6.0 -0.0559273 0.0172521 0.0000000 4 CARBON 6.0 0.0627196 -0.0135206 0.0000000 5 CARBON 6.0 -0.0163939 -0.0308962 0.0000000 6 OXYGEN 8.0 -0.0000535 -0.0351736 0.0000000 7 HYDROGEN 1.0 -0.0011685 -0.0175154 0.0000000 8 HYDROGEN 1.0 -0.0285264 0.0182324 0.0000000 9 HYDROGEN 1.0 -0.0265249 0.0026244 0.0000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 SYM.CRD. 2.2167959 0.0090108 2 SYM.CRD. -0.2308937 -0.0028323 3 SYM.CRD. 0.1786736 -0.0026074 4 SYM.CRD. -0.3805090 0.0916755 5 SYM.CRD. -3.3802674 -0.0038225 6 SYM.CRD. -1.4783721 0.0632605 7 SYM.CRD. 0.0000000 0.0000000 8 SYM.CRD. 0.0000000 0.0000000 9 SYM.CRD. -0.6180469 -0.0734613 10 SYM.CRD. 0.2688756 -0.0218035 11 SYM.CRD. 0.0000000 0.0000000 12 SYM.CRD. -0.7164567 0.0035682 13 SYM.CRD. -0.0537057 0.0245729 14 SYM.CRD. 0.2528032 -0.0041954 15 SYM.CRD. -0.0553160 0.0204707 16 SYM.CRD. -0.1455350 -0.0288474 17 SYM.CRD. 0.0699236 0.0264683 18 SYM.CRD. 0.0000000 0.0000000 19 SYM.CRD. 0.7170646 0.0150827 20 SYM.CRD. 0.0000000 0.0000000 21 SYM.CRD. 0.0000000 0.0000000 MAXIMUM GRADIENT = 0.0916755 RMS GRADIENT = 0.0317747 HESSIAN UPDATED USING THE BFGS FORMULA RADIUS OF STEP TAKEN= 0.07108 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00024115 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 5 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 6 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 7 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 8 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 9 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 10 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 11 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 12 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 13 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 14 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 15 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00472698 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.13106299 TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.19 , TOTAL = 8920.2 SECONDS ( 148.7 MIN) WALL CLOCK TIME: STEP = 0.54 , TOTAL = 16875.7 SECONDS ( 281.3 MIN) CPU UTILIZATION: STEP = 34.96%, TOTAL = 52.86% NSERCH= 146 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -1.4023910802 0.6747899148 0.0000000000 OXYGEN 8.0 0.2089876503 -0.5257782112 0.0000000000 CARBON 6.0 0.9012811411 -1.6715136424 0.0000000000 CARBON 6.0 0.2854883347 -2.8449635791 0.0000000000 CARBON 6.0 -1.2598595666 -1.1741138213 0.0000000000 OXYGEN 8.0 -1.9740352636 -0.0880523225 0.0000000000 HYDROGEN 1.0 1.9734043285 -1.5395493759 0.0000000000 HYDROGEN 1.0 -2.0553686438 -1.9138946574 0.0000000000 HYDROGEN 1.0 0.1022708955 -3.8875042379 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -1.4023910802 0.6747899148 0.0000000000 OXYGEN 8.0 0.2089876503 -0.5257782112 0.0000000000 CARBON 6.0 0.9012811411 -1.6715136424 0.0000000000 CARBON 6.0 0.2854883347 -2.8449635791 0.0000000000 CARBON 6.0 -1.2598595666 -1.1741138213 0.0000000000 OXYGEN 8.0 -1.9740352636 -0.0880523225 0.0000000000 HYDROGEN 1.0 1.9734043285 -1.5395493759 0.0000000000 HYDROGEN 1.0 -2.0553686438 -1.9138946574 0.0000000000 HYDROGEN 1.0 0.1022708955 -3.8875042379 0.0000000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 1 2 3.7973174 2.0094540 2 STRETCH 1 6 1.8014009 0.9532604 3 STRETCH 2 3 2.5296790 1.3386486 4 STRETCH 3 4 2.5042866 1.3252115 5 STRETCH 3 7 2.0413088 1.0802142 6 STRETCH 4 5 4.3008765 2.2759260 7 STRETCH 4 9 2.0003083 1.0585177 8 STRETCH 5 6 2.4563360 1.2998371 9 STRETCH 5 8 2.0528639 1.0863289 10 BEND 1 2 3 2.7546537 157.8300329 11 BEND 1 6 5 1.9168131 109.8252989 12 BEND 2 1 6 1.5735586 90.1582661 13 BEND 2 3 4 2.1147973 121.1689599 14 BEND 2 3 7 1.9918532 114.1247801 15 BEND 3 4 5 1.2296638 70.4545467 16 BEND 3 4 9 2.8322898 162.2782530 17 BEND 4 3 7 2.1765348 124.7062600 18 BEND 4 5 6 2.9768841 170.5628955 19 BEND 4 5 8 1.5680766 89.8441690 20 BEND 5 4 9 2.2212317 127.2672003 21 BEND 6 5 8 1.7382246 99.5929355 22 TORSION 1 2 3 4 0.0000000 0.0000000 23 TORSION 1 6 5 4 0.0000000 0.0000000 24 TORSION 2 1 6 5 0.0000000 0.0000000 25 TORSION 2 3 4 5 0.0000000 0.0000000 26 TORSION 3 2 1 6 0.0000000 0.0000000 27 TORSION 3 4 5 6 0.0000000 0.0000000 28 TORSION 7 3 4 9 0.0000000 0.0000000 29 TORSION 8 5 4 9 0.0000000 0.0000000 30 PLA.BEND 1 2 3 7 0.0000000 0.0000000 31 PLA.BEND 1 6 5 8 0.0000000 0.0000000 32 PLA.BEND 2 3 4 9 0.0000000 0.0000000 33 PLA.BEND 3 4 5 8 0.0000000 0.0000000 34 PLA.BEND 5 4 3 7 0.0000000 0.0000000 35 PLA.BEND 6 5 4 9 0.0000000 0.0000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ HYDROGEN OXYGEN CARBON CARBON 1 HYDROGEN 0.0000000 2.0094540 * 3.2881676 3.9035371 2 OXYGEN 2.0094540 * 0.0000000 1.3386486 * 2.3204468 * 3 CARBON 3.2881676 1.3386486 * 0.0000000 1.3252115 * 4 CARBON 3.9035371 2.3204468 * 1.3252115 * 0.0000000 5 CARBON 1.8543895 * 1.6055688 * 2.2176419 * 2.2759260 * 6 OXYGEN 0.9532604 * 2.2264755 * 3.2824982 3.5645486 7 HYDROGEN 4.0372383 2.0349197 * 1.0802142 * 2.1338150 * 8 HYDROGEN 2.6697692 * 2.6559700 * 2.9665681 * 2.5192262 * 9 HYDROGEN 4.8040124 3.3634194 2.3556383 * 1.0585177 * CARBON OXYGEN HYDROGEN HYDROGEN 1 HYDROGEN 1.8543895 * 0.9532604 * 4.0372383 2.6697692 * 2 OXYGEN 1.6055688 * 2.2264755 * 2.0349197 * 2.6559700 * 3 CARBON 2.2176419 * 3.2824982 1.0802142 * 2.9665681 * 4 CARBON 2.2759260 * 3.5645486 2.1338150 * 2.5192262 * 5 CARBON 0.0000000 1.2998371 * 3.2538498 1.0863289 * 6 OXYGEN 1.2998371 * 0.0000000 4.2058439 1.8276530 * 7 HYDROGEN 3.2538498 4.2058439 0.0000000 4.0461273 8 HYDROGEN 1.0863289 * 1.8276530 * 4.0461273 0.0000000 9 HYDROGEN 3.0360973 4.3297670 3.0023378 2.9241312 * HYDROGEN 1 HYDROGEN 4.8040124 2 OXYGEN 3.3634194 3 CARBON 2.3556383 * 4 CARBON 1.0585177 * 5 CARBON 3.0360973 6 OXYGEN 4.3297670 7 HYDROGEN 3.0023378 8 HYDROGEN 2.9241312 * 9 HYDROGEN 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.08 , TOTAL = 8920.3 SECONDS ( 148.7 MIN) WALL CLOCK TIME: STEP = 0.23 , TOTAL = 16875.9 SECONDS ( 281.3 MIN) CPU UTILIZATION: STEP = 34.28%, TOTAL = 52.86% CONDITION NUMBER OF OVERLAP MATRIX IS: 3.21401988E+00 ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.16 , TOTAL = 8920.4 SECONDS ( 148.7 MIN) WALL CLOCK TIME: STEP = 0.52 , TOTAL = 16876.4 SECONDS ( 281.3 MIN) CPU UTILIZATION: STEP = 31.00%, TOTAL = 52.86% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.187508648 -265.187508648 0.006352 1.820E-04 1 0.0000 2 -265.187977446 -0.000468798 0.004271 1.532E-04 1 0.0000 3 -265.188081345 -0.000103899 0.001386 4.821E-05 1 0.0000 4 -265.188095972 -0.000014627 0.000764 5.078E-05 1 0.0000 5 -265.188100679 -0.000004707 0.000213 1.795E-05 1 0.0000 6 -265.188101215 -0.000000536 0.000124 1.097E-05 1 0.0000 7 -265.188101362 -0.000000147 0.000049 9.664E-06 1 0.0000 8 -265.188101412 -0.000000050 0.000023 4.380E-06 1 0.0000 9 -265.188101428 -0.000000016 0.000018 1.569E-06 1 0.0000 10 -265.188101433 -0.000000006 0.000008 1.393E-07 1 0.0000 11 -265.188101434 -0.000000001 0.000003 3.598E-09 1 0.0000 12 -265.188101434 0.000000000 0.000001 3.645E-10 1 0.0000 13 -265.188101435 0.000000000 0.000000 8.633E-11 1 0.0000 14 -265.188101435 0.000000000 0.000000 2.405E-11 1 0.0000 15 -265.188101435 0.000000000 0.000000 6.330E-12 1 0.0000 16 -265.188101435 0.000000000 0.000000 2.062E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1881014345 AFTER 16 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 17.98 , TOTAL = 8938.4 SECONDS ( 149.0 MIN) WALL CLOCK TIME: STEP = 33.52 , TOTAL = 16909.9 SECONDS ( 281.8 MIN) CPU UTILIZATION: STEP = 53.64%, TOTAL = 52.86% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.35 , TOTAL = 8938.7 SECONDS ( 149.0 MIN) WALL CLOCK TIME: STEP = 0.35 , TOTAL = 16910.3 SECONDS ( 281.8 MIN) CPU UTILIZATION: STEP = 99.85%, TOTAL = 52.86% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.34 , TOTAL = 8939.1 SECONDS ( 149.0 MIN) WALL CLOCK TIME: STEP = 0.33 , TOTAL = 16910.6 SECONDS ( 281.8 MIN) CPU UTILIZATION: STEP = 103.02%, TOTAL = 52.86% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.188166032 -265.188166032 0.000063 1.981E-08 1 0.0000 2 -265.188166055 -0.000000023 0.000025 3.564E-09 1 0.0000 3 -265.188166060 -0.000000005 0.000007 1.740E-09 1 0.0000 4 -265.188166061 -0.000000001 0.000004 6.304E-10 1 0.0000 5 -265.188166061 0.000000000 0.000002 1.719E-10 1 0.0000 6 -265.188166061 0.000000000 0.000000 1.763E-10 1 0.0000 7 -265.188166061 0.000000000 0.000000 1.276E-10 1 0.0000 8 -265.188166061 0.000000000 0.000000 8.078E-11 1 0.0000 9 -265.188166061 0.000000000 0.000000 3.575E-11 1 0.0000 10 -265.188166061 0.000000000 0.000000 3.162E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1881660606 AFTER 10 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 10.71 , TOTAL = 8949.8 SECONDS ( 149.2 MIN) WALL CLOCK TIME: STEP = 20.12 , TOTAL = 16930.7 SECONDS ( 282.2 MIN) CPU UTILIZATION: STEP = 53.23%, TOTAL = 52.86% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.28 , TOTAL = 8950.1 SECONDS ( 149.2 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 16931.0 SECONDS ( 282.2 MIN) CPU UTILIZATION: STEP = 96.70%, TOTAL = 52.86% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.30 , TOTAL = 8950.4 SECONDS ( 149.2 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 16931.3 SECONDS ( 282.2 MIN) CPU UTILIZATION: STEP = 104.13%, TOTAL = 52.86% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.188230618 -265.188230618 0.000063 1.981E-08 1 0.0000 2 -265.188230642 -0.000000023 0.000025 3.559E-09 1 0.0000 3 -265.188230646 -0.000000005 0.000007 1.764E-09 1 0.0000 4 -265.188230647 -0.000000001 0.000004 6.449E-10 1 0.0000 5 -265.188230647 0.000000000 0.000002 1.789E-10 1 0.0000 6 -265.188230647 0.000000000 0.000000 1.882E-10 1 0.0000 7 -265.188230647 0.000000000 0.000000 1.337E-10 1 0.0000 8 -265.188230647 0.000000000 0.000000 8.638E-11 1 0.0000 9 -265.188230647 0.000000000 0.000000 3.565E-11 1 0.0000 10 -265.188230647 0.000000000 0.000000 3.148E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1882306469 AFTER 10 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 10.87 , TOTAL = 8961.2 SECONDS ( 149.4 MIN) WALL CLOCK TIME: STEP = 19.98 , TOTAL = 16951.3 SECONDS ( 282.5 MIN) CPU UTILIZATION: STEP = 54.42%, TOTAL = 52.86% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.31 , TOTAL = 8961.5 SECONDS ( 149.4 MIN) WALL CLOCK TIME: STEP = 0.31 , TOTAL = 16951.6 SECONDS ( 282.5 MIN) CPU UTILIZATION: STEP = 98.88%, TOTAL = 52.87% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.30 , TOTAL = 8961.9 SECONDS ( 149.4 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 16951.9 SECONDS ( 282.5 MIN) CPU UTILIZATION: STEP = 104.14%, TOTAL = 52.87% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.188042399 -265.188042399 0.000098 4.629E-08 1 0.0000 2 -265.188042456 -0.000000057 0.000041 9.481E-09 1 0.0000 3 -265.188042468 -0.000000012 0.000011 5.283E-09 1 0.0000 4 -265.188042470 -0.000000002 0.000007 1.760E-09 1 0.0000 5 -265.188042470 0.000000000 0.000003 5.146E-10 1 0.0000 6 -265.188042470 0.000000000 0.000001 5.958E-10 1 0.0000 7 -265.188042470 0.000000000 0.000000 3.898E-10 1 0.0000 8 -265.188042470 0.000000000 0.000000 2.880E-10 1 0.0000 9 -265.188042470 0.000000000 0.000000 9.130E-11 1 0.0000 10 -265.188042470 0.000000000 0.000000 8.078E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1880424703 AFTER 10 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 9.27 , TOTAL = 8971.1 SECONDS ( 149.5 MIN) WALL CLOCK TIME: STEP = 19.57 , TOTAL = 16971.5 SECONDS ( 282.9 MIN) CPU UTILIZATION: STEP = 47.36%, TOTAL = 52.86% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.11 , TOTAL = 8971.2 SECONDS ( 149.5 MIN) WALL CLOCK TIME: STEP = 0.35 , TOTAL = 16971.8 SECONDS ( 282.9 MIN) CPU UTILIZATION: STEP = 31.64%, TOTAL = 52.86% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.13 , TOTAL = 8971.4 SECONDS ( 149.5 MIN) WALL CLOCK TIME: STEP = 0.33 , TOTAL = 16972.1 SECONDS ( 282.9 MIN) CPU UTILIZATION: STEP = 39.26%, TOTAL = 52.86% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.187983424 -265.187983424 0.000028 6.085E-09 1 0.0000 2 -265.187983430 -0.000000006 0.000010 8.780E-10 1 0.0000 3 -265.187983431 -0.000000001 0.000002 2.763E-10 1 0.0000 4 -265.187983431 0.000000000 0.000001 6.738E-11 1 0.0000 5 -265.187983431 0.000000000 0.000001 2.064E-11 1 0.0000 6 -265.187983431 0.000000000 0.000000 6.474E-12 1 0.0000 7 -265.187983431 0.000000000 0.000000 6.690E-12 1 0.0000 8 -265.187983431 0.000000000 0.000000 2.299E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1879834308 AFTER 8 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 9.13 , TOTAL = 8980.5 SECONDS ( 149.7 MIN) WALL CLOCK TIME: STEP = 16.04 , TOTAL = 16988.2 SECONDS ( 283.1 MIN) CPU UTILIZATION: STEP = 56.90%, TOTAL = 52.86% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.16 , TOTAL = 8980.6 SECONDS ( 149.7 MIN) WALL CLOCK TIME: STEP = 0.33 , TOTAL = 16988.5 SECONDS ( 283.1 MIN) CPU UTILIZATION: STEP = 48.86%, TOTAL = 52.86% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.18 , TOTAL = 8980.8 SECONDS ( 149.7 MIN) WALL CLOCK TIME: STEP = 0.33 , TOTAL = 16988.8 SECONDS ( 283.1 MIN) CPU UTILIZATION: STEP = 55.38%, TOTAL = 52.86% Norm(a2) = 0.1739110006 Norm(b2) = 0.1921927014 Norm(a1) = 0.1675713366 Norm(b1) = 0.1865232228 Alpha(a2,b2) = 0.2622237196 Alpha(a1,b1) = 0.2247637688 Alpha(a1,a2) = 0.9943677024 Alpha(b1,b2) = 0.9958965819 Alpha(a1,b2) = 0.2141222343 Alpha(a2,b1) = 0.2643303478 Lambda 1 = 0.0841759436 Lambda 2 = 1.0334419424 Lambda sc = 0.0000000000 Lambda = 0.0841759436 DELTA ENERGY IS 0.007626147606 NSERCH=146 ENERGY= -265.2698413 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 HYDROGEN 1.0 0.0069715 -0.0035491 0.0000000 2 OXYGEN 8.0 0.0636992 0.0758904 0.0000000 3 CARBON 6.0 -0.0591056 0.0168432 0.0000000 4 CARBON 6.0 0.0525225 -0.0160455 0.0000000 5 CARBON 6.0 -0.0159110 -0.0394352 0.0000000 6 OXYGEN 8.0 0.0055762 -0.0394335 0.0000000 7 HYDROGEN 1.0 -0.0002954 -0.0162971 0.0000000 8 HYDROGEN 1.0 -0.0283028 0.0175509 0.0000000 9 HYDROGEN 1.0 -0.0251546 0.0044759 0.0000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 SYM.CRD. 2.2080857 0.0071095 2 SYM.CRD. -0.2573526 -0.0088931 3 SYM.CRD. 0.1694518 -0.0087611 4 SYM.CRD. -0.3878151 0.1057172 5 SYM.CRD. -3.3734889 -0.0036644 6 SYM.CRD. -1.4846869 0.0702901 7 SYM.CRD. 0.0000000 0.0000000 8 SYM.CRD. 0.0000000 0.0000000 9 SYM.CRD. -0.6170869 -0.0784001 10 SYM.CRD. 0.2670836 -0.0194252 11 SYM.CRD. 0.0000000 0.0000000 12 SYM.CRD. -0.7106677 0.0140716 13 SYM.CRD. -0.0458143 0.0299408 14 SYM.CRD. 0.2474756 0.0004927 15 SYM.CRD. -0.0660233 0.0201078 16 SYM.CRD. -0.1550285 -0.0334495 17 SYM.CRD. 0.0690998 0.0241269 18 SYM.CRD. 0.0000000 0.0000000 19 SYM.CRD. 0.7260609 0.0119423 20 SYM.CRD. 0.0000000 0.0000000 21 SYM.CRD. 0.0000000 0.0000000 MAXIMUM GRADIENT = 0.1057172 RMS GRADIENT = 0.0353238 HESSIAN UPDATED USING THE BFGS FORMULA RADIUS OF STEP TAKEN= 0.06928 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00025174 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 5 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 6 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 7 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 8 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 9 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 10 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 11 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 12 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 13 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 14 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 15 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 16 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 17 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 18 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 19 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 20 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 21 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 22 IS 0.00000004 THE ROOT MEAN SQUARE ERROR IN ITERATION 23 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 24 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 25 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 26 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00608737 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.16673483 TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.53 , TOTAL = 8981.4 SECONDS ( 149.7 MIN) WALL CLOCK TIME: STEP = 1.06 , TOTAL = 16989.9 SECONDS ( 283.2 MIN) CPU UTILIZATION: STEP = 50.12%, TOTAL = 52.86% NSERCH= 147 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -1.4098402488 0.6750975906 0.0000000000 OXYGEN 8.0 0.2029645516 -0.5172842552 0.0000000000 CARBON 6.0 0.8928501632 -1.6735455373 0.0000000000 CARBON 6.0 0.2815638545 -2.8518337264 0.0000000000 CARBON 6.0 -1.2417114692 -1.1681076684 0.0000000000 OXYGEN 8.0 -1.9720927647 -0.0943682600 0.0000000000 HYDROGEN 1.0 1.9649674341 -1.5276026653 0.0000000000 HYDROGEN 1.0 -2.0131747629 -1.9267564382 0.0000000000 HYDROGEN 1.0 0.0717531777 -3.8869827108 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -1.4098402488 0.6750975906 0.0000000000 OXYGEN 8.0 0.2029645516 -0.5172842552 0.0000000000 CARBON 6.0 0.8928501632 -1.6735455373 0.0000000000 CARBON 6.0 0.2815638545 -2.8518337264 0.0000000000 CARBON 6.0 -1.2417114692 -1.1681076684 0.0000000000 OXYGEN 8.0 -1.9720927647 -0.0943682600 0.0000000000 HYDROGEN 1.0 1.9649674341 -1.5276026653 0.0000000000 HYDROGEN 1.0 -2.0131747629 -1.9267564382 0.0000000000 HYDROGEN 1.0 0.0717531777 -3.8869827108 0.0000000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 1 2 3.7902617 2.0057203 2 STRETCH 1 6 1.8009055 0.9529982 3 STRETCH 2 3 2.5443898 1.3464332 4 STRETCH 3 4 2.5084531 1.3274163 5 STRETCH 3 7 2.0446929 1.0820050 6 STRETCH 4 5 4.2906773 2.2705288 7 STRETCH 4 9 1.9959246 1.0561979 8 STRETCH 5 6 2.4540063 1.2986043 9 STRETCH 5 8 2.0446657 1.0819906 10 BEND 1 2 3 2.7453824 157.2988263 11 BEND 1 6 5 1.9132266 109.6198113 12 BEND 2 1 6 1.5652018 89.6794583 13 BEND 2 3 4 2.1250707 121.7575840 14 BEND 2 3 7 1.9734562 113.0707096 15 BEND 3 4 5 1.2139763 69.5557172 16 BEND 3 4 9 2.8630022 164.0379417 17 BEND 4 3 7 2.1846584 125.1717064 18 BEND 4 5 6 3.0035127 172.0886029 19 BEND 4 5 8 1.5291813 87.6156356 20 BEND 5 4 9 2.2062068 126.4063411 21 BEND 6 5 8 1.7504913 100.2957615 22 TORSION 1 2 3 4 0.0000000 0.0000000 23 TORSION 1 6 5 4 0.0000000 0.0000000 24 TORSION 2 1 6 5 0.0000000 0.0000000 25 TORSION 2 3 4 5 0.0000000 0.0000000 26 TORSION 3 2 1 6 0.0000000 0.0000000 27 TORSION 3 4 5 6 0.0000000 0.0000000 28 TORSION 7 3 4 9 0.0000000 0.0000000 29 TORSION 8 5 4 9 0.0000000 0.0000000 30 PLA.BEND 1 2 3 7 0.0000000 0.0000000 31 PLA.BEND 1 6 5 8 0.0000000 0.0000000 32 PLA.BEND 2 3 4 9 0.0000000 0.0000000 33 PLA.BEND 3 4 5 8 0.0000000 0.0000000 34 PLA.BEND 5 4 3 7 0.0000000 0.0000000 35 PLA.BEND 6 5 4 9 0.0000000 0.0000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ HYDROGEN OXYGEN CARBON CARBON 1 HYDROGEN 0.0000000 2.0057203 * 3.2891500 3.9115332 2 OXYGEN 2.0057203 * 0.0000000 1.3464332 * 2.3358722 * 3 CARBON 3.2891500 1.3464332 * 0.0000000 1.3274163 * 4 CARBON 3.9115332 2.3358722 * 1.3274163 * 0.0000000 5 CARBON 1.8508573 * 1.5845062 * 2.1935863 * 2.2705288 * 6 OXYGEN 0.9529982 * 2.2157916 * 3.2713451 3.5612616 7 HYDROGEN 4.0300391 2.0311074 * 1.0820050 * 2.1418299 * 8 HYDROGEN 2.6708907 * 2.6263825 * 2.9170356 * 2.4741854 * 9 HYDROGEN 4.7966338 3.3722521 2.3608271 * 1.0561979 * CARBON OXYGEN HYDROGEN HYDROGEN 1 HYDROGEN 1.8508573 * 0.9529982 * 4.0300391 2.6708907 * 2 OXYGEN 1.5845062 * 2.2157916 * 2.0311074 * 2.6263825 * 3 CARBON 2.1935863 * 3.2713451 1.0820050 * 2.9170356 * 4 CARBON 2.2705288 * 3.5612616 2.1418299 * 2.4741854 * 5 CARBON 0.0000000 1.2986043 * 3.2267672 1.0819906 * 6 OXYGEN 1.2986043 * 0.0000000 4.1898215 1.8328486 * 7 HYDROGEN 3.2267672 4.1898215 0.0000000 3.9981169 8 HYDROGEN 1.0819906 * 1.8328486 * 3.9981169 0.0000000 9 HYDROGEN 3.0195150 4.3082747 3.0250511 2.8617148 * HYDROGEN 1 HYDROGEN 4.7966338 2 OXYGEN 3.3722521 3 CARBON 2.3608271 * 4 CARBON 1.0561979 * 5 CARBON 3.0195150 6 OXYGEN 4.3082747 7 HYDROGEN 3.0250511 8 HYDROGEN 2.8617148 * 9 HYDROGEN 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.10 , TOTAL = 8981.5 SECONDS ( 149.7 MIN) WALL CLOCK TIME: STEP = 0.21 , TOTAL = 16990.1 SECONDS ( 283.2 MIN) CPU UTILIZATION: STEP = 47.71%, TOTAL = 52.86% CONDITION NUMBER OF OVERLAP MATRIX IS: 3.21854819E+00 ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.24 , TOTAL = 8981.7 SECONDS ( 149.7 MIN) WALL CLOCK TIME: STEP = 0.49 , TOTAL = 16990.6 SECONDS ( 283.2 MIN) CPU UTILIZATION: STEP = 48.60%, TOTAL = 52.86% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.188268144 -265.188268144 0.007578 2.126E-04 1 0.0000 2 -265.188832709 -0.000564565 0.004487 1.657E-04 1 0.0000 3 -265.188948151 -0.000115442 0.001450 5.035E-05 1 0.0000 4 -265.188962655 -0.000014504 0.000758 5.180E-05 1 0.0000 5 -265.188967212 -0.000004557 0.000191 1.945E-05 1 0.0000 6 -265.188967705 -0.000000493 0.000114 1.398E-05 1 0.0000 7 -265.188967848 -0.000000143 0.000055 1.257E-05 1 0.0000 8 -265.188967904 -0.000000056 0.000028 6.023E-06 1 0.0000 9 -265.188967923 -0.000000019 0.000021 1.581E-06 1 0.0000 10 -265.188967929 -0.000000006 0.000010 1.133E-07 1 0.0000 11 -265.188967930 -0.000000001 0.000003 1.855E-09 1 0.0000 12 -265.188967930 0.000000000 0.000001 3.493E-10 1 0.0000 13 -265.188967930 0.000000000 0.000000 9.737E-11 1 0.0000 14 -265.188967930 0.000000000 0.000000 2.943E-11 1 0.0000 15 -265.188967930 0.000000000 0.000000 8.141E-12 1 0.0000 16 -265.188967930 0.000000000 0.000000 2.691E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1889679301 AFTER 16 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 15.79 , TOTAL = 8997.5 SECONDS ( 150.0 MIN) WALL CLOCK TIME: STEP = 31.44 , TOTAL = 17022.0 SECONDS ( 283.7 MIN) CPU UTILIZATION: STEP = 50.22%, TOTAL = 52.86% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.14 , TOTAL = 8997.6 SECONDS ( 150.0 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 17022.3 SECONDS ( 283.7 MIN) CPU UTILIZATION: STEP = 48.71%, TOTAL = 52.86% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.18 , TOTAL = 8997.8 SECONDS ( 150.0 MIN) WALL CLOCK TIME: STEP = 0.32 , TOTAL = 17022.6 SECONDS ( 283.7 MIN) CPU UTILIZATION: STEP = 55.72%, TOTAL = 52.86% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.189033495 -265.189033495 0.000058 1.882E-08 1 0.0000 2 -265.189033517 -0.000000022 0.000025 3.365E-09 1 0.0000 3 -265.189033521 -0.000000004 0.000007 1.571E-09 1 0.0000 4 -265.189033522 -0.000000001 0.000004 5.433E-10 1 0.0000 5 -265.189033522 0.000000000 0.000002 1.449E-10 1 0.0000 6 -265.189033522 0.000000000 0.000000 1.584E-10 1 0.0000 7 -265.189033522 0.000000000 0.000000 1.014E-10 1 0.0000 8 -265.189033522 0.000000000 0.000000 7.276E-11 1 0.0000 9 -265.189033522 0.000000000 0.000000 3.289E-11 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1890335221 AFTER 9 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 9.47 , TOTAL = 9007.3 SECONDS ( 150.1 MIN) WALL CLOCK TIME: STEP = 20.67 , TOTAL = 17043.3 SECONDS ( 284.1 MIN) CPU UTILIZATION: STEP = 45.82%, TOTAL = 52.85% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.17 , TOTAL = 9007.4 SECONDS ( 150.1 MIN) WALL CLOCK TIME: STEP = 0.35 , TOTAL = 17043.7 SECONDS ( 284.1 MIN) CPU UTILIZATION: STEP = 48.78%, TOTAL = 52.85% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.17 , TOTAL = 9007.6 SECONDS ( 150.1 MIN) WALL CLOCK TIME: STEP = 0.33 , TOTAL = 17044.0 SECONDS ( 284.1 MIN) CPU UTILIZATION: STEP = 51.50%, TOTAL = 52.85% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.189099043 -265.189099043 0.000058 1.879E-08 1 0.0000 2 -265.189099065 -0.000000022 0.000025 3.364E-09 1 0.0000 3 -265.189099069 -0.000000004 0.000007 1.617E-09 1 0.0000 4 -265.189099070 -0.000000001 0.000004 5.805E-10 1 0.0000 5 -265.189099070 0.000000000 0.000002 1.592E-10 1 0.0000 6 -265.189099070 0.000000000 0.000000 1.797E-10 1 0.0000 7 -265.189099070 0.000000000 0.000000 1.153E-10 1 0.0000 8 -265.189099070 0.000000000 0.000000 8.447E-11 1 0.0000 9 -265.189099070 0.000000000 0.000000 3.432E-11 1 0.0000 10 -265.189099070 0.000000000 0.000000 3.627E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1890990701 AFTER 10 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 10.07 , TOTAL = 9017.7 SECONDS ( 150.3 MIN) WALL CLOCK TIME: STEP = 19.82 , TOTAL = 17063.8 SECONDS ( 284.4 MIN) CPU UTILIZATION: STEP = 50.81%, TOTAL = 52.85% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.31 , TOTAL = 9018.0 SECONDS ( 150.3 MIN) WALL CLOCK TIME: STEP = 0.31 , TOTAL = 17064.1 SECONDS ( 284.4 MIN) CPU UTILIZATION: STEP = 101.41%, TOTAL = 52.85% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.30 , TOTAL = 9018.3 SECONDS ( 150.3 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 17064.4 SECONDS ( 284.4 MIN) CPU UTILIZATION: STEP = 104.50%, TOTAL = 52.85% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.188909543 -265.188909543 0.000090 4.386E-08 1 0.0000 2 -265.188909598 -0.000000055 0.000041 8.922E-09 1 0.0000 3 -265.188909609 -0.000000011 0.000011 4.730E-09 1 0.0000 4 -265.188909611 -0.000000002 0.000006 1.521E-09 1 0.0000 5 -265.188909611 0.000000000 0.000002 4.466E-10 1 0.0000 6 -265.188909611 0.000000000 0.000001 5.294E-10 1 0.0000 7 -265.188909611 0.000000000 0.000000 3.179E-10 1 0.0000 8 -265.188909611 0.000000000 0.000000 2.596E-10 1 0.0000 9 -265.188909611 0.000000000 0.000000 8.763E-11 1 0.0000 10 -265.188909611 0.000000000 0.000000 9.402E-12 1 0.0000 11 -265.188909611 0.000000000 0.000000 4.667E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1889096114 AFTER 11 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 12.13 , TOTAL = 9030.4 SECONDS ( 150.5 MIN) WALL CLOCK TIME: STEP = 22.94 , TOTAL = 17087.3 SECONDS ( 284.8 MIN) CPU UTILIZATION: STEP = 52.88%, TOTAL = 52.85% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.29 , TOTAL = 9030.7 SECONDS ( 150.5 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 17087.6 SECONDS ( 284.8 MIN) CPU UTILIZATION: STEP = 101.16%, TOTAL = 52.85% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.33 , TOTAL = 9031.0 SECONDS ( 150.5 MIN) WALL CLOCK TIME: STEP = 0.32 , TOTAL = 17087.9 SECONDS ( 284.8 MIN) CPU UTILIZATION: STEP = 103.08%, TOTAL = 52.85% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.188851211 -265.188851211 0.000026 5.889E-09 1 0.0000 2 -265.188851217 -0.000000005 0.000010 8.695E-10 1 0.0000 3 -265.188851218 -0.000000001 0.000002 2.723E-10 1 0.0000 4 -265.188851218 0.000000000 0.000001 6.573E-11 1 0.0000 5 -265.188851218 0.000000000 0.000001 1.339E-11 1 0.0000 6 -265.188851218 0.000000000 0.000000 7.504E-12 1 0.0000 7 -265.188851218 0.000000000 0.000000 6.072E-12 1 0.0000 8 -265.188851218 0.000000000 0.000000 1.857E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1888512179 AFTER 8 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 7.91 , TOTAL = 9039.0 SECONDS ( 150.6 MIN) WALL CLOCK TIME: STEP = 77.12 , TOTAL = 17165.1 SECONDS ( 286.1 MIN) CPU UTILIZATION: STEP = 10.26%, TOTAL = 52.66% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.33 , TOTAL = 9039.3 SECONDS ( 150.7 MIN) WALL CLOCK TIME: STEP = 0.34 , TOTAL = 17165.4 SECONDS ( 286.1 MIN) CPU UTILIZATION: STEP = 97.19%, TOTAL = 52.66% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.35 , TOTAL = 9039.6 SECONDS ( 150.7 MIN) WALL CLOCK TIME: STEP = 0.34 , TOTAL = 17165.7 SECONDS ( 286.1 MIN) CPU UTILIZATION: STEP = 104.14%, TOTAL = 52.66% Norm(a2) = 0.1827453435 Norm(b2) = 0.1987793019 Norm(a1) = 0.1739110006 Norm(b1) = 0.1921927014 Alpha(a2,b2) = 0.2990447696 Alpha(a1,b1) = 0.2622237196 Alpha(a1,a2) = 0.9936388529 Alpha(b1,b2) = 0.9963166938 Alpha(a1,b2) = 0.2497281344 Alpha(a2,b1) = 0.3029621800 Lambda 1 = 0.1293042747 Lambda 2 = 0.8476995315 Lambda sc = 0.0000000000 Lambda = 0.1293042747 DELTA ENERGY IS 0.009776839777 NSERCH=147 ENERGY= -265.2703006 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 HYDROGEN 1.0 0.0078950 -0.0035618 0.0000000 2 OXYGEN 8.0 0.0661275 0.0910736 0.0000000 3 CARBON 6.0 -0.0616012 0.0153715 0.0000000 4 CARBON 6.0 0.0407579 -0.0178097 0.0000000 5 CARBON 6.0 -0.0132641 -0.0491658 0.0000000 6 OXYGEN 8.0 0.0112798 -0.0439831 0.0000000 7 HYDROGEN 1.0 0.0004858 -0.0149028 0.0000000 8 HYDROGEN 1.0 -0.0284911 0.0171080 0.0000000 9 HYDROGEN 1.0 -0.0231895 0.0058701 0.0000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 SYM.CRD. 2.1990724 0.0053039 2 SYM.CRD. -0.2838115 -0.0151482 3 SYM.CRD. 0.1588572 -0.0166103 4 SYM.CRD. -0.3962897 0.1191649 5 SYM.CRD. -3.3714974 -0.0042717 6 SYM.CRD. -1.4904809 0.0778932 7 SYM.CRD. 0.0000000 0.0000000 8 SYM.CRD. 0.0000000 0.0000000 9 SYM.CRD. -0.6180955 -0.0828694 10 SYM.CRD. 0.2702220 -0.0164951 11 SYM.CRD. 0.0000000 0.0000000 12 SYM.CRD. -0.7091489 0.0248456 13 SYM.CRD. -0.0402648 0.0357230 14 SYM.CRD. 0.2469161 0.0055757 15 SYM.CRD. -0.0742685 0.0196060 16 SYM.CRD. -0.1657505 -0.0392252 17 SYM.CRD. 0.0683348 0.0210560 18 SYM.CRD. 0.0000000 0.0000000 19 SYM.CRD. 0.7367016 0.0075030 20 SYM.CRD. 0.0000000 0.0000000 21 SYM.CRD. 0.0000000 0.0000000 MAXIMUM GRADIENT = 0.1191649 RMS GRADIENT = 0.0392222 HESSIAN UPDATED USING THE BFGS FORMULA RADIUS OF STEP TAKEN= 0.07288 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00027768 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000006 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 5 IS 0.00000004 THE ROOT MEAN SQUARE ERROR IN ITERATION 6 IS 0.00000004 THE ROOT MEAN SQUARE ERROR IN ITERATION 7 IS 0.00000004 THE ROOT MEAN SQUARE ERROR IN ITERATION 8 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00872499 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.23718566 TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.38 , TOTAL = 9040.0 SECONDS ( 150.7 MIN) WALL CLOCK TIME: STEP = 0.38 , TOTAL = 17166.1 SECONDS ( 286.1 MIN) CPU UTILIZATION: STEP = 101.02%, TOTAL = 52.66% NSERCH= 148 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -1.4256850531 0.6796112320 0.0000000000 OXYGEN 8.0 0.1983196044 -0.5080001249 0.0000000000 CARBON 6.0 0.8848445039 -1.6765077962 0.0000000000 CARBON 6.0 0.2772771240 -2.8596873548 0.0000000000 CARBON 6.0 -1.2220734941 -1.1610006040 0.0000000000 OXYGEN 8.0 -1.9722271107 -0.1010620175 0.0000000000 HYDROGEN 1.0 1.9568540460 -1.5182569675 0.0000000000 HYDROGEN 1.0 -1.9690790095 -1.9376411571 0.0000000000 HYDROGEN 1.0 0.0400038178 -3.8869080966 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -1.4256850531 0.6796112320 0.0000000000 OXYGEN 8.0 0.1983196044 -0.5080001249 0.0000000000 CARBON 6.0 0.8848445039 -1.6765077962 0.0000000000 CARBON 6.0 0.2772771240 -2.8596873548 0.0000000000 CARBON 6.0 -1.2220734941 -1.1610006040 0.0000000000 OXYGEN 8.0 -1.9722271107 -0.1010620175 0.0000000000 HYDROGEN 1.0 1.9568540460 -1.5182569675 0.0000000000 HYDROGEN 1.0 -1.9690790095 -1.9376411571 0.0000000000 HYDROGEN 1.0 0.0400038178 -3.8869080966 0.0000000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 1 2 3.8019727 2.0119175 2 STRETCH 1 6 1.8008592 0.9529737 3 STRETCH 2 3 2.5610679 1.3552589 4 STRETCH 3 4 2.5134435 1.3300571 5 STRETCH 3 7 2.0477584 1.0836271 6 STRETCH 4 5 4.2816324 2.2657425 7 STRETCH 4 9 1.9922777 1.0542680 8 STRETCH 5 6 2.4538805 1.2985377 9 STRETCH 5 8 2.0363389 1.0775842 10 BEND 1 2 3 2.7334069 156.6126771 11 BEND 1 6 5 1.9149087 109.7161873 12 BEND 2 1 6 1.5501672 88.8180364 13 BEND 2 3 4 2.1360058 122.3841155 14 BEND 2 3 7 1.9554287 112.0378101 15 BEND 3 4 5 1.1975402 68.6140017 16 BEND 3 4 9 2.8942047 165.8257145 17 BEND 4 3 7 2.1917509 125.5780744 18 BEND 4 5 6 3.0343419 173.8549819 19 BEND 4 5 8 1.4890985 85.3190572 20 BEND 5 4 9 2.1914404 125.5602837 21 BEND 6 5 8 1.7597450 100.8259609 22 TORSION 1 2 3 4 0.0000000 0.0000000 23 TORSION 1 6 5 4 0.0000000 0.0000000 24 TORSION 2 1 6 5 0.0000000 0.0000000 25 TORSION 2 3 4 5 0.0000000 0.0000000 26 TORSION 3 2 1 6 0.0000000 0.0000000 27 TORSION 3 4 5 6 0.0000000 0.0000000 28 TORSION 7 3 4 9 0.0000000 0.0000000 29 TORSION 8 5 4 9 0.0000000 0.0000000 30 PLA.BEND 1 2 3 7 0.0000000 0.0000000 31 PLA.BEND 1 6 5 8 0.0000000 0.0000000 32 PLA.BEND 2 3 4 9 0.0000000 0.0000000 33 PLA.BEND 3 4 5 8 0.0000000 0.0000000 34 PLA.BEND 5 4 3 7 0.0000000 0.0000000 35 PLA.BEND 6 5 4 9 0.0000000 0.0000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ HYDROGEN OXYGEN CARBON CARBON 1 HYDROGEN 0.0000000 2.0119175 * 3.2999763 3.9276857 2 OXYGEN 2.0119175 * 0.0000000 1.3552589 * 2.3530123 * 3 CARBON 3.2999763 1.3552589 * 0.0000000 1.3300571 * 4 CARBON 3.9276857 2.3530123 * 1.3300571 * 0.0000000 5 CARBON 1.8518395 * 1.5633062 * 2.1690669 * 2.2657425 * 6 OXYGEN 0.9529737 * 2.2083640 * 3.2626504 3.5595341 7 HYDROGEN 4.0338809 2.0280686 * 1.0836271 * 2.1495149 * 8 HYDROGEN 2.6730670 * 2.5964380 * 2.8658454 * 2.4282267 * 9 HYDROGEN 4.7959715 3.3826148 2.3663527 * 1.0542680 * CARBON OXYGEN HYDROGEN HYDROGEN 1 HYDROGEN 1.8518395 * 0.9529737 * 4.0338809 2.6730670 * 2 OXYGEN 1.5633062 * 2.2083640 * 2.0280686 * 2.5964380 * 3 CARBON 2.1690669 * 3.2626504 1.0836271 * 2.8658454 * 4 CARBON 2.2657425 * 3.5595341 2.1495149 * 2.4282267 * 5 CARBON 0.0000000 1.2985377 * 3.1989393 1.0775842 * 6 OXYGEN 1.2985377 * 0.0000000 4.1768553 1.8365818 * 7 HYDROGEN 3.1989393 4.1768553 0.0000000 3.9482697 8 HYDROGEN 1.0775842 * 1.8365818 * 3.9482697 0.0000000 9 HYDROGEN 3.0038993 4.2873889 3.0471007 2.7992955 * HYDROGEN 1 HYDROGEN 4.7959715 2 OXYGEN 3.3826148 3 CARBON 2.3663527 * 4 CARBON 1.0542680 * 5 CARBON 3.0038993 6 OXYGEN 4.2873889 7 HYDROGEN 3.0471007 8 HYDROGEN 2.7992955 * 9 HYDROGEN 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.20 , TOTAL = 9040.2 SECONDS ( 150.7 MIN) WALL CLOCK TIME: STEP = 0.21 , TOTAL = 17166.3 SECONDS ( 286.1 MIN) CPU UTILIZATION: STEP = 95.74%, TOTAL = 52.66% CONDITION NUMBER OF OVERLAP MATRIX IS: 3.22008761E+00 ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.50 , TOTAL = 9040.7 SECONDS ( 150.7 MIN) WALL CLOCK TIME: STEP = 0.49 , TOTAL = 17166.8 SECONDS ( 286.1 MIN) CPU UTILIZATION: STEP = 101.04%, TOTAL = 52.66% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.188785861 -265.188785861 0.008925 2.428E-04 1 0.0000 2 -265.189455640 -0.000669779 0.004587 1.722E-04 1 0.0000 3 -265.189580593 -0.000124952 0.001496 5.033E-05 1 0.0000 4 -265.189594518 -0.000013926 0.000736 5.147E-05 1 0.0000 5 -265.189598787 -0.000004268 0.000165 2.003E-05 1 0.0000 6 -265.189599226 -0.000000440 0.000101 1.760E-05 1 0.0000 7 -265.189599364 -0.000000137 0.000057 1.541E-05 1 0.0000 8 -265.189599423 -0.000000060 0.000030 7.476E-06 1 0.0000 9 -265.189599445 -0.000000022 0.000023 1.385E-06 1 0.0000 10 -265.189599451 -0.000000006 0.000010 7.861E-08 1 0.0000 11 -265.189599452 -0.000000001 0.000003 1.213E-09 1 0.0000 12 -265.189599452 0.000000000 0.000001 3.276E-10 1 0.0000 13 -265.189599452 0.000000000 0.000000 9.825E-11 1 0.0000 14 -265.189599452 0.000000000 0.000000 2.971E-11 1 0.0000 15 -265.189599452 0.000000000 0.000000 8.688E-12 1 0.0000 16 -265.189599452 0.000000000 0.000000 2.876E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1895994522 AFTER 16 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 16.33 , TOTAL = 9057.0 SECONDS ( 151.0 MIN) WALL CLOCK TIME: STEP = 30.78 , TOTAL = 17197.6 SECONDS ( 286.6 MIN) CPU UTILIZATION: STEP = 53.05%, TOTAL = 52.66% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.15 , TOTAL = 9057.2 SECONDS ( 151.0 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 17197.9 SECONDS ( 286.6 MIN) CPU UTILIZATION: STEP = 52.18%, TOTAL = 52.66% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.17 , TOTAL = 9057.4 SECONDS ( 151.0 MIN) WALL CLOCK TIME: STEP = 0.32 , TOTAL = 17198.2 SECONDS ( 286.6 MIN) CPU UTILIZATION: STEP = 53.27%, TOTAL = 52.66% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.189666114 -265.189666114 0.000054 1.795E-08 1 0.0000 2 -265.189666136 -0.000000021 0.000025 3.182E-09 1 0.0000 3 -265.189666140 -0.000000004 0.000006 1.423E-09 1 0.0000 4 -265.189666140 -0.000000001 0.000003 4.713E-10 1 0.0000 5 -265.189666140 0.000000000 0.000001 1.251E-10 1 0.0000 6 -265.189666140 0.000000000 0.000000 1.436E-10 1 0.0000 7 -265.189666140 0.000000000 0.000000 8.043E-11 1 0.0000 8 -265.189666140 0.000000000 0.000000 6.203E-11 1 0.0000 9 -265.189666140 0.000000000 0.000000 2.901E-11 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1896661403 AFTER 9 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 8.93 , TOTAL = 9066.3 SECONDS ( 151.1 MIN) WALL CLOCK TIME: STEP = 19.16 , TOTAL = 17217.4 SECONDS ( 287.0 MIN) CPU UTILIZATION: STEP = 46.60%, TOTAL = 52.66% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.15 , TOTAL = 9066.4 SECONDS ( 151.1 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 17217.7 SECONDS ( 287.0 MIN) CPU UTILIZATION: STEP = 52.18%, TOTAL = 52.66% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.16 , TOTAL = 9066.6 SECONDS ( 151.1 MIN) WALL CLOCK TIME: STEP = 0.30 , TOTAL = 17218.0 SECONDS ( 287.0 MIN) CPU UTILIZATION: STEP = 53.14%, TOTAL = 52.66% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.189732755 -265.189732755 0.000053 1.791E-08 1 0.0000 2 -265.189732776 -0.000000021 0.000025 3.180E-09 1 0.0000 3 -265.189732780 -0.000000004 0.000006 1.463E-09 1 0.0000 4 -265.189732781 -0.000000001 0.000003 5.034E-10 1 0.0000 5 -265.189732781 0.000000000 0.000001 1.382E-10 1 0.0000 6 -265.189732781 0.000000000 0.000000 1.636E-10 1 0.0000 7 -265.189732781 0.000000000 0.000000 9.251E-11 1 0.0000 8 -265.189732781 0.000000000 0.000000 7.308E-11 1 0.0000 9 -265.189732781 0.000000000 0.000000 3.098E-11 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1897327808 AFTER 9 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 9.11 , TOTAL = 9075.7 SECONDS ( 151.3 MIN) WALL CLOCK TIME: STEP = 19.39 , TOTAL = 17237.4 SECONDS ( 287.3 MIN) CPU UTILIZATION: STEP = 46.97%, TOTAL = 52.65% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.15 , TOTAL = 9075.9 SECONDS ( 151.3 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 17237.6 SECONDS ( 287.3 MIN) CPU UTILIZATION: STEP = 51.98%, TOTAL = 52.65% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.15 , TOTAL = 9076.0 SECONDS ( 151.3 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 17237.9 SECONDS ( 287.3 MIN) CPU UTILIZATION: STEP = 52.07%, TOTAL = 52.65% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.189541797 -265.189541797 0.000083 4.164E-08 1 0.0000 2 -265.189541850 -0.000000053 0.000040 8.387E-09 1 0.0000 3 -265.189541861 -0.000000010 0.000011 4.200E-09 1 0.0000 4 -265.189541862 -0.000000001 0.000006 1.281E-09 1 0.0000 5 -265.189541863 0.000000000 0.000002 3.784E-10 1 0.0000 6 -265.189541863 0.000000000 0.000000 4.542E-10 1 0.0000 7 -265.189541863 0.000000000 0.000000 2.407E-10 1 0.0000 8 -265.189541863 0.000000000 0.000000 2.090E-10 1 0.0000 9 -265.189541863 0.000000000 0.000000 7.879E-11 1 0.0000 10 -265.189541863 0.000000000 0.000000 1.238E-11 1 0.0000 11 -265.189541863 0.000000000 0.000000 5.643E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1895418627 AFTER 11 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 11.56 , TOTAL = 9087.6 SECONDS ( 151.5 MIN) WALL CLOCK TIME: STEP = 22.33 , TOTAL = 17260.3 SECONDS ( 287.7 MIN) CPU UTILIZATION: STEP = 51.76%, TOTAL = 52.65% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.12 , TOTAL = 9087.7 SECONDS ( 151.5 MIN) WALL CLOCK TIME: STEP = 0.35 , TOTAL = 17260.6 SECONDS ( 287.7 MIN) CPU UTILIZATION: STEP = 34.44%, TOTAL = 52.65% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.12 , TOTAL = 9087.8 SECONDS ( 151.5 MIN) WALL CLOCK TIME: STEP = 0.34 , TOTAL = 17260.9 SECONDS ( 287.7 MIN) CPU UTILIZATION: STEP = 35.71%, TOTAL = 52.65% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.189484193 -265.189484193 0.000027 5.761E-09 1 0.0000 2 -265.189484198 -0.000000005 0.000010 8.653E-10 1 0.0000 3 -265.189484199 -0.000000001 0.000002 2.706E-10 1 0.0000 4 -265.189484199 0.000000000 0.000001 6.361E-11 1 0.0000 5 -265.189484199 0.000000000 0.000001 9.540E-12 1 0.0000 6 -265.189484199 0.000000000 0.000000 7.711E-12 1 0.0000 7 -265.189484199 0.000000000 0.000000 4.860E-12 1 0.0000 8 -265.189484199 0.000000000 0.000000 1.646E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1894841993 AFTER 8 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 7.78 , TOTAL = 9095.6 SECONDS ( 151.6 MIN) WALL CLOCK TIME: STEP = 15.75 , TOTAL = 17276.7 SECONDS ( 287.9 MIN) CPU UTILIZATION: STEP = 49.41%, TOTAL = 52.65% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.15 , TOTAL = 9095.8 SECONDS ( 151.6 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 17277.0 SECONDS ( 287.9 MIN) CPU UTILIZATION: STEP = 51.61%, TOTAL = 52.65% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.15 , TOTAL = 9095.9 SECONDS ( 151.6 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 17277.3 SECONDS ( 288.0 MIN) CPU UTILIZATION: STEP = 52.07%, TOTAL = 52.65% Norm(a2) = 0.1935953131 Norm(b2) = 0.2058732125 Norm(a1) = 0.1827453435 Norm(b1) = 0.1987793019 Alpha(a2,b2) = 0.3355895284 Alpha(a1,b1) = 0.2990447696 Alpha(a1,a2) = 0.9936872871 Alpha(b1,b2) = 0.9964684719 Alpha(a1,b2) = 0.2873382367 Alpha(a2,b1) = 0.3390014602 Lambda 1 = 0.1818812965 Lambda 2 = 0.7451701855 Lambda sc = 0.0000000000 Lambda = 0.1818812965 DELTA ENERGY IS 0.012212460751 NSERCH=148 ENERGY= -265.2702213 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 HYDROGEN 1.0 0.0084281 -0.0027711 0.0000000 2 OXYGEN 8.0 0.0668349 0.1069365 0.0000000 3 CARBON 6.0 -0.0631326 0.0124686 0.0000000 4 CARBON 6.0 0.0277834 -0.0186806 0.0000000 5 CARBON 6.0 -0.0084752 -0.0597473 0.0000000 6 OXYGEN 8.0 0.0168993 -0.0486001 0.0000000 7 HYDROGEN 1.0 0.0011853 -0.0133165 0.0000000 8 HYDROGEN 1.0 -0.0288270 0.0169074 0.0000000 9 HYDROGEN 1.0 -0.0206962 0.0068031 0.0000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 SYM.CRD. 2.1896536 0.0034655 2 SYM.CRD. -0.3102703 -0.0215331 3 SYM.CRD. 0.1472509 -0.0261165 4 SYM.CRD. -0.4058006 0.1309599 5 SYM.CRD. -3.3747671 -0.0057796 6 SYM.CRD. -1.4957132 0.0856393 7 SYM.CRD. 0.0000000 0.0000000 8 SYM.CRD. 0.0000000 0.0000000 9 SYM.CRD. -0.6212814 -0.0864009 10 SYM.CRD. 0.2785304 -0.0128937 11 SYM.CRD. 0.0000000 0.0000000 12 SYM.CRD. -0.7122146 0.0355147 13 SYM.CRD. -0.0371068 0.0418425 14 SYM.CRD. 0.2514274 0.0107785 15 SYM.CRD. -0.0800086 0.0187587 16 SYM.CRD. -0.1773073 -0.0459810 17 SYM.CRD. 0.0680563 0.0173540 18 SYM.CRD. 0.0000000 0.0000000 19 SYM.CRD. 0.7489499 0.0018826 20 SYM.CRD. 0.0000000 0.0000000 21 SYM.CRD. 0.0000000 0.0000000 MAXIMUM GRADIENT = 0.1309599 RMS GRADIENT = 0.0432084 HESSIAN UPDATED USING THE BFGS FORMULA RADIUS OF STEP TAKEN= 0.09295 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00039155 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000008 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 5 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 6 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 7 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 8 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 9 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.01344609 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.26466977 TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.17 , TOTAL = 9096.1 SECONDS ( 151.6 MIN) WALL CLOCK TIME: STEP = 0.35 , TOTAL = 17277.6 SECONDS ( 288.0 MIN) CPU UTILIZATION: STEP = 48.35%, TOTAL = 52.65% NSERCH= 149 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -1.4574196168 0.6914207978 0.0000000000 OXYGEN 8.0 0.1966809581 -0.4970248232 0.0000000000 CARBON 6.0 0.8782218892 -1.6815136978 0.0000000000 CARBON 6.0 0.2724467066 -2.8696078496 0.0000000000 CARBON 6.0 -1.2002319103 -1.1518037772 0.0000000000 OXYGEN 8.0 -1.9767773395 -0.1081528856 0.0000000000 HYDROGEN 1.0 1.9500773337 -1.5140412668 0.0000000000 HYDROGEN 1.0 -1.9219819585 -1.9460252120 0.0000000000 HYDROGEN 1.0 0.0059452481 -3.8879770663 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -1.4574196168 0.6914207978 0.0000000000 OXYGEN 8.0 0.1966809581 -0.4970248232 0.0000000000 CARBON 6.0 0.8782218892 -1.6815136978 0.0000000000 CARBON 6.0 0.2724467066 -2.8696078496 0.0000000000 CARBON 6.0 -1.2002319103 -1.1518037772 0.0000000000 OXYGEN 8.0 -1.9767773395 -0.1081528856 0.0000000000 HYDROGEN 1.0 1.9500773337 -1.5140412668 0.0000000000 HYDROGEN 1.0 -1.9219819585 -1.9460252120 0.0000000000 HYDROGEN 1.0 0.0059452481 -3.8879770663 0.0000000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 1 2 3.8489463 2.0367748 2 STRETCH 1 6 1.8017430 0.9534414 3 STRETCH 2 3 2.5824417 1.3665694 4 STRETCH 3 4 2.5201686 1.3336159 5 STRETCH 3 7 2.0500880 1.0848599 6 STRETCH 4 5 4.2758086 2.2626606 7 STRETCH 4 9 1.9892442 1.0526628 8 STRETCH 5 6 2.4582640 1.3008574 9 STRETCH 5 8 2.0280122 1.0731779 10 BEND 1 2 3 2.7159466 155.6122747 11 BEND 1 6 5 1.9258459 110.3428401 12 BEND 2 1 6 1.5238262 87.3088086 13 BEND 2 3 4 2.1479532 123.0686528 14 BEND 2 3 7 1.9379301 111.0352158 15 BEND 3 4 5 1.1802321 67.6223164 16 BEND 3 4 9 2.9260336 167.6493779 17 BEND 4 3 7 2.1973020 125.8961314 18 BEND 4 5 6 3.0725668 176.0451073 19 BEND 4 5 8 1.4463479 82.8696292 20 BEND 5 4 9 2.1769196 124.7283057 21 BEND 6 5 8 1.7642707 101.0852634 22 TORSION 1 2 3 4 0.0000000 0.0000000 23 TORSION 1 6 5 4 0.0000000 0.0000000 24 TORSION 2 1 6 5 0.0000000 0.0000000 25 TORSION 2 3 4 5 0.0000000 0.0000000 26 TORSION 3 2 1 6 0.0000000 0.0000000 27 TORSION 3 4 5 6 0.0000000 0.0000000 28 TORSION 7 3 4 9 0.0000000 0.0000000 29 TORSION 8 5 4 9 0.0000000 0.0000009 30 PLA.BEND 1 2 3 7 0.0000000 0.0000000 31 PLA.BEND 1 6 5 8 0.0000000 0.0000000 32 PLA.BEND 2 3 4 9 0.0000000 0.0000000 33 PLA.BEND 3 4 5 8 0.0000000 0.0000000 34 PLA.BEND 5 4 3 7 0.0000000 0.0000000 35 PLA.BEND 6 5 4 9 0.0000000 0.0000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ HYDROGEN OXYGEN CARBON CARBON 1 HYDROGEN 0.0000000 2.0367748 * 3.3295704 3.9589598 2 OXYGEN 2.0367748 * 0.0000000 1.3665694 * 2.3737925 * 3 CARBON 3.3295704 1.3665694 * 0.0000000 1.3336159 * 4 CARBON 3.9589598 2.3737925 * 1.3336159 * 0.0000000 5 CARBON 1.8610810 * 1.5427576 * 2.1448923 * 2.2626606 * 6 OXYGEN 0.9534414 * 2.2079725 * 3.2598290 3.5615506 7 HYDROGEN 4.0589529 2.0269981 * 1.0848599 * 2.1568508 * 8 HYDROGEN 2.6780477 * 2.5667752 * 2.8126692 * 2.3808658 * 9 HYDROGEN 4.8075276 3.3963123 2.3726245 * 1.0526628 * CARBON OXYGEN HYDROGEN HYDROGEN 1 HYDROGEN 1.8610810 * 0.9534414 * 4.0589529 2.6780477 * 2 OXYGEN 1.5427576 * 2.2079725 * 2.0269981 * 2.5667752 * 3 CARBON 2.1448923 * 3.2598290 1.0848599 * 2.8126692 * 4 CARBON 2.2626606 * 3.5615506 2.1568508 * 2.3808658 * 5 CARBON 0.0000000 1.3008574 * 3.1710667 1.0731779 * 6 OXYGEN 1.3008574 * 0.0000000 4.1709363 1.8386890 * 7 HYDROGEN 3.1710667 4.1709363 0.0000000 3.8960818 8 HYDROGEN 1.0731779 * 1.8386890 * 3.8960818 0.0000000 9 HYDROGEN 2.9902354 * 4.2682853 3.0684232 2.7364357 * HYDROGEN 1 HYDROGEN 4.8075276 2 OXYGEN 3.3963123 3 CARBON 2.3726245 * 4 CARBON 1.0526628 * 5 CARBON 2.9902354 * 6 OXYGEN 4.2682853 7 HYDROGEN 3.0684232 8 HYDROGEN 2.7364357 * 9 HYDROGEN 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.11 , TOTAL = 9096.2 SECONDS ( 151.6 MIN) WALL CLOCK TIME: STEP = 0.21 , TOTAL = 17277.8 SECONDS ( 288.0 MIN) CPU UTILIZATION: STEP = 52.78%, TOTAL = 52.65% CONDITION NUMBER OF OVERLAP MATRIX IS: 3.21660915E+00 ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.26 , TOTAL = 9096.4 SECONDS ( 151.6 MIN) WALL CLOCK TIME: STEP = 0.52 , TOTAL = 17278.4 SECONDS ( 288.0 MIN) CPU UTILIZATION: STEP = 49.82%, TOTAL = 52.65% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.188932869 -265.188932869 0.011253 3.087E-04 1 0.0000 2 -265.189838033 -0.000905164 0.004751 1.910E-04 1 0.0000 3 -265.189987154 -0.000149122 0.001651 5.343E-05 1 0.0000 4 -265.190001649 -0.000014495 0.000738 5.769E-05 1 0.0000 5 -265.190006014 -0.000004364 0.000143 2.088E-05 1 0.0000 6 -265.190006446 -0.000000432 0.000082 2.397E-05 1 0.0000 7 -265.190006589 -0.000000144 0.000053 2.124E-05 1 0.0000 8 -265.190006652 -0.000000063 0.000032 8.641E-06 1 0.0000 9 -265.190006676 -0.000000024 0.000029 1.040E-06 1 0.0000 10 -265.190006683 -0.000000006 0.000010 2.322E-08 1 0.0000 11 -265.190006684 -0.000000001 0.000003 1.552E-09 1 0.0000 12 -265.190006684 0.000000000 0.000001 5.453E-10 1 0.0000 13 -265.190006684 0.000000000 0.000000 1.136E-10 1 0.0000 14 -265.190006684 0.000000000 0.000000 2.724E-11 1 0.0000 15 -265.190006684 0.000000000 0.000000 8.503E-12 1 0.0000 16 -265.190006684 0.000000000 0.000000 2.755E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1900066839 AFTER 16 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 16.88 , TOTAL = 9113.3 SECONDS ( 151.9 MIN) WALL CLOCK TIME: STEP = 32.36 , TOTAL = 17310.7 SECONDS ( 288.5 MIN) CPU UTILIZATION: STEP = 52.17%, TOTAL = 52.65% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.15 , TOTAL = 9113.5 SECONDS ( 151.9 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 17311.0 SECONDS ( 288.5 MIN) CPU UTILIZATION: STEP = 51.96%, TOTAL = 52.65% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.17 , TOTAL = 9113.6 SECONDS ( 151.9 MIN) WALL CLOCK TIME: STEP = 0.32 , TOTAL = 17311.3 SECONDS ( 288.5 MIN) CPU UTILIZATION: STEP = 53.28%, TOTAL = 52.65% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.190074504 -265.190074504 0.000050 1.707E-08 1 0.0000 2 -265.190074525 -0.000000021 0.000024 3.001E-09 1 0.0000 3 -265.190074529 -0.000000004 0.000006 1.292E-09 1 0.0000 4 -265.190074530 0.000000000 0.000003 4.033E-10 1 0.0000 5 -265.190074530 0.000000000 0.000001 1.070E-10 1 0.0000 6 -265.190074530 0.000000000 0.000000 1.269E-10 1 0.0000 7 -265.190074530 0.000000000 0.000000 6.051E-11 1 0.0000 8 -265.190074530 0.000000000 0.000000 4.938E-11 1 0.0000 9 -265.190074530 0.000000000 0.000000 2.470E-11 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1900745297 AFTER 9 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 8.36 , TOTAL = 9122.0 SECONDS ( 152.0 MIN) WALL CLOCK TIME: STEP = 18.01 , TOTAL = 17329.3 SECONDS ( 288.8 MIN) CPU UTILIZATION: STEP = 46.43%, TOTAL = 52.64% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.14 , TOTAL = 9122.1 SECONDS ( 152.0 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 17329.6 SECONDS ( 288.8 MIN) CPU UTILIZATION: STEP = 48.67%, TOTAL = 52.64% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.17 , TOTAL = 9122.3 SECONDS ( 152.0 MIN) WALL CLOCK TIME: STEP = 0.30 , TOTAL = 17329.9 SECONDS ( 288.8 MIN) CPU UTILIZATION: STEP = 57.03%, TOTAL = 52.64% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.190142299 -265.190142299 0.000050 1.703E-08 1 0.0000 2 -265.190142320 -0.000000021 0.000024 2.997E-09 1 0.0000 3 -265.190142324 -0.000000004 0.000006 1.325E-09 1 0.0000 4 -265.190142324 0.000000000 0.000003 4.307E-10 1 0.0000 5 -265.190142324 0.000000000 0.000001 1.189E-10 1 0.0000 6 -265.190142324 0.000000000 0.000000 1.456E-10 1 0.0000 7 -265.190142324 0.000000000 0.000000 7.051E-11 1 0.0000 8 -265.190142324 0.000000000 0.000000 5.935E-11 1 0.0000 9 -265.190142324 0.000000000 0.000000 2.710E-11 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1901423242 AFTER 9 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 9.78 , TOTAL = 9132.1 SECONDS ( 152.2 MIN) WALL CLOCK TIME: STEP = 17.97 , TOTAL = 17347.9 SECONDS ( 289.1 MIN) CPU UTILIZATION: STEP = 54.44%, TOTAL = 52.64% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.14 , TOTAL = 9132.2 SECONDS ( 152.2 MIN) WALL CLOCK TIME: STEP = 0.28 , TOTAL = 17348.2 SECONDS ( 289.1 MIN) CPU UTILIZATION: STEP = 49.19%, TOTAL = 52.64% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.19 , TOTAL = 9132.4 SECONDS ( 152.2 MIN) WALL CLOCK TIME: STEP = 0.37 , TOTAL = 17348.5 SECONDS ( 289.1 MIN) CPU UTILIZATION: STEP = 50.79%, TOTAL = 52.64% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.189949846 -265.189949846 0.000080 3.942E-08 1 0.0000 2 -265.189949897 -0.000000051 0.000039 7.868E-09 1 0.0000 3 -265.189949907 -0.000000010 0.000011 3.776E-09 1 0.0000 4 -265.189949908 -0.000000001 0.000005 1.099E-09 1 0.0000 5 -265.189949908 0.000000000 0.000002 3.266E-10 1 0.0000 6 -265.189949908 0.000000000 0.000000 3.966E-10 1 0.0000 7 -265.189949908 0.000000000 0.000000 1.808E-10 1 0.0000 8 -265.189949908 0.000000000 0.000000 1.667E-10 1 0.0000 9 -265.189949908 0.000000000 0.000000 7.043E-11 1 0.0000 10 -265.189949908 0.000000000 0.000000 1.554E-11 1 0.0000 11 -265.189949908 0.000000000 0.000000 6.320E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1899499083 AFTER 11 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 10.83 , TOTAL = 9143.3 SECONDS ( 152.4 MIN) WALL CLOCK TIME: STEP = 22.06 , TOTAL = 17370.6 SECONDS ( 289.5 MIN) CPU UTILIZATION: STEP = 49.10%, TOTAL = 52.64% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.29 , TOTAL = 9143.5 SECONDS ( 152.4 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 17370.9 SECONDS ( 289.5 MIN) CPU UTILIZATION: STEP = 100.83%, TOTAL = 52.64% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.32 , TOTAL = 9143.9 SECONDS ( 152.4 MIN) WALL CLOCK TIME: STEP = 0.31 , TOTAL = 17371.2 SECONDS ( 289.5 MIN) CPU UTILIZATION: STEP = 103.54%, TOTAL = 52.64% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.189893054 -265.189893054 0.000028 5.648E-09 1 0.0000 2 -265.189893059 -0.000000005 0.000010 8.655E-10 1 0.0000 3 -265.189893060 -0.000000001 0.000002 2.717E-10 1 0.0000 4 -265.189893060 0.000000000 0.000001 6.064E-11 1 0.0000 5 -265.189893060 0.000000000 0.000001 7.580E-12 1 0.0000 6 -265.189893060 0.000000000 0.000000 7.410E-12 1 0.0000 7 -265.189893060 0.000000000 0.000000 3.882E-12 1 0.0000 8 -265.189893060 0.000000000 0.000000 1.350E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1898930600 AFTER 8 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 8.36 , TOTAL = 9152.2 SECONDS ( 152.5 MIN) WALL CLOCK TIME: STEP = 16.66 , TOTAL = 17387.9 SECONDS ( 289.8 MIN) CPU UTILIZATION: STEP = 50.18%, TOTAL = 52.64% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.28 , TOTAL = 9152.5 SECONDS ( 152.5 MIN) WALL CLOCK TIME: STEP = 0.28 , TOTAL = 17388.1 SECONDS ( 289.8 MIN) CPU UTILIZATION: STEP = 100.86%, TOTAL = 52.64% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.33 , TOTAL = 9152.8 SECONDS ( 152.5 MIN) WALL CLOCK TIME: STEP = 0.32 , TOTAL = 17388.4 SECONDS ( 289.8 MIN) CPU UTILIZATION: STEP = 103.08%, TOTAL = 52.64% Norm(a2) = 0.2064333711 Norm(b2) = 0.2138555414 Norm(a1) = 0.1935953131 Norm(b1) = 0.2058732125 Alpha(a2,b2) = 0.3791083861 Alpha(a1,b1) = 0.3355895284 Alpha(a1,a2) = 0.9933466038 Alpha(b1,b2) = 0.9957608364 Alpha(a1,b2) = 0.3315099107 Alpha(a2,b1) = 0.3739438519 Lambda 1 = 0.2402341823 Lambda 2 = 0.7276678472 Lambda sc = 0.0000000000 Lambda = 0.2402341823 DELTA ENERGY IS 0.014842817466 NSERCH=149 ENERGY= -265.2695147 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 HYDROGEN 1.0 0.0081139 -0.0006352 0.0000000 2 OXYGEN 8.0 0.0663413 0.1235387 0.0000000 3 CARBON 6.0 -0.0629857 0.0084445 0.0000000 4 CARBON 6.0 0.0134168 -0.0194043 0.0000000 5 CARBON 6.0 -0.0010256 -0.0723248 0.0000000 6 OXYGEN 8.0 0.0213781 -0.0520569 0.0000000 7 HYDROGEN 1.0 0.0017701 -0.0116798 0.0000000 8 HYDROGEN 1.0 -0.0293464 0.0168134 0.0000000 9 HYDROGEN 1.0 -0.0176624 0.0073043 0.0000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 SYM.CRD. 2.1794771 0.0017567 2 SYM.CRD. -0.3367292 -0.0281081 3 SYM.CRD. 0.1343928 -0.0369031 4 SYM.CRD. -0.4170317 0.1414953 5 SYM.CRD. -3.3881363 -0.0093445 6 SYM.CRD. -1.5003687 0.0926471 7 SYM.CRD. 0.0000000 0.0000000 8 SYM.CRD. 0.0000000 0.0000000 9 SYM.CRD. -0.6286931 -0.0896386 10 SYM.CRD. 0.2963670 -0.0085819 11 SYM.CRD. 0.0000000 0.0000000 12 SYM.CRD. -0.7238716 0.0458520 13 SYM.CRD. -0.0376976 0.0494195 14 SYM.CRD. 0.2656798 0.0166192 15 SYM.CRD. -0.0816297 0.0182289 16 SYM.CRD. -0.1904368 -0.0536440 17 SYM.CRD. 0.0690647 0.0132618 18 SYM.CRD. 0.0000000 0.0000000 19 SYM.CRD. 0.7642956 -0.0053149 20 SYM.CRD. 0.0000000 0.0000000 21 SYM.CRD. 0.0000000 0.0000000 MAXIMUM GRADIENT = 0.1414953 RMS GRADIENT = 0.0474042 HESSIAN UPDATED USING THE BFGS FORMULA RADIUS OF STEP TAKEN= 0.04164 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00009048 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000007 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00386026 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.17926619 TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.13 , TOTAL = 9153.0 SECONDS ( 152.5 MIN) WALL CLOCK TIME: STEP = 0.13 , TOTAL = 17388.6 SECONDS ( 289.8 MIN) CPU UTILIZATION: STEP = 102.05%, TOTAL = 52.64% NSERCH= 150 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -1.4533536693 0.6919260690 0.0000000000 OXYGEN 8.0 0.2007735818 -0.5018280692 0.0000000000 CARBON 6.0 0.8837836166 -1.6807661078 0.0000000000 CARBON 6.0 0.2752294427 -2.8660904973 0.0000000000 CARBON 6.0 -1.2114047478 -1.1553382480 0.0000000000 OXYGEN 8.0 -1.9789298816 -0.1037490157 0.0000000000 HYDROGEN 1.0 1.9556982391 -1.5216673491 0.0000000000 HYDROGEN 1.0 -1.9478704471 -1.9396275186 0.0000000000 HYDROGEN 1.0 0.0250333536 -3.8896131596 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -1.4533536693 0.6919260690 0.0000000000 OXYGEN 8.0 0.2007735818 -0.5018280692 0.0000000000 CARBON 6.0 0.8837836166 -1.6807661078 0.0000000000 CARBON 6.0 0.2752294427 -2.8660904973 0.0000000000 CARBON 6.0 -1.2114047478 -1.1553382480 0.0000000000 OXYGEN 8.0 -1.9789298816 -0.1037490157 0.0000000000 HYDROGEN 1.0 1.9556982391 -1.5216673491 0.0000000000 HYDROGEN 1.0 -1.9478704471 -1.9396275186 0.0000000000 HYDROGEN 1.0 0.0250333536 -3.8896131596 0.0000000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 1 2 3.8548492 2.0398985 2 STRETCH 1 6 1.8020192 0.9535875 3 STRETCH 2 3 2.5747457 1.3624968 4 STRETCH 3 4 2.5179009 1.3324159 5 STRETCH 3 7 2.0478156 1.0836574 6 STRETCH 4 5 4.2829523 2.2664409 7 STRETCH 4 9 1.9911263 1.0536587 8 STRETCH 5 6 2.4602278 1.3018966 9 STRETCH 5 8 2.0330952 1.0758677 10 BEND 1 2 3 2.7210187 155.9028889 11 BEND 1 6 5 1.9273487 110.4289474 12 BEND 2 1 6 1.5294162 87.6290953 13 BEND 2 3 4 2.1421845 122.7381288 14 BEND 2 3 7 1.9485396 111.6430955 15 BEND 3 4 5 1.1897343 68.1667539 16 BEND 3 4 9 2.9070215 166.5600616 17 BEND 4 3 7 2.1924612 125.6187757 18 BEND 4 5 6 3.0566682 175.1341858 19 BEND 4 5 8 1.4693797 84.1892580 20 BEND 5 4 9 2.1864295 125.2731845 21 BEND 6 5 8 1.7571374 100.6765562 22 TORSION 1 2 3 4 0.0000000 0.0000000 23 TORSION 1 6 5 4 0.0000000 0.0000000 24 TORSION 2 1 6 5 0.0000000 0.0000000 25 TORSION 2 3 4 5 0.0000000 0.0000000 26 TORSION 3 2 1 6 0.0000000 0.0000000 27 TORSION 3 4 5 6 0.0000000 0.0000000 28 TORSION 7 3 4 9 0.0000000 0.0000000 29 TORSION 8 5 4 9 0.0000000 0.0000000 30 PLA.BEND 1 2 3 7 0.0000000 0.0000000 31 PLA.BEND 1 6 5 8 0.0000000 0.0000000 32 PLA.BEND 2 3 4 9 0.0000000 0.0000000 33 PLA.BEND 3 4 5 8 0.0000000 0.0000000 34 PLA.BEND 5 4 3 7 0.0000000 0.0000000 35 PLA.BEND 6 5 4 9 0.0000000 0.0000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ HYDROGEN OXYGEN CARBON CARBON 1 HYDROGEN 0.0000000 2.0398985 * 3.3304472 3.9556898 2 OXYGEN 2.0398985 * 0.0000000 1.3624968 * 2.3654345 * 3 CARBON 3.3304472 1.3624968 * 0.0000000 1.3324159 * 4 CARBON 3.9556898 2.3654345 * 1.3324159 * 0.0000000 5 CARBON 1.8630418 * 1.5560601 * 2.1600668 * 2.2664409 * 6 OXYGEN 0.9535875 * 2.2157559 * 3.2683500 3.5653562 7 HYDROGEN 4.0646809 2.0297371 * 1.0836574 * 2.1520802 * 8 HYDROGEN 2.6776148 * 2.5853314 * 2.8434616 * 2.4084241 * 9 HYDROGEN 4.8141593 3.3923403 2.3699066 * 1.0536587 * CARBON OXYGEN HYDROGEN HYDROGEN 1 HYDROGEN 1.8630418 * 0.9535875 * 4.0646809 2.6776148 * 2 OXYGEN 1.5560601 * 2.2157559 * 2.0297371 * 2.5853314 * 3 CARBON 2.1600668 * 3.2683500 1.0836574 * 2.8434616 * 4 CARBON 2.2664409 * 3.5653562 2.1520802 * 2.4084241 * 5 CARBON 0.0000000 1.3018966 * 3.1882187 1.0758677 * 6 OXYGEN 1.3018966 * 0.0000000 4.1823188 1.8361412 * 7 HYDROGEN 3.1882187 4.1823188 0.0000000 3.9258807 8 HYDROGEN 1.0758677 * 1.8361412 * 3.9258807 0.0000000 9 HYDROGEN 3.0008396 4.2835308 3.0552634 2.7739491 * HYDROGEN 1 HYDROGEN 4.8141593 2 OXYGEN 3.3923403 3 CARBON 2.3699066 * 4 CARBON 1.0536587 * 5 CARBON 3.0008396 6 OXYGEN 4.2835308 7 HYDROGEN 3.0552634 8 HYDROGEN 2.7739491 * 9 HYDROGEN 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.20 , TOTAL = 9153.2 SECONDS ( 152.6 MIN) WALL CLOCK TIME: STEP = 0.21 , TOTAL = 17388.8 SECONDS ( 289.8 MIN) CPU UTILIZATION: STEP = 95.86%, TOTAL = 52.64% CONDITION NUMBER OF OVERLAP MATRIX IS: 3.21503015E+00 ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.50 , TOTAL = 9153.7 SECONDS ( 152.6 MIN) WALL CLOCK TIME: STEP = 0.49 , TOTAL = 17389.3 SECONDS ( 289.8 MIN) CPU UTILIZATION: STEP = 101.25%, TOTAL = 52.64% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.189573238 -265.189573238 0.004524 7.750E-05 1 0.0000 2 -265.189784686 -0.000211447 0.002619 5.443E-05 1 0.0000 3 -265.189823304 -0.000038619 0.000717 1.515E-05 1 0.0000 4 -265.189827611 -0.000004307 0.000401 1.326E-05 1 0.0000 5 -265.189828849 -0.000001238 0.000080 7.661E-06 1 0.0000 6 -265.189829000 -0.000000151 0.000052 4.548E-06 1 0.0000 7 -265.189829045 -0.000000045 0.000027 6.922E-06 1 0.0000 8 -265.189829067 -0.000000023 0.000019 2.084E-06 1 0.0000 9 -265.189829074 -0.000000007 0.000014 6.532E-07 1 0.0000 10 -265.189829076 -0.000000002 0.000005 1.667E-08 1 0.0000 11 -265.189829077 0.000000000 0.000001 4.374E-10 1 0.0000 12 -265.189829077 0.000000000 0.000001 1.056E-10 1 0.0000 13 -265.189829077 0.000000000 0.000000 3.264E-11 1 0.0000 14 -265.189829077 0.000000000 0.000000 8.960E-12 1 0.0000 15 -265.189829077 0.000000000 0.000000 2.503E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1898290767 AFTER 15 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 15.51 , TOTAL = 9169.2 SECONDS ( 152.8 MIN) WALL CLOCK TIME: STEP = 29.84 , TOTAL = 17419.1 SECONDS ( 290.3 MIN) CPU UTILIZATION: STEP = 51.98%, TOTAL = 52.64% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.31 , TOTAL = 9169.5 SECONDS ( 152.8 MIN) WALL CLOCK TIME: STEP = 0.31 , TOTAL = 17419.4 SECONDS ( 290.3 MIN) CPU UTILIZATION: STEP = 98.83%, TOTAL = 52.64% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.30 , TOTAL = 9169.8 SECONDS ( 152.8 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 17419.7 SECONDS ( 290.3 MIN) CPU UTILIZATION: STEP = 104.50%, TOTAL = 52.64% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.189895993 -265.189895993 0.000051 1.742E-08 1 0.0000 2 -265.189896014 -0.000000021 0.000024 3.094E-09 1 0.0000 3 -265.189896018 -0.000000004 0.000006 1.386E-09 1 0.0000 4 -265.189896018 0.000000000 0.000003 4.468E-10 1 0.0000 5 -265.189896019 0.000000000 0.000001 1.176E-10 1 0.0000 6 -265.189896019 0.000000000 0.000000 1.364E-10 1 0.0000 7 -265.189896019 0.000000000 0.000000 6.682E-11 1 0.0000 8 -265.189896019 0.000000000 0.000000 5.275E-11 1 0.0000 9 -265.189896019 0.000000000 0.000000 2.476E-11 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1898960186 AFTER 9 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 8.14 , TOTAL = 9177.9 SECONDS ( 153.0 MIN) WALL CLOCK TIME: STEP = 18.38 , TOTAL = 17438.1 SECONDS ( 290.6 MIN) CPU UTILIZATION: STEP = 44.29%, TOTAL = 52.63% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.33 , TOTAL = 9178.3 SECONDS ( 153.0 MIN) WALL CLOCK TIME: STEP = 0.34 , TOTAL = 17438.4 SECONDS ( 290.6 MIN) CPU UTILIZATION: STEP = 97.43%, TOTAL = 52.63% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.35 , TOTAL = 9178.6 SECONDS ( 153.0 MIN) WALL CLOCK TIME: STEP = 0.34 , TOTAL = 17438.8 SECONDS ( 290.6 MIN) CPU UTILIZATION: STEP = 104.15%, TOTAL = 52.63% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.189962886 -265.189962886 0.000051 1.738E-08 1 0.0000 2 -265.189962907 -0.000000021 0.000024 3.084E-09 1 0.0000 3 -265.189962910 -0.000000004 0.000006 1.399E-09 1 0.0000 4 -265.189962911 0.000000000 0.000003 4.613E-10 1 0.0000 5 -265.189962911 0.000000000 0.000001 1.271E-10 1 0.0000 6 -265.189962911 0.000000000 0.000000 1.521E-10 1 0.0000 7 -265.189962911 0.000000000 0.000000 7.595E-11 1 0.0000 8 -265.189962911 0.000000000 0.000000 6.240E-11 1 0.0000 9 -265.189962911 0.000000000 0.000000 2.711E-11 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1899629111 AFTER 9 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 10.71 , TOTAL = 9189.3 SECONDS ( 153.2 MIN) WALL CLOCK TIME: STEP = 19.06 , TOTAL = 17457.8 SECONDS ( 291.0 MIN) CPU UTILIZATION: STEP = 56.18%, TOTAL = 52.64% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.18 , TOTAL = 9189.5 SECONDS ( 153.2 MIN) WALL CLOCK TIME: STEP = 0.36 , TOTAL = 17458.2 SECONDS ( 291.0 MIN) CPU UTILIZATION: STEP = 49.86%, TOTAL = 52.64% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.18 , TOTAL = 9189.7 SECONDS ( 153.2 MIN) WALL CLOCK TIME: STEP = 0.33 , TOTAL = 17458.5 SECONDS ( 291.0 MIN) CPU UTILIZATION: STEP = 55.38%, TOTAL = 52.64% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.189771698 -265.189771698 0.000081 4.042E-08 1 0.0000 2 -265.189771750 -0.000000052 0.000039 8.117E-09 1 0.0000 3 -265.189771760 -0.000000010 0.000011 3.994E-09 1 0.0000 4 -265.189771761 -0.000000001 0.000006 1.184E-09 1 0.0000 5 -265.189771762 0.000000000 0.000002 3.520E-10 1 0.0000 6 -265.189771762 0.000000000 0.000000 4.227E-10 1 0.0000 7 -265.189771762 0.000000000 0.000000 2.012E-10 1 0.0000 8 -265.189771762 0.000000000 0.000000 1.799E-10 1 0.0000 9 -265.189771762 0.000000000 0.000000 7.096E-11 1 0.0000 10 -265.189771762 0.000000000 0.000000 1.382E-11 1 0.0000 11 -265.189771762 0.000000000 0.000000 6.229E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1897717617 AFTER 11 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 12.20 , TOTAL = 9201.9 SECONDS ( 153.4 MIN) WALL CLOCK TIME: STEP = 22.45 , TOTAL = 17481.0 SECONDS ( 291.3 MIN) CPU UTILIZATION: STEP = 54.35%, TOTAL = 52.64% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.15 , TOTAL = 9202.0 SECONDS ( 153.4 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 17481.3 SECONDS ( 291.4 MIN) CPU UTILIZATION: STEP = 51.59%, TOTAL = 52.64% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.16 , TOTAL = 9202.2 SECONDS ( 153.4 MIN) WALL CLOCK TIME: STEP = 0.32 , TOTAL = 17481.6 SECONDS ( 291.4 MIN) CPU UTILIZATION: STEP = 50.00%, TOTAL = 52.64% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.189714367 -265.189714367 0.000027 5.670E-09 1 0.0000 2 -265.189714372 -0.000000005 0.000010 8.757E-10 1 0.0000 3 -265.189714373 -0.000000001 0.000002 2.777E-10 1 0.0000 4 -265.189714373 0.000000000 0.000001 6.301E-11 1 0.0000 5 -265.189714373 0.000000000 0.000001 7.995E-12 1 0.0000 6 -265.189714373 0.000000000 0.000000 7.412E-12 1 0.0000 7 -265.189714373 0.000000000 0.000000 3.741E-12 1 0.0000 8 -265.189714373 0.000000000 0.000000 1.275E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1897143729 AFTER 8 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 9.49 , TOTAL = 9211.7 SECONDS ( 153.5 MIN) WALL CLOCK TIME: STEP = 16.18 , TOTAL = 17497.8 SECONDS ( 291.6 MIN) CPU UTILIZATION: STEP = 58.66%, TOTAL = 52.64% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.27 , TOTAL = 9211.9 SECONDS ( 153.5 MIN) WALL CLOCK TIME: STEP = 0.28 , TOTAL = 17498.0 SECONDS ( 291.6 MIN) CPU UTILIZATION: STEP = 97.66%, TOTAL = 52.65% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.34 , TOTAL = 9212.3 SECONDS ( 153.5 MIN) WALL CLOCK TIME: STEP = 0.33 , TOTAL = 17498.4 SECONDS ( 291.6 MIN) CPU UTILIZATION: STEP = 103.01%, TOTAL = 52.65% Norm(a2) = 0.1986004706 Norm(b2) = 0.2102157913 Norm(a1) = 0.2064333711 Norm(b1) = 0.2138555414 Alpha(a2,b2) = 0.3697513400 Alpha(a1,b1) = 0.3791083861 Alpha(a1,a2) = 0.9984002174 Alpha(b1,b2) = 0.9990979964 Alpha(a1,b2) = 0.3906727076 Alpha(a2,b1) = 0.3561664131 Lambda 1 = 0.1979518069 Lambda 2 = 0.8026999546 Lambda sc = 0.0000000000 Lambda = 0.1979518069 DELTA ENERGY IS 0.012918076956 NSERCH=150 ENERGY= -265.2701018 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 HYDROGEN 1.0 0.0075105 -0.0008669 0.0000000 2 OXYGEN 8.0 0.0688197 0.1142548 0.0000000 3 CARBON 6.0 -0.0617194 0.0123661 0.0000000 4 CARBON 6.0 0.0214014 -0.0209971 0.0000000 5 CARBON 6.0 -0.0051041 -0.0679762 0.0000000 6 OXYGEN 8.0 0.0165536 -0.0476238 0.0000000 7 HYDROGEN 1.0 0.0011898 -0.0130366 0.0000000 8 HYDROGEN 1.0 -0.0292010 0.0168893 0.0000000 9 HYDROGEN 1.0 -0.0194504 0.0069903 0.0000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 SYM.CRD. 2.1849620 0.0034680 2 SYM.CRD. -0.3205110 -0.0243503 3 SYM.CRD. 0.1410257 -0.0294683 4 SYM.CRD. -0.4119681 0.1376203 5 SYM.CRD. -3.3898350 -0.0094102 6 SYM.CRD. -1.4973266 0.0871794 7 SYM.CRD. 0.0000000 0.0000000 8 SYM.CRD. 0.0000000 0.0000000 9 SYM.CRD. -0.6284410 -0.0901899 10 SYM.CRD. 0.2949102 -0.0112335 11 SYM.CRD. 0.0000000 0.0000000 12 SYM.CRD. -0.7251333 0.0397388 13 SYM.CRD. -0.0404198 0.0474499 14 SYM.CRD. 0.2667449 0.0146501 15 SYM.CRD. -0.0768882 0.0203458 16 SYM.CRD. -0.1843386 -0.0486813 17 SYM.CRD. 0.0697216 0.0164126 18 SYM.CRD. 0.0000000 0.0000000 19 SYM.CRD. 0.7581167 -0.0019391 20 SYM.CRD. 0.0000000 0.0000000 21 SYM.CRD. 0.0000000 0.0000000 MAXIMUM GRADIENT = 0.1376203 RMS GRADIENT = 0.0454942 HESSIAN UPDATED USING THE BFGS FORMULA RADIUS OF STEP TAKEN= 0.04555 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00010702 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00604859 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.27365119 TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.14 , TOTAL = 9212.4 SECONDS ( 153.5 MIN) WALL CLOCK TIME: STEP = 0.14 , TOTAL = 17498.5 SECONDS ( 291.6 MIN) CPU UTILIZATION: STEP = 102.84%, TOTAL = 52.65% NSERCH= 151 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -1.4656635223 0.6954555799 0.0000000000 OXYGEN 8.0 0.1987357560 -0.4960890683 0.0000000000 CARBON 6.0 0.8791434644 -1.6827822104 0.0000000000 CARBON 6.0 0.2726178312 -2.8708550710 0.0000000000 CARBON 6.0 -1.1997726089 -1.1508041825 0.0000000000 OXYGEN 8.0 -1.9795763728 -0.1079145216 0.0000000000 HYDROGEN 1.0 1.9509335441 -1.5175875734 0.0000000000 HYDROGEN 1.0 -1.9210495509 -1.9454343130 0.0000000000 HYDROGEN 1.0 0.0057326744 -3.8896381457 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -1.4656635223 0.6954555799 0.0000000000 OXYGEN 8.0 0.1987357560 -0.4960890683 0.0000000000 CARBON 6.0 0.8791434644 -1.6827822104 0.0000000000 CARBON 6.0 0.2726178312 -2.8708550710 0.0000000000 CARBON 6.0 -1.1997726089 -1.1508041825 0.0000000000 OXYGEN 8.0 -1.9795763728 -0.1079145216 0.0000000000 HYDROGEN 1.0 1.9509335441 -1.5175875734 0.0000000000 HYDROGEN 1.0 -1.9210495509 -1.9454343130 0.0000000000 HYDROGEN 1.0 0.0057326744 -3.8896381457 0.0000000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 1 2 3.8681743 2.0469498 2 STRETCH 1 6 1.8021982 0.9536823 3 STRETCH 2 3 2.5849872 1.3679164 4 STRETCH 3 4 2.5207772 1.3339380 5 STRETCH 3 7 2.0493059 1.0844461 6 STRETCH 4 5 4.2786788 2.2641795 7 STRETCH 4 9 1.9901844 1.0531603 8 STRETCH 5 6 2.4607924 1.3021954 9 STRETCH 5 8 2.0279828 1.0731624 10 BEND 1 2 3 2.7127187 155.4273312 11 BEND 1 6 5 1.9304459 110.6064004 12 BEND 2 1 6 1.5185759 87.0079924 13 BEND 2 3 4 2.1489664 123.1267079 14 BEND 2 3 7 1.9384743 111.0663986 15 BEND 3 4 5 1.1799980 67.6089062 16 BEND 3 4 9 2.9257782 167.6347405 17 BEND 4 3 7 2.1957445 125.8068935 18 BEND 4 5 6 3.0756657 176.2226620 19 BEND 4 5 8 1.4450230 82.7937191 20 BEND 5 4 9 2.1774091 124.7563533 21 BEND 6 5 8 1.7624966 100.9836189 22 TORSION 1 2 3 4 0.0000000 0.0000000 23 TORSION 1 6 5 4 0.0000000 0.0000000 24 TORSION 2 1 6 5 0.0000000 0.0000000 25 TORSION 2 3 4 5 0.0000000 0.0000000 26 TORSION 3 2 1 6 0.0000000 0.0000000 27 TORSION 3 4 5 6 0.0000000 0.0000000 28 TORSION 7 3 4 9 0.0000000 0.0000000 29 TORSION 8 5 4 9 0.0000000 0.0000000 30 PLA.BEND 1 2 3 7 0.0000000 0.0000000 31 PLA.BEND 1 6 5 8 0.0000000 0.0000000 32 PLA.BEND 2 3 4 9 0.0000000 0.0000000 33 PLA.BEND 3 4 5 8 0.0000000 0.0000000 34 PLA.BEND 5 4 3 7 0.0000000 0.0000000 35 PLA.BEND 6 5 4 9 0.0000000 0.0000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ HYDROGEN OXYGEN CARBON CARBON 1 HYDROGEN 0.0000000 2.0469498 * 3.3397807 3.9673913 2 OXYGEN 2.0469498 * 0.0000000 1.3679164 * 2.3759150 * 3 CARBON 3.3397807 1.3679164 * 0.0000000 1.3339380 * 4 CARBON 3.9673913 2.3759150 * 1.3339380 * 0.0000000 5 CARBON 1.8653078 * 1.5441754 * 2.1459014 * 2.2641795 * 6 OXYGEN 0.9536823 * 2.2126281 * 3.2638148 3.5645784 7 HYDROGEN 4.0707119 2.0282150 * 1.0844461 * 2.1559398 * 8 HYDROGEN 2.6798649 * 2.5678963 * 2.8124841 * 2.3808780 * 9 HYDROGEN 4.8154015 3.3990330 2.3734067 * 1.0531603 * CARBON OXYGEN HYDROGEN HYDROGEN 1 HYDROGEN 1.8653078 * 0.9536823 * 4.0707119 2.6798649 * 2 OXYGEN 1.5441754 * 2.2126281 * 2.0282150 * 2.5678963 * 3 CARBON 2.1459014 * 3.2638148 1.0844461 * 2.8124841 * 4 CARBON 2.2641795 * 3.5645784 2.1559398 * 2.3808780 * 5 CARBON 0.0000000 1.3021954 * 3.1719835 1.0731624 * 6 OXYGEN 1.3021954 * 0.0000000 4.1756540 1.8384516 * 7 HYDROGEN 3.1719835 4.1756540 0.0000000 3.8955495 8 HYDROGEN 1.0731624 * 1.8384516 * 3.8955495 0.0000000 9 HYDROGEN 2.9923994 * 4.2711691 3.0676425 2.7372282 * HYDROGEN 1 HYDROGEN 4.8154015 2 OXYGEN 3.3990330 3 CARBON 2.3734067 * 4 CARBON 1.0531603 * 5 CARBON 2.9923994 * 6 OXYGEN 4.2711691 7 HYDROGEN 3.0676425 8 HYDROGEN 2.7372282 * 9 HYDROGEN 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.20 , TOTAL = 9212.6 SECONDS ( 153.5 MIN) WALL CLOCK TIME: STEP = 0.21 , TOTAL = 17498.7 SECONDS ( 291.6 MIN) CPU UTILIZATION: STEP = 95.31%, TOTAL = 52.65% CONDITION NUMBER OF OVERLAP MATRIX IS: 3.21448397E+00 ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.24 , TOTAL = 9212.9 SECONDS ( 153.5 MIN) WALL CLOCK TIME: STEP = 0.48 , TOTAL = 17499.2 SECONDS ( 291.7 MIN) CPU UTILIZATION: STEP = 49.59%, TOTAL = 52.65% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.189648959 -265.189648959 0.005586 8.755E-05 1 0.0000 2 -265.189897695 -0.000248736 0.002680 5.814E-05 1 0.0000 3 -265.189941276 -0.000043581 0.000848 1.625E-05 1 0.0000 4 -265.189945600 -0.000004324 0.000397 1.618E-05 1 0.0000 5 -265.189946878 -0.000001278 0.000076 6.804E-06 1 0.0000 6 -265.189947007 -0.000000130 0.000049 7.084E-06 1 0.0000 7 -265.189947052 -0.000000044 0.000032 6.317E-06 1 0.0000 8 -265.189947073 -0.000000021 0.000017 2.711E-06 1 0.0000 9 -265.189947080 -0.000000008 0.000014 3.845E-07 1 0.0000 10 -265.189947082 -0.000000002 0.000006 1.314E-08 1 0.0000 11 -265.189947083 0.000000000 0.000002 3.771E-10 1 0.0000 12 -265.189947083 0.000000000 0.000001 1.090E-10 1 0.0000 13 -265.189947083 0.000000000 0.000000 3.207E-11 1 0.0000 14 -265.189947083 0.000000000 0.000000 8.018E-12 1 0.0000 15 -265.189947083 0.000000000 0.000000 2.275E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1899470826 AFTER 15 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 14.33 , TOTAL = 9227.2 SECONDS ( 153.8 MIN) WALL CLOCK TIME: STEP = 30.20 , TOTAL = 17529.4 SECONDS ( 292.2 MIN) CPU UTILIZATION: STEP = 47.45%, TOTAL = 52.64% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.29 , TOTAL = 9227.5 SECONDS ( 153.8 MIN) WALL CLOCK TIME: STEP = 0.28 , TOTAL = 17529.7 SECONDS ( 292.2 MIN) CPU UTILIZATION: STEP = 101.89%, TOTAL = 52.64% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.29 , TOTAL = 9227.8 SECONDS ( 153.8 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 17530.0 SECONDS ( 292.2 MIN) CPU UTILIZATION: STEP = 100.66%, TOTAL = 52.64% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.190014765 -265.190014765 0.000050 1.696E-08 1 0.0000 2 -265.190014786 -0.000000021 0.000024 2.992E-09 1 0.0000 3 -265.190014790 -0.000000004 0.000006 1.294E-09 1 0.0000 4 -265.190014790 0.000000000 0.000003 3.977E-10 1 0.0000 5 -265.190014790 0.000000000 0.000001 1.054E-10 1 0.0000 6 -265.190014790 0.000000000 0.000000 1.242E-10 1 0.0000 7 -265.190014790 0.000000000 0.000000 5.684E-11 1 0.0000 8 -265.190014790 0.000000000 0.000000 4.669E-11 1 0.0000 9 -265.190014790 0.000000000 0.000000 2.329E-11 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1900147903 AFTER 9 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 9.48 , TOTAL = 9237.3 SECONDS ( 154.0 MIN) WALL CLOCK TIME: STEP = 19.26 , TOTAL = 17549.2 SECONDS ( 292.5 MIN) CPU UTILIZATION: STEP = 49.21%, TOTAL = 52.64% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.32 , TOTAL = 9237.6 SECONDS ( 154.0 MIN) WALL CLOCK TIME: STEP = 0.31 , TOTAL = 17549.5 SECONDS ( 292.5 MIN) CPU UTILIZATION: STEP = 102.02%, TOTAL = 52.64% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.32 , TOTAL = 9237.9 SECONDS ( 154.0 MIN) WALL CLOCK TIME: STEP = 0.32 , TOTAL = 17549.9 SECONDS ( 292.5 MIN) CPU UTILIZATION: STEP = 100.29%, TOTAL = 52.64% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.190082422 -265.190082422 0.000050 1.692E-08 1 0.0000 2 -265.190082442 -0.000000021 0.000024 2.989E-09 1 0.0000 3 -265.190082446 -0.000000004 0.000006 1.328E-09 1 0.0000 4 -265.190082446 0.000000000 0.000003 4.245E-10 1 0.0000 5 -265.190082446 0.000000000 0.000001 1.173E-10 1 0.0000 6 -265.190082446 0.000000000 0.000000 1.426E-10 1 0.0000 7 -265.190082446 0.000000000 0.000000 6.627E-11 1 0.0000 8 -265.190082446 0.000000000 0.000000 5.631E-11 1 0.0000 9 -265.190082446 0.000000000 0.000000 2.567E-11 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1900824465 AFTER 9 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 8.85 , TOTAL = 9246.7 SECONDS ( 154.1 MIN) WALL CLOCK TIME: STEP = 17.81 , TOTAL = 17567.7 SECONDS ( 292.8 MIN) CPU UTILIZATION: STEP = 49.68%, TOTAL = 52.63% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.11 , TOTAL = 9246.9 SECONDS ( 154.1 MIN) WALL CLOCK TIME: STEP = 0.33 , TOTAL = 17568.0 SECONDS ( 292.8 MIN) CPU UTILIZATION: STEP = 33.17%, TOTAL = 52.63% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.11 , TOTAL = 9247.0 SECONDS ( 154.1 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 17568.3 SECONDS ( 292.8 MIN) CPU UTILIZATION: STEP = 38.18%, TOTAL = 52.63% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.189890172 -265.189890172 0.000080 3.924E-08 1 0.0000 2 -265.189890223 -0.000000051 0.000039 7.848E-09 1 0.0000 3 -265.189890232 -0.000000010 0.000011 3.774E-09 1 0.0000 4 -265.189890234 -0.000000001 0.000005 1.089E-09 1 0.0000 5 -265.189890234 0.000000000 0.000002 3.244E-10 1 0.0000 6 -265.189890234 0.000000000 0.000000 3.918E-10 1 0.0000 7 -265.189890234 0.000000000 0.000000 1.736E-10 1 0.0000 8 -265.189890234 0.000000000 0.000000 1.608E-10 1 0.0000 9 -265.189890234 0.000000000 0.000000 6.785E-11 1 0.0000 10 -265.189890234 0.000000000 0.000000 1.554E-11 1 0.0000 11 -265.189890234 0.000000000 0.000000 6.496E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1898902340 AFTER 11 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 13.06 , TOTAL = 9260.0 SECONDS ( 154.3 MIN) WALL CLOCK TIME: STEP = 24.71 , TOTAL = 17593.0 SECONDS ( 293.2 MIN) CPU UTILIZATION: STEP = 52.86%, TOTAL = 52.63% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.15 , TOTAL = 9260.2 SECONDS ( 154.3 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 17593.3 SECONDS ( 293.2 MIN) CPU UTILIZATION: STEP = 51.96%, TOTAL = 52.63% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.16 , TOTAL = 9260.3 SECONDS ( 154.3 MIN) WALL CLOCK TIME: STEP = 0.31 , TOTAL = 17593.6 SECONDS ( 293.2 MIN) CPU UTILIZATION: STEP = 51.77%, TOTAL = 52.63% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.189833306 -265.189833306 0.000028 5.615E-09 1 0.0000 2 -265.189833311 -0.000000005 0.000010 8.752E-10 1 0.0000 3 -265.189833312 -0.000000001 0.000002 2.779E-10 1 0.0000 4 -265.189833312 0.000000000 0.000001 6.128E-11 1 0.0000 5 -265.189833312 0.000000000 0.000001 7.371E-12 1 0.0000 6 -265.189833312 0.000000000 0.000000 7.283E-12 1 0.0000 7 -265.189833312 0.000000000 0.000000 3.443E-12 1 0.0000 8 -265.189833312 0.000000000 0.000000 1.163E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1898333123 AFTER 8 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 6.85 , TOTAL = 9267.2 SECONDS ( 154.5 MIN) WALL CLOCK TIME: STEP = 18.55 , TOTAL = 17612.1 SECONDS ( 293.5 MIN) CPU UTILIZATION: STEP = 36.94%, TOTAL = 52.62% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.15 , TOTAL = 9267.3 SECONDS ( 154.5 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 17612.4 SECONDS ( 293.5 MIN) CPU UTILIZATION: STEP = 52.00%, TOTAL = 52.62% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.16 , TOTAL = 9267.5 SECONDS ( 154.5 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 17612.7 SECONDS ( 293.5 MIN) CPU UTILIZATION: STEP = 55.54%, TOTAL = 52.62% Norm(a2) = 0.2058250034 Norm(b2) = 0.2146630344 Norm(a1) = 0.1986004706 Norm(b1) = 0.2102157913 Alpha(a2,b2) = 0.3891432433 Alpha(a1,b1) = 0.3697513400 Alpha(a1,a2) = 0.9982905950 Alpha(b1,b2) = 0.9989994185 Alpha(a1,b2) = 0.3648536471 Alpha(a2,b1) = 0.3917877860 Lambda 1 = 0.2331552428 Lambda 2 = 0.6564794519 Lambda sc = 0.0000000000 Lambda = 0.2331552428 DELTA ENERGY IS 0.014561840178 NSERCH=151 ENERGY= -265.2695823 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 HYDROGEN 1.0 0.0076056 -0.0000711 0.0000000 2 OXYGEN 8.0 0.0679070 0.1233180 0.0000000 3 CARBON 6.0 -0.0623804 0.0096054 0.0000000 4 CARBON 6.0 0.0135636 -0.0201220 0.0000000 5 CARBON 6.0 -0.0011772 -0.0740808 0.0000000 6 OXYGEN 8.0 0.0199538 -0.0503015 0.0000000 7 HYDROGEN 1.0 0.0015523 -0.0119904 0.0000000 8 HYDROGEN 1.0 -0.0292656 0.0167522 0.0000000 9 HYDROGEN 1.0 -0.0177592 0.0068902 0.0000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 SYM.CRD. 2.1790509 0.0020955 2 SYM.CRD. -0.3360335 -0.0279669 3 SYM.CRD. 0.1337870 -0.0361299 4 SYM.CRD. -0.4177379 0.1427386 5 SYM.CRD. -3.3936751 -0.0105157 6 SYM.CRD. -1.5004537 0.0913430 7 SYM.CRD. 0.0000000 0.0000000 8 SYM.CRD. 0.0000000 0.0000000 9 SYM.CRD. -0.6314860 -0.0912779 10 SYM.CRD. 0.3011473 -0.0088313 11 SYM.CRD. 0.0000000 0.0000000 12 SYM.CRD. -0.7283875 0.0457693 13 SYM.CRD. -0.0396733 0.0505573 14 SYM.CRD. 0.2710726 0.0174185 15 SYM.CRD. -0.0795455 0.0194592 16 SYM.CRD. -0.1909974 -0.0530457 17 SYM.CRD. 0.0701471 0.0139742 18 SYM.CRD. 0.0000000 0.0000000 19 SYM.CRD. 0.7662008 -0.0057206 20 SYM.CRD. 0.0000000 0.0000000 21 SYM.CRD. 0.0000000 0.0000000 MAXIMUM GRADIENT = 0.1427386 RMS GRADIENT = 0.0476619 HESSIAN UPDATED USING THE BFGS FORMULA RADIUS OF STEP TAKEN= 0.04720 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00011999 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000006 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 5 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 6 IS 0.00000006 THE ROOT MEAN SQUARE ERROR IN ITERATION 7 IS 0.00000007 THE ROOT MEAN SQUARE ERROR IN ITERATION 8 IS 0.00000006 THE ROOT MEAN SQUARE ERROR IN ITERATION 9 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 10 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 11 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 12 IS 0.00000006 THE ROOT MEAN SQUARE ERROR IN ITERATION 13 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 14 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00595905 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.25286111 TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.26 , TOTAL = 9267.8 SECONDS ( 154.5 MIN) WALL CLOCK TIME: STEP = 0.54 , TOTAL = 17613.3 SECONDS ( 293.6 MIN) CPU UTILIZATION: STEP = 48.56%, TOTAL = 52.62% NSERCH= 152 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -1.4544962458 0.6926332669 0.0000000000 OXYGEN 8.0 0.2015300768 -0.5019645113 0.0000000000 CARBON 6.0 0.8841983783 -1.6809978281 0.0000000000 CARBON 6.0 0.2755548374 -2.8661374877 0.0000000000 CARBON 6.0 -1.2120938971 -1.1553796176 0.0000000000 OXYGEN 8.0 -1.9796961457 -0.1033281015 0.0000000000 HYDROGEN 1.0 1.9560940305 -1.5230539714 0.0000000000 HYDROGEN 1.0 -1.9495949369 -1.9390329771 0.0000000000 HYDROGEN 1.0 0.0270523393 -3.8902319139 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -1.4544962458 0.6926332669 0.0000000000 OXYGEN 8.0 0.2015300768 -0.5019645113 0.0000000000 CARBON 6.0 0.8841983783 -1.6809978281 0.0000000000 CARBON 6.0 0.2755548374 -2.8661374877 0.0000000000 CARBON 6.0 -1.2120938971 -1.1553796176 0.0000000000 OXYGEN 8.0 -1.9796961457 -0.1033281015 0.0000000000 HYDROGEN 1.0 1.9560940305 -1.5230539714 0.0000000000 HYDROGEN 1.0 -1.9495949369 -1.9390329771 0.0000000000 HYDROGEN 1.0 0.0270523393 -3.8902319139 0.0000000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 1 2 3.8586923 2.0419322 2 STRETCH 1 6 1.8020788 0.9536191 3 STRETCH 2 3 2.5745778 1.3624080 4 STRETCH 3 4 2.5176675 1.3322924 5 STRETCH 3 7 2.0474608 1.0834697 6 STRETCH 4 5 4.2842181 2.2671108 7 STRETCH 4 9 1.9914188 1.0538135 8 STRETCH 5 6 2.4610194 1.3023155 9 STRETCH 5 8 2.0335597 1.0761135 10 BEND 1 2 3 2.7205574 155.8764566 11 BEND 1 6 5 1.9280049 110.4665432 12 BEND 2 1 6 1.5291307 87.6127377 13 BEND 2 3 4 2.1423136 122.7455253 14 BEND 2 3 7 1.9493393 111.6889157 15 BEND 3 4 5 1.1901935 68.1930618 16 BEND 3 4 9 2.9052085 166.4561856 17 BEND 4 3 7 2.1915324 125.5655590 18 BEND 4 5 6 3.0561706 175.1056754 19 BEND 4 5 8 1.4708218 84.2718805 20 BEND 5 4 9 2.1877834 125.3507526 21 BEND 6 5 8 1.7561930 100.6224442 22 TORSION 1 2 3 4 0.0000000 0.0000000 23 TORSION 1 6 5 4 0.0000000 0.0000000 24 TORSION 2 1 6 5 0.0000000 0.0000000 25 TORSION 2 3 4 5 0.0000000 0.0000000 26 TORSION 3 2 1 6 0.0000000 0.0000000 27 TORSION 3 4 5 6 0.0000000 0.0000000 28 TORSION 7 3 4 9 0.0000000 0.0000000 29 TORSION 8 5 4 9 0.0000000 0.0000000 30 PLA.BEND 1 2 3 7 0.0000000 0.0000000 31 PLA.BEND 1 6 5 8 0.0000000 0.0000000 32 PLA.BEND 2 3 4 9 0.0000000 0.0000000 33 PLA.BEND 3 4 5 8 0.0000000 0.0000000 34 PLA.BEND 5 4 3 7 0.0000000 0.0000000 35 PLA.BEND 6 5 4 9 0.0000000 0.0000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ HYDROGEN OXYGEN CARBON CARBON 1 HYDROGEN 0.0000000 2.0419322 * 3.3322090 3.9570097 2 OXYGEN 2.0419322 * 0.0000000 1.3624080 * 2.3653316 * 3 CARBON 3.3322090 1.3624080 * 0.0000000 1.3322924 * 4 CARBON 3.9570097 2.3653316 * 1.3322924 * 0.0000000 5 CARBON 1.8638429 * 1.5573323 * 2.1611839 * 2.2671108 * 6 OXYGEN 0.9536191 * 2.2173540 * 3.2696993 3.5664089 7 HYDROGEN 4.0671115 2.0300538 * 1.0834697 * 2.1512985 * 8 HYDROGEN 2.6778331 * 2.5869876 * 2.8455169 * 2.4105631 * 9 HYDROGEN 4.8163928 3.3927568 2.3696866 * 1.0538135 * CARBON OXYGEN HYDROGEN HYDROGEN 1 HYDROGEN 1.8638429 * 0.9536191 * 4.0671115 2.6778331 * 2 OXYGEN 1.5573323 * 2.2173540 * 2.0300538 * 2.5869876 * 3 CARBON 2.1611839 * 3.2696993 1.0834697 * 2.8455169 * 4 CARBON 2.2671108 * 3.5664089 2.1512985 * 2.4105631 * 5 CARBON 0.0000000 1.3023155 * 3.1894512 1.0761135 * 6 OXYGEN 1.3023155 * 0.0000000 4.1840251 1.8359517 * 7 HYDROGEN 3.1894512 4.1840251 0.0000000 3.9277786 8 HYDROGEN 1.0761135 * 1.8359517 * 3.9277786 0.0000000 9 HYDROGEN 3.0024824 4.2857531 3.0536426 2.7774650 * HYDROGEN 1 HYDROGEN 4.8163928 2 OXYGEN 3.3927568 3 CARBON 2.3696866 * 4 CARBON 1.0538135 * 5 CARBON 3.0024824 6 OXYGEN 4.2857531 7 HYDROGEN 3.0536426 8 HYDROGEN 2.7774650 * 9 HYDROGEN 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.10 , TOTAL = 9267.9 SECONDS ( 154.5 MIN) WALL CLOCK TIME: STEP = 0.21 , TOTAL = 17613.5 SECONDS ( 293.6 MIN) CPU UTILIZATION: STEP = 47.93%, TOTAL = 52.62% CONDITION NUMBER OF OVERLAP MATRIX IS: 3.21453909E+00 ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.25 , TOTAL = 9268.1 SECONDS ( 154.5 MIN) WALL CLOCK TIME: STEP = 0.49 , TOTAL = 17614.0 SECONDS ( 293.6 MIN) CPU UTILIZATION: STEP = 50.62%, TOTAL = 52.62% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.189436323 -265.189436323 0.005746 9.730E-05 1 0.0000 2 -265.189710684 -0.000274361 0.002852 6.548E-05 1 0.0000 3 -265.189759077 -0.000048393 0.000860 1.863E-05 1 0.0000 4 -265.189764141 -0.000005064 0.000449 1.830E-05 1 0.0000 5 -265.189765654 -0.000001513 0.000095 8.269E-06 1 0.0000 6 -265.189765820 -0.000000166 0.000063 6.789E-06 1 0.0000 7 -265.189765874 -0.000000054 0.000035 6.952E-06 1 0.0000 8 -265.189765898 -0.000000025 0.000020 2.885E-06 1 0.0000 9 -265.189765907 -0.000000008 0.000016 5.739E-07 1 0.0000 10 -265.189765909 -0.000000002 0.000006 2.526E-08 1 0.0000 11 -265.189765910 0.000000000 0.000002 4.987E-10 1 0.0000 12 -265.189765910 0.000000000 0.000001 1.341E-10 1 0.0000 13 -265.189765910 0.000000000 0.000000 3.947E-11 1 0.0000 14 -265.189765910 0.000000000 0.000000 1.133E-11 1 0.0000 15 -265.189765910 0.000000000 0.000000 3.136E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1897659099 AFTER 15 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 15.60 , TOTAL = 9283.7 SECONDS ( 154.7 MIN) WALL CLOCK TIME: STEP = 30.07 , TOTAL = 17644.0 SECONDS ( 294.1 MIN) CPU UTILIZATION: STEP = 51.87%, TOTAL = 52.62% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.17 , TOTAL = 9283.9 SECONDS ( 154.7 MIN) WALL CLOCK TIME: STEP = 0.35 , TOTAL = 17644.4 SECONDS ( 294.1 MIN) CPU UTILIZATION: STEP = 48.61%, TOTAL = 52.62% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.17 , TOTAL = 9284.0 SECONDS ( 154.7 MIN) WALL CLOCK TIME: STEP = 0.31 , TOTAL = 17644.7 SECONDS ( 294.1 MIN) CPU UTILIZATION: STEP = 55.36%, TOTAL = 52.62% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.189832749 -265.189832749 0.000051 1.740E-08 1 0.0000 2 -265.189832770 -0.000000021 0.000024 3.099E-09 1 0.0000 3 -265.189832774 -0.000000004 0.000006 1.394E-09 1 0.0000 4 -265.189832774 -0.000000001 0.000003 4.479E-10 1 0.0000 5 -265.189832774 0.000000000 0.000001 1.178E-10 1 0.0000 6 -265.189832774 0.000000000 0.000000 1.361E-10 1 0.0000 7 -265.189832774 0.000000000 0.000000 6.608E-11 1 0.0000 8 -265.189832774 0.000000000 0.000000 5.218E-11 1 0.0000 9 -265.189832774 0.000000000 0.000000 2.436E-11 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1898327744 AFTER 9 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 8.91 , TOTAL = 9292.9 SECONDS ( 154.9 MIN) WALL CLOCK TIME: STEP = 17.22 , TOTAL = 17661.9 SECONDS ( 294.4 MIN) CPU UTILIZATION: STEP = 51.74%, TOTAL = 52.62% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.28 , TOTAL = 9293.2 SECONDS ( 154.9 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 17662.2 SECONDS ( 294.4 MIN) CPU UTILIZATION: STEP = 97.69%, TOTAL = 52.62% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.30 , TOTAL = 9293.5 SECONDS ( 154.9 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 17662.5 SECONDS ( 294.4 MIN) CPU UTILIZATION: STEP = 104.51%, TOTAL = 52.62% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.189899564 -265.189899564 0.000051 1.736E-08 1 0.0000 2 -265.189899585 -0.000000021 0.000024 3.087E-09 1 0.0000 3 -265.189899589 -0.000000004 0.000006 1.406E-09 1 0.0000 4 -265.189899589 -0.000000001 0.000003 4.612E-10 1 0.0000 5 -265.189899590 0.000000000 0.000001 1.271E-10 1 0.0000 6 -265.189899590 0.000000000 0.000000 1.516E-10 1 0.0000 7 -265.189899590 0.000000000 0.000000 7.500E-11 1 0.0000 8 -265.189899590 0.000000000 0.000000 6.172E-11 1 0.0000 9 -265.189899590 0.000000000 0.000000 2.670E-11 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1898995896 AFTER 9 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 8.91 , TOTAL = 9302.4 SECONDS ( 155.0 MIN) WALL CLOCK TIME: STEP = 18.50 , TOTAL = 17681.0 SECONDS ( 294.7 MIN) CPU UTILIZATION: STEP = 48.16%, TOTAL = 52.61% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.10 , TOTAL = 9302.5 SECONDS ( 155.0 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 17681.3 SECONDS ( 294.7 MIN) CPU UTILIZATION: STEP = 34.76%, TOTAL = 52.61% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.11 , TOTAL = 9302.6 SECONDS ( 155.0 MIN) WALL CLOCK TIME: STEP = 0.31 , TOTAL = 17681.6 SECONDS ( 294.7 MIN) CPU UTILIZATION: STEP = 35.71%, TOTAL = 52.61% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.189708463 -265.189708463 0.000081 4.043E-08 1 0.0000 2 -265.189708515 -0.000000052 0.000039 8.130E-09 1 0.0000 3 -265.189708525 -0.000000010 0.000011 4.010E-09 1 0.0000 4 -265.189708526 -0.000000001 0.000006 1.186E-09 1 0.0000 5 -265.189708527 0.000000000 0.000002 3.531E-10 1 0.0000 6 -265.189708527 0.000000000 0.000000 4.231E-10 1 0.0000 7 -265.189708527 0.000000000 0.000000 2.005E-10 1 0.0000 8 -265.189708527 0.000000000 0.000000 1.792E-10 1 0.0000 9 -265.189708527 0.000000000 0.000000 7.030E-11 1 0.0000 10 -265.189708527 0.000000000 0.000000 1.367E-11 1 0.0000 11 -265.189708527 0.000000000 0.000000 6.246E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1897085266 AFTER 11 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 10.78 , TOTAL = 9313.4 SECONDS ( 155.2 MIN) WALL CLOCK TIME: STEP = 21.51 , TOTAL = 17703.1 SECONDS ( 295.1 MIN) CPU UTILIZATION: STEP = 50.13%, TOTAL = 52.61% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.07 , TOTAL = 9313.5 SECONDS ( 155.2 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 17703.4 SECONDS ( 295.1 MIN) CPU UTILIZATION: STEP = 24.25%, TOTAL = 52.61% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.10 , TOTAL = 9313.6 SECONDS ( 155.2 MIN) WALL CLOCK TIME: STEP = 0.36 , TOTAL = 17703.7 SECONDS ( 295.1 MIN) CPU UTILIZATION: STEP = 27.92%, TOTAL = 52.61% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.189651063 -265.189651063 0.000027 5.660E-09 1 0.0000 2 -265.189651069 -0.000000005 0.000010 8.796E-10 1 0.0000 3 -265.189651069 -0.000000001 0.000002 2.800E-10 1 0.0000 4 -265.189651069 0.000000000 0.000001 6.337E-11 1 0.0000 5 -265.189651069 0.000000000 0.000001 7.925E-12 1 0.0000 6 -265.189651069 0.000000000 0.000000 7.352E-12 1 0.0000 7 -265.189651069 0.000000000 0.000000 3.582E-12 1 0.0000 8 -265.189651069 0.000000000 0.000000 1.210E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1896510694 AFTER 8 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 8.31 , TOTAL = 9321.9 SECONDS ( 155.4 MIN) WALL CLOCK TIME: STEP = 16.14 , TOTAL = 17719.9 SECONDS ( 295.3 MIN) CPU UTILIZATION: STEP = 51.50%, TOTAL = 52.61% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.18 , TOTAL = 9322.1 SECONDS ( 155.4 MIN) WALL CLOCK TIME: STEP = 0.35 , TOTAL = 17720.2 SECONDS ( 295.3 MIN) CPU UTILIZATION: STEP = 51.96%, TOTAL = 52.61% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.16 , TOTAL = 9322.3 SECONDS ( 155.4 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 17720.5 SECONDS ( 295.3 MIN) CPU UTILIZATION: STEP = 54.40%, TOTAL = 52.61% Norm(a2) = 0.1978477806 Norm(b2) = 0.2102310129 Norm(a1) = 0.2058250034 Norm(b1) = 0.2146630344 Alpha(a2,b2) = 0.3720714292 Alpha(a1,b1) = 0.3891432433 Alpha(a1,a2) = 0.9980299916 Alpha(b1,b2) = 0.9988942446 Alpha(a1,b2) = 0.3951701767 Alpha(a2,b1) = 0.3634852301 Lambda 1 = 0.1927387636 Lambda 2 = 0.7790520337 Lambda sc = 0.0000000000 Lambda = 0.1927387636 DELTA ENERGY IS 0.012724085128 NSERCH=152 ENERGY= -265.2701372 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 HYDROGEN 1.0 0.0073761 -0.0008336 0.0000000 2 OXYGEN 8.0 0.0693830 0.1134569 0.0000000 3 CARBON 6.0 -0.0617043 0.0128960 0.0000000 4 CARBON 6.0 0.0221527 -0.0212357 0.0000000 5 CARBON 6.0 -0.0053019 -0.0680136 0.0000000 6 OXYGEN 8.0 0.0157981 -0.0467949 0.0000000 7 HYDROGEN 1.0 0.0010784 -0.0132145 0.0000000 8 HYDROGEN 1.0 -0.0291839 0.0168499 0.0000000 9 HYDROGEN 1.0 -0.0195982 0.0068896 0.0000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 SYM.CRD. 2.1853071 0.0036118 2 SYM.CRD. -0.3188072 -0.0239757 3 SYM.CRD. 0.1413016 -0.0288384 4 SYM.CRD. -0.4117553 0.1375124 5 SYM.CRD. -3.3908747 -0.0095911 6 SYM.CRD. -1.4972934 0.0863834 7 SYM.CRD. 0.0000000 0.0000000 8 SYM.CRD. 0.0000000 0.0000000 9 SYM.CRD. -0.6290467 -0.0904996 10 SYM.CRD. 0.2956272 -0.0115129 11 SYM.CRD. 0.0000000 0.0000000 12 SYM.CRD. -0.7259584 0.0391930 13 SYM.CRD. -0.0408333 0.0475528 14 SYM.CRD. 0.2678643 0.0146393 15 SYM.CRD. -0.0761193 0.0208428 16 SYM.CRD. -0.1841966 -0.0482486 17 SYM.CRD. 0.0698908 0.0167945 18 SYM.CRD. 0.0000000 0.0000000 19 SYM.CRD. 0.7580782 -0.0017034 20 SYM.CRD. 0.0000000 0.0000000 21 SYM.CRD. 0.0000000 0.0000000 MAXIMUM GRADIENT = 0.1375124 RMS GRADIENT = 0.0453898 HESSIAN UPDATED USING THE BFGS FORMULA RADIUS OF STEP TAKEN= 0.03822 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00007863 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000007 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000007 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000005 THE ROOT MEAN SQUARE ERROR IN ITERATION 5 IS 0.00000006 THE ROOT MEAN SQUARE ERROR IN ITERATION 6 IS 0.00000008 THE ROOT MEAN SQUARE ERROR IN ITERATION 7 IS 0.00000006 THE ROOT MEAN SQUARE ERROR IN ITERATION 8 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 9 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 10 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 11 IS 0.00000007 THE ROOT MEAN SQUARE ERROR IN ITERATION 12 IS 0.00000007 THE ROOT MEAN SQUARE ERROR IN ITERATION 13 IS 0.00000006 THE ROOT MEAN SQUARE ERROR IN ITERATION 14 IS 0.00000007 THE ROOT MEAN SQUARE ERROR IN ITERATION 15 IS 0.00000008 THE ROOT MEAN SQUARE ERROR IN ITERATION 16 IS 0.00000008 THE ROOT MEAN SQUARE ERROR IN ITERATION 17 IS 0.00000005 THE ROOT MEAN SQUARE ERROR IN ITERATION 18 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 19 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 20 IS 0.00000007 THE ROOT MEAN SQUARE ERROR IN ITERATION 21 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 22 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 23 IS 0.00000005 THE ROOT MEAN SQUARE ERROR IN ITERATION 24 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 25 IS 0.00000006 THE ROOT MEAN SQUARE ERROR IN ITERATION 26 IS 0.00000005 THE ROOT MEAN SQUARE ERROR IN ITERATION 27 IS 0.00000007 THE ROOT MEAN SQUARE ERROR IN ITERATION 28 IS 0.00000004 THE ROOT MEAN SQUARE ERROR IN ITERATION 29 IS 0.00000007 THE ROOT MEAN SQUARE ERROR IN ITERATION 30 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 31 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 32 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 33 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 34 IS 0.00000007 THE ROOT MEAN SQUARE ERROR IN ITERATION 35 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 36 IS 0.00000005 THE ROOT MEAN SQUARE ERROR IN ITERATION 37 IS 0.00000004 THE ROOT MEAN SQUARE ERROR IN ITERATION 38 IS 0.00000007 THE ROOT MEAN SQUARE ERROR IN ITERATION 39 IS 0.00000006 THE ROOT MEAN SQUARE ERROR IN ITERATION 40 IS 0.00000005 THE ROOT MEAN SQUARE ERROR IN ITERATION 41 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 42 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 43 IS 0.00000008 THE ROOT MEAN SQUARE ERROR IN ITERATION 44 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 45 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 46 IS 0.00000007 THE ROOT MEAN SQUARE ERROR IN ITERATION 47 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 48 IS 0.00000008 THE ROOT MEAN SQUARE ERROR IN ITERATION 49 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 50 IS 0.00000005 THE ROOT MEAN SQUARE ERROR IN ITERATION 51 IS 0.00000007 THE ROOT MEAN SQUARE ERROR IN ITERATION 52 IS 0.00000009 THE ROOT MEAN SQUARE ERROR IN ITERATION 53 IS 0.00000007 THE ROOT MEAN SQUARE ERROR IN ITERATION 54 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 55 IS 0.00000006 THE ROOT MEAN SQUARE ERROR IN ITERATION 56 IS 0.00000008 THE ROOT MEAN SQUARE ERROR IN ITERATION 57 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 58 IS 0.00000007 THE ROOT MEAN SQUARE ERROR IN ITERATION 59 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 60 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 61 IS 0.00000005 THE ROOT MEAN SQUARE ERROR IN ITERATION 62 IS 0.00000007 THE ROOT MEAN SQUARE ERROR IN ITERATION 63 IS 0.00000007 THE ROOT MEAN SQUARE ERROR IN ITERATION 64 IS 0.00000007 THE ROOT MEAN SQUARE ERROR IN ITERATION 65 IS 0.00000007 THE ROOT MEAN SQUARE ERROR IN ITERATION 66 IS 0.00000006 THE ROOT MEAN SQUARE ERROR IN ITERATION 67 IS 0.00000009 THE ROOT MEAN SQUARE ERROR IN ITERATION 68 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 69 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 70 IS 0.00000007 THE ROOT MEAN SQUARE ERROR IN ITERATION 71 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 72 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 73 IS 0.00000007 THE ROOT MEAN SQUARE ERROR IN ITERATION 74 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 75 IS 0.00000006 THE ROOT MEAN SQUARE ERROR IN ITERATION 76 IS 0.00000008 THE ROOT MEAN SQUARE ERROR IN ITERATION 77 IS 0.00000007 THE ROOT MEAN SQUARE ERROR IN ITERATION 78 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 79 IS 0.00000007 THE ROOT MEAN SQUARE ERROR IN ITERATION 80 IS 0.00000009 THE ROOT MEAN SQUARE ERROR IN ITERATION 81 IS 0.00000008 THE ROOT MEAN SQUARE ERROR IN ITERATION 82 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 83 IS 0.00000007 THE ROOT MEAN SQUARE ERROR IN ITERATION 84 IS 0.00000006 THE ROOT MEAN SQUARE ERROR IN ITERATION 85 IS 0.00000007 THE ROOT MEAN SQUARE ERROR IN ITERATION 86 IS 0.00000006 THE ROOT MEAN SQUARE ERROR IN ITERATION 87 IS 0.00000007 THE ROOT MEAN SQUARE ERROR IN ITERATION 88 IS 0.00000007 THE ROOT MEAN SQUARE ERROR IN ITERATION 89 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 90 IS 0.00000007 THE ROOT MEAN SQUARE ERROR IN ITERATION 91 IS 0.00000007 THE ROOT MEAN SQUARE ERROR IN ITERATION 92 IS 0.00000011 THE ROOT MEAN SQUARE ERROR IN ITERATION 93 IS 0.00000012 THE ROOT MEAN SQUARE ERROR IN ITERATION 94 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 95 IS 0.00000007 THE ROOT MEAN SQUARE ERROR IN ITERATION 96 IS 0.00000008 THE ROOT MEAN SQUARE ERROR IN ITERATION 97 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 98 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 99 IS 0.00000007 THE ROOT MEAN SQUARE ERROR IN ITERATION 100 IS 0.00000008 WARNING! THE CONVERSION FROM INTERNALS TO CARTESIANS DID NOT CONVERGE IN 100 ITERATIONS. MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00481571 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.25187070 TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 2.08 , TOTAL = 9324.3 SECONDS ( 155.4 MIN) WALL CLOCK TIME: STEP = 4.17 , TOTAL = 17724.7 SECONDS ( 295.4 MIN) CPU UTILIZATION: STEP = 49.87%, TOTAL = 52.61% NSERCH= 153 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -1.4637446791 0.6950128871 0.0000000000 OXYGEN 8.0 0.1995182494 -0.4971833377 0.0000000000 CARBON 6.0 0.8802198937 -1.6825098358 0.0000000000 CARBON 6.0 0.2732826782 -2.8699948580 0.0000000000 CARBON 6.0 -1.2024152967 -1.1516769541 0.0000000000 OXYGEN 8.0 -1.9797849636 -0.1069526181 0.0000000000 HYDROGEN 1.0 1.9520434758 -1.5189894887 0.0000000000 HYDROGEN 1.0 -1.9266666401 -1.9443627288 0.0000000000 HYDROGEN 1.0 0.0099456934 -3.8898579618 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -1.4637446791 0.6950128871 0.0000000000 OXYGEN 8.0 0.1995182494 -0.4971833377 0.0000000000 CARBON 6.0 0.8802198937 -1.6825098358 0.0000000000 CARBON 6.0 0.2732826782 -2.8699948580 0.0000000000 CARBON 6.0 -1.2024152967 -1.1516769541 0.0000000000 OXYGEN 8.0 -1.9797849636 -0.1069526181 0.0000000000 HYDROGEN 1.0 1.9520434758 -1.5189894887 0.0000000000 HYDROGEN 1.0 -1.9266666401 -1.9443627288 0.0000000000 HYDROGEN 1.0 0.0099456934 -3.8898579618 0.0000000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 1 2 3.8671456 2.0464055 2 STRETCH 1 6 1.8021351 0.9536489 3 STRETCH 2 3 2.5830236 1.3668773 4 STRETCH 3 4 2.5201418 1.3336017 5 STRETCH 3 7 2.0488889 1.0842254 6 STRETCH 4 5 4.2802610 2.2650168 7 STRETCH 4 9 1.9904719 1.0533125 8 STRETCH 5 6 2.4608213 1.3022106 9 STRETCH 5 8 2.0290508 1.0737275 10 BEND 1 2 3 2.7139847 155.4998680 11 BEND 1 6 5 1.9301136 110.5873652 12 BEND 2 1 6 1.5206667 87.1277854 13 BEND 2 3 4 2.1478073 123.0602923 14 BEND 2 3 7 1.9406891 111.1932965 15 BEND 3 4 5 1.1820802 67.7282066 16 BEND 3 4 9 2.9217844 167.4059141 17 BEND 4 3 7 2.1946889 125.7464112 18 BEND 4 5 6 3.0717181 175.9964825 19 BEND 4 5 8 1.4498982 83.0730450 20 BEND 5 4 9 2.1793207 124.8658793 21 BEND 6 5 8 1.7615691 100.9304725 22 TORSION 1 2 3 4 0.0000000 0.0000000 23 TORSION 1 6 5 4 0.0000000 0.0000000 24 TORSION 2 1 6 5 0.0000000 0.0000000 25 TORSION 2 3 4 5 0.0000000 0.0000000 26 TORSION 3 2 1 6 0.0000000 0.0000000 27 TORSION 3 4 5 6 0.0000000 0.0000000 28 TORSION 7 3 4 9 0.0000000 0.0000000 29 TORSION 8 5 4 9 0.0000000 0.0000017 30 PLA.BEND 1 2 3 7 0.0000000 0.0000000 31 PLA.BEND 1 6 5 8 0.0000000 0.0000000 32 PLA.BEND 2 3 4 9 0.0000000 0.0000000 33 PLA.BEND 3 4 5 8 0.0000000 0.0000000 34 PLA.BEND 5 4 3 7 0.0000000 0.0000000 35 PLA.BEND 6 5 4 9 0.0000000 0.0000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ HYDROGEN OXYGEN CARBON CARBON 1 HYDROGEN 0.0000000 2.0464055 * 3.3386800 3.9656707 2 OXYGEN 2.0464055 * 0.0000000 1.3668773 * 2.3739578 * 3 CARBON 3.3386800 1.3668773 * 0.0000000 1.3336017 * 4 CARBON 3.9656707 2.3739578 * 1.3336017 * 0.0000000 5 CARBON 1.8650888 * 1.5471844 * 2.1492215 * 2.2650168 * 6 OXYGEN 0.9536489 * 2.2139653 * 3.2652731 3.5652091 7 HYDROGEN 4.0705547 2.0286529 * 1.0842254 * 2.1548674 * 8 HYDROGEN 2.6796642 * 2.5719624 * 2.8190741 * 2.3867492 * 9 HYDROGEN 4.8158908 3.3979669 2.3727121 * 1.0533125 * CARBON OXYGEN HYDROGEN HYDROGEN 1 HYDROGEN 1.8650888 * 0.9536489 * 4.0705547 2.6796642 * 2 OXYGEN 1.5471844 * 2.2139653 * 2.0286529 * 2.5719624 * 3 CARBON 2.1492215 * 3.2652731 1.0842254 * 2.8190741 * 4 CARBON 2.2650168 * 3.5652091 2.1548674 * 2.3867492 * 5 CARBON 0.0000000 1.3022106 * 3.1757721 1.0737275 * 6 OXYGEN 1.3022106 * 0.0000000 4.1776935 1.8381778 * 7 HYDROGEN 3.1757721 4.1776935 0.0000000 3.9019655 8 HYDROGEN 1.0737275 * 1.8381778 * 3.9019655 0.0000000 9 HYDROGEN 2.9945708 * 4.2742720 3.0647612 2.7450718 * HYDROGEN 1 HYDROGEN 4.8158908 2 OXYGEN 3.3979669 3 CARBON 2.3727121 * 4 CARBON 1.0533125 * 5 CARBON 2.9945708 * 6 OXYGEN 4.2742720 7 HYDROGEN 3.0647612 8 HYDROGEN 2.7450718 * 9 HYDROGEN 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.10 , TOTAL = 9324.4 SECONDS ( 155.4 MIN) WALL CLOCK TIME: STEP = 0.21 , TOTAL = 17724.9 SECONDS ( 295.4 MIN) CPU UTILIZATION: STEP = 48.18%, TOTAL = 52.61% CONDITION NUMBER OF OVERLAP MATRIX IS: 3.21442578E+00 ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.23 , TOTAL = 9324.7 SECONDS ( 155.4 MIN) WALL CLOCK TIME: STEP = 0.46 , TOTAL = 17725.4 SECONDS ( 295.4 MIN) CPU UTILIZATION: STEP = 49.47%, TOTAL = 52.61% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.189681120 -265.189681120 0.004551 6.233E-05 1 0.0000 2 -265.189856698 -0.000175578 0.002290 4.224E-05 1 0.0000 3 -265.189888026 -0.000031328 0.000710 1.179E-05 1 0.0000 4 -265.189891169 -0.000003143 0.000339 1.168E-05 1 0.0000 5 -265.189892090 -0.000000921 0.000069 4.924E-06 1 0.0000 6 -265.189892185 -0.000000095 0.000044 4.955E-06 1 0.0000 7 -265.189892218 -0.000000033 0.000027 4.443E-06 1 0.0000 8 -265.189892233 -0.000000015 0.000015 1.980E-06 1 0.0000 9 -265.189892238 -0.000000006 0.000012 2.914E-07 1 0.0000 10 -265.189892240 -0.000000001 0.000005 1.124E-08 1 0.0000 11 -265.189892240 0.000000000 0.000001 2.576E-10 1 0.0000 12 -265.189892240 0.000000000 0.000000 7.696E-11 1 0.0000 13 -265.189892240 0.000000000 0.000000 2.269E-11 1 0.0000 14 -265.189892240 0.000000000 0.000000 5.881E-12 1 0.0000 15 -265.189892240 0.000000000 0.000000 1.633E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1898922400 AFTER 15 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 16.09 , TOTAL = 9340.8 SECONDS ( 155.7 MIN) WALL CLOCK TIME: STEP = 29.54 , TOTAL = 17754.9 SECONDS ( 295.9 MIN) CPU UTILIZATION: STEP = 54.46%, TOTAL = 52.61% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.10 , TOTAL = 9340.9 SECONDS ( 155.7 MIN) WALL CLOCK TIME: STEP = 0.28 , TOTAL = 17755.2 SECONDS ( 295.9 MIN) CPU UTILIZATION: STEP = 35.51%, TOTAL = 52.61% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.11 , TOTAL = 9341.0 SECONDS ( 155.7 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 17755.5 SECONDS ( 295.9 MIN) CPU UTILIZATION: STEP = 38.31%, TOTAL = 52.61% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.189959725 -265.189959725 0.000051 1.701E-08 1 0.0000 2 -265.189959746 -0.000000021 0.000024 3.011E-09 1 0.0000 3 -265.189959750 -0.000000004 0.000006 1.312E-09 1 0.0000 4 -265.189959750 0.000000000 0.000003 4.042E-10 1 0.0000 5 -265.189959750 0.000000000 0.000001 1.071E-10 1 0.0000 6 -265.189959750 0.000000000 0.000000 1.255E-10 1 0.0000 7 -265.189959750 0.000000000 0.000000 5.760E-11 1 0.0000 8 -265.189959750 0.000000000 0.000000 4.715E-11 1 0.0000 9 -265.189959750 0.000000000 0.000000 2.321E-11 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1899597503 AFTER 9 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 9.12 , TOTAL = 9350.1 SECONDS ( 155.8 MIN) WALL CLOCK TIME: STEP = 20.25 , TOTAL = 17775.7 SECONDS ( 296.3 MIN) CPU UTILIZATION: STEP = 45.04%, TOTAL = 52.60% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.11 , TOTAL = 9350.2 SECONDS ( 155.8 MIN) WALL CLOCK TIME: STEP = 0.34 , TOTAL = 17776.1 SECONDS ( 296.3 MIN) CPU UTILIZATION: STEP = 32.48%, TOTAL = 52.60% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.13 , TOTAL = 9350.3 SECONDS ( 155.8 MIN) WALL CLOCK TIME: STEP = 0.34 , TOTAL = 17776.4 SECONDS ( 296.3 MIN) CPU UTILIZATION: STEP = 38.68%, TOTAL = 52.60% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.190027185 -265.190027185 0.000050 1.697E-08 1 0.0000 2 -265.190027205 -0.000000021 0.000024 3.007E-09 1 0.0000 3 -265.190027209 -0.000000004 0.000006 1.344E-09 1 0.0000 4 -265.190027209 0.000000000 0.000003 4.303E-10 1 0.0000 5 -265.190027210 0.000000000 0.000001 1.188E-10 1 0.0000 6 -265.190027210 0.000000000 0.000000 1.437E-10 1 0.0000 7 -265.190027210 0.000000000 0.000000 6.700E-11 1 0.0000 8 -265.190027210 0.000000000 0.000000 5.677E-11 1 0.0000 9 -265.190027210 0.000000000 0.000000 2.557E-11 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1900272096 AFTER 9 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 9.02 , TOTAL = 9359.3 SECONDS ( 156.0 MIN) WALL CLOCK TIME: STEP = 18.67 , TOTAL = 17795.1 SECONDS ( 296.6 MIN) CPU UTILIZATION: STEP = 48.33%, TOTAL = 52.60% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.31 , TOTAL = 9359.6 SECONDS ( 156.0 MIN) WALL CLOCK TIME: STEP = 0.31 , TOTAL = 17795.4 SECONDS ( 296.6 MIN) CPU UTILIZATION: STEP = 98.82%, TOTAL = 52.60% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.34 , TOTAL = 9360.0 SECONDS ( 156.0 MIN) WALL CLOCK TIME: STEP = 0.33 , TOTAL = 17795.7 SECONDS ( 296.6 MIN) CPU UTILIZATION: STEP = 104.27%, TOTAL = 52.60% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.189835203 -265.189835203 0.000080 3.942E-08 1 0.0000 2 -265.189835254 -0.000000051 0.000039 7.901E-09 1 0.0000 3 -265.189835264 -0.000000010 0.000011 3.822E-09 1 0.0000 4 -265.189835265 -0.000000001 0.000006 1.106E-09 1 0.0000 5 -265.189835265 0.000000000 0.000002 3.298E-10 1 0.0000 6 -265.189835265 0.000000000 0.000000 3.972E-10 1 0.0000 7 -265.189835265 0.000000000 0.000000 1.774E-10 1 0.0000 8 -265.189835265 0.000000000 0.000000 1.634E-10 1 0.0000 9 -265.189835265 0.000000000 0.000000 6.788E-11 1 0.0000 10 -265.189835265 0.000000000 0.000000 1.519E-11 1 0.0000 11 -265.189835265 0.000000000 0.000000 6.485E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1898352652 AFTER 11 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 10.66 , TOTAL = 9370.6 SECONDS ( 156.2 MIN) WALL CLOCK TIME: STEP = 22.11 , TOTAL = 17817.8 SECONDS ( 297.0 MIN) CPU UTILIZATION: STEP = 48.22%, TOTAL = 52.59% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.10 , TOTAL = 9370.8 SECONDS ( 156.2 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 17818.1 SECONDS ( 297.0 MIN) CPU UTILIZATION: STEP = 34.05%, TOTAL = 52.59% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.11 , TOTAL = 9370.9 SECONDS ( 156.2 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 17818.4 SECONDS ( 297.0 MIN) CPU UTILIZATION: STEP = 38.19%, TOTAL = 52.59% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.189778211 -265.189778211 0.000028 5.614E-09 1 0.0000 2 -265.189778216 -0.000000005 0.000010 8.787E-10 1 0.0000 3 -265.189778217 -0.000000001 0.000002 2.801E-10 1 0.0000 4 -265.189778217 0.000000000 0.000001 6.198E-11 1 0.0000 5 -265.189778217 0.000000000 0.000001 7.425E-12 1 0.0000 6 -265.189778217 0.000000000 0.000000 7.280E-12 1 0.0000 7 -265.189778217 0.000000000 0.000000 3.363E-12 1 0.0000 8 -265.189778217 0.000000000 0.000000 1.128E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1897782172 AFTER 8 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 8.03 , TOTAL = 9378.9 SECONDS ( 156.3 MIN) WALL CLOCK TIME: STEP = 15.56 , TOTAL = 17833.9 SECONDS ( 297.2 MIN) CPU UTILIZATION: STEP = 51.62%, TOTAL = 52.59% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.15 , TOTAL = 9379.0 SECONDS ( 156.3 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 17834.2 SECONDS ( 297.2 MIN) CPU UTILIZATION: STEP = 52.53%, TOTAL = 52.59% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.15 , TOTAL = 9379.2 SECONDS ( 156.3 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 17834.5 SECONDS ( 297.2 MIN) CPU UTILIZATION: STEP = 52.24%, TOTAL = 52.59% Norm(a2) = 0.2038732912 Norm(b2) = 0.2139010758 Norm(a1) = 0.1978477806 Norm(b1) = 0.2102310129 Alpha(a2,b2) = 0.3874084196 Alpha(a1,b1) = 0.3720714292 Alpha(a1,a2) = 0.9987536127 Alpha(b1,b2) = 0.9992860619 Alpha(a1,b2) = 0.3670295164 Alpha(a2,b1) = 0.3908129333 Lambda 1 = 0.2229797626 Lambda 2 = 0.6548822142 Lambda sc = 0.0000000000 Lambda = 0.2229797626 DELTA ENERGY IS 0.014130608747 NSERCH=153 ENERGY= -265.2697241 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 HYDROGEN 1.0 0.0075062 -0.0002463 0.0000000 2 OXYGEN 8.0 0.0685851 0.1211668 0.0000000 3 CARBON 6.0 -0.0622550 0.0105994 0.0000000 4 CARBON 6.0 0.0153609 -0.0205361 0.0000000 5 CARBON 6.0 -0.0022986 -0.0729859 0.0000000 6 OXYGEN 8.0 0.0189852 -0.0493133 0.0000000 7 HYDROGEN 1.0 0.0014425 -0.0122811 0.0000000 8 HYDROGEN 1.0 -0.0291780 0.0167174 0.0000000 9 HYDROGEN 1.0 -0.0181482 0.0068792 0.0000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 SYM.CRD. 2.1802056 0.0024381 2 SYM.CRD. -0.3325945 -0.0271280 3 SYM.CRD. 0.1353292 -0.0343763 4 SYM.CRD. -0.4165044 0.1419681 5 SYM.CRD. -3.3933665 -0.0103661 6 SYM.CRD. -1.4999162 0.0901135 7 SYM.CRD. 0.0000000 0.0000000 8 SYM.CRD. 0.0000000 0.0000000 9 SYM.CRD. -0.6312397 -0.0913970 10 SYM.CRD. 0.3001347 -0.0094537 11 SYM.CRD. 0.0000000 0.0000000 12 SYM.CRD. -0.7280672 0.0444854 13 SYM.CRD. -0.0399605 0.0500439 14 SYM.CRD. 0.2707026 0.0170038 15 SYM.CRD. -0.0788841 0.0199187 16 SYM.CRD. -0.1895775 -0.0518662 17 SYM.CRD. 0.0702817 0.0146722 18 SYM.CRD. 0.0000000 0.0000000 19 SYM.CRD. 0.7648988 -0.0048285 20 SYM.CRD. 0.0000000 0.0000000 21 SYM.CRD. 0.0000000 0.0000000 MAXIMUM GRADIENT = 0.1419681 RMS GRADIENT = 0.0472315 HESSIAN UPDATED USING THE BFGS FORMULA RADIUS OF STEP TAKEN= 0.03232 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00005710 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000007 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000004 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 5 IS 0.00000004 THE ROOT MEAN SQUARE ERROR IN ITERATION 6 IS 0.00000004 THE ROOT MEAN SQUARE ERROR IN ITERATION 7 IS 0.00000005 THE ROOT MEAN SQUARE ERROR IN ITERATION 8 IS 0.00000004 THE ROOT MEAN SQUARE ERROR IN ITERATION 9 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 10 IS 0.00000004 THE ROOT MEAN SQUARE ERROR IN ITERATION 11 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 12 IS 0.00000004 THE ROOT MEAN SQUARE ERROR IN ITERATION 13 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 14 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 15 IS 0.00000004 THE ROOT MEAN SQUARE ERROR IN ITERATION 16 IS 0.00000006 THE ROOT MEAN SQUARE ERROR IN ITERATION 17 IS 0.00000005 THE ROOT MEAN SQUARE ERROR IN ITERATION 18 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00403393 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.24957531 TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.35 , TOTAL = 9379.5 SECONDS ( 156.3 MIN) WALL CLOCK TIME: STEP = 0.70 , TOTAL = 17835.2 SECONDS ( 297.3 MIN) CPU UTILIZATION: STEP = 50.27%, TOTAL = 52.59% NSERCH= 154 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -1.4561814175 0.6930999975 0.0000000000 OXYGEN 8.0 0.2014103441 -0.5011647587 0.0000000000 CARBON 6.0 0.8835772158 -1.6813226356 0.0000000000 CARBON 6.0 0.2752910232 -2.8668337618 0.0000000000 CARBON 6.0 -1.2106667714 -1.1547590446 0.0000000000 OXYGEN 8.0 -1.9799169994 -0.1038165103 0.0000000000 HYDROGEN 1.0 1.9554812851 -1.5227110834 0.0000000000 HYDROGEN 1.0 -1.9461150842 -1.9398504537 0.0000000000 HYDROGEN 1.0 0.0248204797 -3.8903965199 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -1.4561814175 0.6930999975 0.0000000000 OXYGEN 8.0 0.2014103441 -0.5011647587 0.0000000000 CARBON 6.0 0.8835772158 -1.6813226356 0.0000000000 CARBON 6.0 0.2752910232 -2.8668337618 0.0000000000 CARBON 6.0 -1.2106667714 -1.1547590446 0.0000000000 OXYGEN 8.0 -1.9799169994 -0.1038165103 0.0000000000 HYDROGEN 1.0 1.9554812851 -1.5227110834 0.0000000000 HYDROGEN 1.0 -1.9461150842 -1.9398504537 0.0000000000 HYDROGEN 1.0 0.0248204797 -3.8903965199 0.0000000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 1 2 3.8607240 2.0430073 2 STRETCH 1 6 1.8020644 0.9536115 3 STRETCH 2 3 2.5759428 1.3631303 4 STRETCH 3 4 2.5179836 1.3324597 5 STRETCH 3 7 2.0476609 1.0835755 6 STRETCH 4 5 4.2840011 2.2669959 7 STRETCH 4 9 1.9913231 1.0537629 8 STRETCH 5 6 2.4611649 1.3023925 9 STRETCH 5 8 2.0328856 1.0757568 10 BEND 1 2 3 2.7192452 155.8012733 11 BEND 1 6 5 1.9283141 110.4842614 12 BEND 2 1 6 1.5278779 87.5409556 13 BEND 2 3 4 2.1434112 122.8084156 14 BEND 2 3 7 1.9479991 111.6121279 15 BEND 3 4 5 1.1888835 68.1180078 16 BEND 3 4 9 2.9075084 166.5879584 17 BEND 4 3 7 2.1917750 125.5794565 18 BEND 4 5 6 3.0586387 175.2470863 19 BEND 4 5 8 1.4675720 84.0856841 20 BEND 5 4 9 2.1867934 125.2940338 21 BEND 6 5 8 1.7569746 100.6672296 22 TORSION 1 2 3 4 0.0000000 0.0000000 23 TORSION 1 6 5 4 0.0000000 0.0000000 24 TORSION 2 1 6 5 0.0000000 0.0000000 25 TORSION 2 3 4 5 0.0000000 0.0000000 26 TORSION 3 2 1 6 0.0000000 0.0000000 27 TORSION 3 4 5 6 0.0000000 0.0000000 28 TORSION 7 3 4 9 0.0000000 0.0000000 29 TORSION 8 5 4 9 0.0000000 0.0000017 30 PLA.BEND 1 2 3 7 0.0000000 0.0000000 31 PLA.BEND 1 6 5 8 0.0000000 0.0000000 32 PLA.BEND 2 3 4 9 0.0000000 0.0000000 33 PLA.BEND 3 4 5 8 0.0000000 0.0000000 34 PLA.BEND 5 4 3 7 0.0000000 0.0000000 35 PLA.BEND 6 5 4 9 0.0000000 0.0000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ HYDROGEN OXYGEN CARBON CARBON 1 HYDROGEN 0.0000000 2.0430073 * 3.3335197 3.9586772 2 OXYGEN 2.0430073 * 0.0000000 1.3631303 * 2.3668224 * 3 CARBON 3.3335197 1.3631303 * 0.0000000 1.3324597 * 4 CARBON 3.9586772 2.3668224 * 1.3324597 * 0.0000000 5 CARBON 1.8640978 * 1.5560036 * 2.1594275 * 2.2669959 * 6 OXYGEN 0.9536115 * 2.2172223 * 3.2692697 3.5665428 7 HYDROGEN 4.0680783 2.0298576 * 1.0835755 * 2.1516750 * 8 HYDROGEN 2.6781455 * 2.5848950 * 2.8414776 * 2.4070611 * 9 HYDROGEN 4.8168254 3.3938291 2.3701204 * 1.0537629 * CARBON OXYGEN HYDROGEN HYDROGEN 1 HYDROGEN 1.8640978 * 0.9536115 * 4.0680783 2.6781455 * 2 OXYGEN 1.5560036 * 2.2172223 * 2.0298576 * 2.5848950 * 3 CARBON 2.1594275 * 3.2692697 1.0835755 * 2.8414776 * 4 CARBON 2.2669959 * 3.5665428 2.1516750 * 2.4070611 * 5 CARBON 0.0000000 1.3023925 * 3.1874570 1.0757568 * 6 OXYGEN 1.3023925 * 0.0000000 4.1833744 1.8363451 * 7 HYDROGEN 3.1874570 4.1833744 0.0000000 3.9238322 8 HYDROGEN 1.0757568 * 1.8363451 * 3.9238322 0.0000000 9 HYDROGEN 3.0016897 4.2845257 3.0550590 2.7729437 * HYDROGEN 1 HYDROGEN 4.8168254 2 OXYGEN 3.3938291 3 CARBON 2.3701204 * 4 CARBON 1.0537629 * 5 CARBON 3.0016897 6 OXYGEN 4.2845257 7 HYDROGEN 3.0550590 8 HYDROGEN 2.7729437 * 9 HYDROGEN 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.10 , TOTAL = 9379.6 SECONDS ( 156.3 MIN) WALL CLOCK TIME: STEP = 0.21 , TOTAL = 17835.4 SECONDS ( 297.3 MIN) CPU UTILIZATION: STEP = 47.89%, TOTAL = 52.59% CONDITION NUMBER OF OVERLAP MATRIX IS: 3.21443702E+00 ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.25 , TOTAL = 9379.9 SECONDS ( 156.3 MIN) WALL CLOCK TIME: STEP = 0.49 , TOTAL = 17835.9 SECONDS ( 297.3 MIN) CPU UTILIZATION: STEP = 50.63%, TOTAL = 52.59% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.189610174 -265.189610174 0.003858 4.486E-05 1 0.0000 2 -265.189736598 -0.000126425 0.001937 3.028E-05 1 0.0000 3 -265.189758965 -0.000022366 0.000585 8.544E-06 1 0.0000 4 -265.189761293 -0.000002328 0.000302 8.539E-06 1 0.0000 5 -265.189761978 -0.000000685 0.000067 3.707E-06 1 0.0000 6 -265.189762052 -0.000000075 0.000042 3.144E-06 1 0.0000 7 -265.189762077 -0.000000025 0.000023 3.262E-06 1 0.0000 8 -265.189762088 -0.000000011 0.000013 1.307E-06 1 0.0000 9 -265.189762092 -0.000000004 0.000011 2.565E-07 1 0.0000 10 -265.189762093 -0.000000001 0.000004 1.040E-08 1 0.0000 11 -265.189762093 0.000000000 0.000001 2.360E-10 1 0.0000 12 -265.189762093 0.000000000 0.000000 6.256E-11 1 0.0000 13 -265.189762093 0.000000000 0.000000 1.775E-11 1 0.0000 14 -265.189762093 0.000000000 0.000000 5.035E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1897620933 AFTER 14 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 13.51 , TOTAL = 9393.4 SECONDS ( 156.6 MIN) WALL CLOCK TIME: STEP = 27.25 , TOTAL = 17863.2 SECONDS ( 297.7 MIN) CPU UTILIZATION: STEP = 49.58%, TOTAL = 52.59% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.15 , TOTAL = 9393.5 SECONDS ( 156.6 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 17863.5 SECONDS ( 297.7 MIN) CPU UTILIZATION: STEP = 52.35%, TOTAL = 52.59% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.15 , TOTAL = 9393.7 SECONDS ( 156.6 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 17863.7 SECONDS ( 297.7 MIN) CPU UTILIZATION: STEP = 52.07%, TOTAL = 52.59% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.189829020 -265.189829020 0.000051 1.732E-08 1 0.0000 2 -265.189829040 -0.000000021 0.000024 3.089E-09 1 0.0000 3 -265.189829044 -0.000000004 0.000006 1.394E-09 1 0.0000 4 -265.189829045 -0.000000001 0.000003 4.468E-10 1 0.0000 5 -265.189829045 0.000000000 0.000001 1.175E-10 1 0.0000 6 -265.189829045 0.000000000 0.000000 1.361E-10 1 0.0000 7 -265.189829045 0.000000000 0.000000 6.507E-11 1 0.0000 8 -265.189829045 0.000000000 0.000000 5.174E-11 1 0.0000 9 -265.189829045 0.000000000 0.000000 2.408E-11 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1898290448 AFTER 9 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 8.84 , TOTAL = 9402.5 SECONDS ( 156.7 MIN) WALL CLOCK TIME: STEP = 18.98 , TOTAL = 17882.7 SECONDS ( 298.0 MIN) CPU UTILIZATION: STEP = 46.58%, TOTAL = 52.58% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.07 , TOTAL = 9402.6 SECONDS ( 156.7 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 17883.0 SECONDS ( 298.1 MIN) CPU UTILIZATION: STEP = 24.10%, TOTAL = 52.58% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.10 , TOTAL = 9402.7 SECONDS ( 156.7 MIN) WALL CLOCK TIME: STEP = 0.35 , TOTAL = 17883.4 SECONDS ( 298.1 MIN) CPU UTILIZATION: STEP = 28.49%, TOTAL = 52.58% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.189895921 -265.189895921 0.000051 1.728E-08 1 0.0000 2 -265.189895942 -0.000000021 0.000024 3.074E-09 1 0.0000 3 -265.189895946 -0.000000004 0.000006 1.397E-09 1 0.0000 4 -265.189895947 -0.000000001 0.000003 4.552E-10 1 0.0000 5 -265.189895947 0.000000000 0.000001 1.255E-10 1 0.0000 6 -265.189895947 0.000000000 0.000000 1.499E-10 1 0.0000 7 -265.189895947 0.000000000 0.000000 7.303E-11 1 0.0000 8 -265.189895947 0.000000000 0.000000 6.050E-11 1 0.0000 9 -265.189895947 0.000000000 0.000000 2.630E-11 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1898959466 AFTER 9 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 10.99 , TOTAL = 9413.7 SECONDS ( 156.9 MIN) WALL CLOCK TIME: STEP = 19.95 , TOTAL = 17903.3 SECONDS ( 298.4 MIN) CPU UTILIZATION: STEP = 55.10%, TOTAL = 52.58% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.34 , TOTAL = 9414.0 SECONDS ( 156.9 MIN) WALL CLOCK TIME: STEP = 0.34 , TOTAL = 17903.6 SECONDS ( 298.4 MIN) CPU UTILIZATION: STEP = 100.48%, TOTAL = 52.58% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.33 , TOTAL = 9414.4 SECONDS ( 156.9 MIN) WALL CLOCK TIME: STEP = 0.32 , TOTAL = 17904.0 SECONDS ( 298.4 MIN) CPU UTILIZATION: STEP = 103.11%, TOTAL = 52.58% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.189704691 -265.189704691 0.000081 4.024E-08 1 0.0000 2 -265.189704743 -0.000000052 0.000039 8.092E-09 1 0.0000 3 -265.189704753 -0.000000010 0.000011 3.981E-09 1 0.0000 4 -265.189704754 -0.000000001 0.000006 1.172E-09 1 0.0000 5 -265.189704754 0.000000000 0.000002 3.492E-10 1 0.0000 6 -265.189704754 0.000000000 0.000000 4.184E-10 1 0.0000 7 -265.189704754 0.000000000 0.000000 1.957E-10 1 0.0000 8 -265.189704754 0.000000000 0.000000 1.760E-10 1 0.0000 9 -265.189704754 0.000000000 0.000000 6.954E-11 1 0.0000 10 -265.189704754 0.000000000 0.000000 1.391E-11 1 0.0000 11 -265.189704754 0.000000000 0.000000 6.313E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1897047544 AFTER 11 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 10.32 , TOTAL = 9424.7 SECONDS ( 157.1 MIN) WALL CLOCK TIME: STEP = 22.41 , TOTAL = 17926.4 SECONDS ( 298.8 MIN) CPU UTILIZATION: STEP = 46.05%, TOTAL = 52.57% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.12 , TOTAL = 9424.8 SECONDS ( 157.1 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 17926.7 SECONDS ( 298.8 MIN) CPU UTILIZATION: STEP = 41.75%, TOTAL = 52.57% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.16 , TOTAL = 9425.0 SECONDS ( 157.1 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 17926.9 SECONDS ( 298.8 MIN) CPU UTILIZATION: STEP = 55.54%, TOTAL = 52.57% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.189647335 -265.189647335 0.000027 5.646E-09 1 0.0000 2 -265.189647341 -0.000000005 0.000010 8.814E-10 1 0.0000 3 -265.189647341 -0.000000001 0.000002 2.812E-10 1 0.0000 4 -265.189647341 0.000000000 0.000001 6.332E-11 1 0.0000 5 -265.189647342 0.000000000 0.000001 7.787E-12 1 0.0000 6 -265.189647341 0.000000000 0.000000 7.315E-12 1 0.0000 7 -265.189647342 0.000000000 0.000000 3.464E-12 1 0.0000 8 -265.189647341 0.000000000 0.000000 1.164E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1896473415 AFTER 8 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 8.36 , TOTAL = 9433.3 SECONDS ( 157.2 MIN) WALL CLOCK TIME: STEP = 16.50 , TOTAL = 17943.4 SECONDS ( 299.1 MIN) CPU UTILIZATION: STEP = 50.68%, TOTAL = 52.57% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.32 , TOTAL = 9433.6 SECONDS ( 157.2 MIN) WALL CLOCK TIME: STEP = 0.31 , TOTAL = 17943.8 SECONDS ( 299.1 MIN) CPU UTILIZATION: STEP = 102.58%, TOTAL = 52.57% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.29 , TOTAL = 9433.9 SECONDS ( 157.2 MIN) WALL CLOCK TIME: STEP = 0.28 , TOTAL = 17944.0 SECONDS ( 299.1 MIN) CPU UTILIZATION: STEP = 104.29%, TOTAL = 52.57% Norm(a2) = 0.1985156252 Norm(b2) = 0.2109572250 Norm(a1) = 0.2038732912 Norm(b1) = 0.2139010758 Alpha(a2,b2) = 0.3762093863 Alpha(a1,b1) = 0.3874084196 Alpha(a1,a2) = 0.9990961915 Alpha(b1,b2) = 0.9994779384 Alpha(a1,b2) = 0.3920514915 Alpha(a2,b1) = 0.3703724704 Lambda 1 = 0.1956463802 Lambda 2 = 0.7545245225 Lambda sc = 0.0000000000 Lambda = 0.1956463802 DELTA ENERGY IS 0.012899389182 NSERCH=154 ENERGY= -265.2700907 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 HYDROGEN 1.0 0.0073620 -0.0007837 0.0000000 2 OXYGEN 8.0 0.0695545 0.1144916 0.0000000 3 CARBON 6.0 -0.0618918 0.0127737 0.0000000 4 CARBON 6.0 0.0212714 -0.0212491 0.0000000 5 CARBON 6.0 -0.0049446 -0.0688983 0.0000000 6 OXYGEN 8.0 0.0160956 -0.0468945 0.0000000 7 HYDROGEN 1.0 0.0011197 -0.0131102 0.0000000 8 HYDROGEN 1.0 -0.0291581 0.0168053 0.0000000 9 HYDROGEN 1.0 -0.0194087 0.0068653 0.0000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 SYM.CRD. 2.1845445 0.0034711 2 SYM.CRD. -0.3206510 -0.0243980 3 SYM.CRD. 0.1403629 -0.0295236 4 SYM.CRD. -0.4125101 0.1383363 5 SYM.CRD. -3.3914368 -0.0097308 6 SYM.CRD. -1.4978145 0.0867331 7 SYM.CRD. 0.0000000 0.0000000 8 SYM.CRD. 0.0000000 0.0000000 9 SYM.CRD. -0.6296038 -0.0908153 10 SYM.CRD. 0.2964534 -0.0112817 11 SYM.CRD. 0.0000000 0.0000000 12 SYM.CRD. -0.7263836 0.0399677 13 SYM.CRD. -0.0406825 0.0480231 14 SYM.CRD. 0.2685591 0.0150714 15 SYM.CRD. -0.0764581 0.0209026 16 SYM.CRD. -0.1851225 -0.0486893 17 SYM.CRD. 0.0700111 0.0165844 18 SYM.CRD. 0.0000000 0.0000000 19 SYM.CRD. 0.7592827 -0.0021039 20 SYM.CRD. 0.0000000 0.0000000 21 SYM.CRD. 0.0000000 0.0000000 MAXIMUM GRADIENT = 0.1383363 RMS GRADIENT = 0.0456830 HESSIAN UPDATED USING THE BFGS FORMULA RADIUS OF STEP TAKEN= 0.02890 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00004589 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000006 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000004 THE ROOT MEAN SQUARE ERROR IN ITERATION 5 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 6 IS 0.00000004 THE ROOT MEAN SQUARE ERROR IN ITERATION 7 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 8 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 9 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 10 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 11 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 12 IS 0.00000007 THE ROOT MEAN SQUARE ERROR IN ITERATION 13 IS 0.00000007 THE ROOT MEAN SQUARE ERROR IN ITERATION 14 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 15 IS 0.00000005 THE ROOT MEAN SQUARE ERROR IN ITERATION 16 IS 0.00000006 THE ROOT MEAN SQUARE ERROR IN ITERATION 17 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 18 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 19 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 20 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 21 IS 0.00000005 THE ROOT MEAN SQUARE ERROR IN ITERATION 22 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 23 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 24 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 25 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 26 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 27 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 28 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 29 IS 0.00000005 THE ROOT MEAN SQUARE ERROR IN ITERATION 30 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 31 IS 0.00000004 THE ROOT MEAN SQUARE ERROR IN ITERATION 32 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00357438 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.24622323 TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 1.17 , TOTAL = 9435.1 SECONDS ( 157.3 MIN) WALL CLOCK TIME: STEP = 1.18 , TOTAL = 17945.2 SECONDS ( 299.1 MIN) CPU UTILIZATION: STEP = 99.02%, TOTAL = 52.58% NSERCH= 155 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -1.4629141382 0.6947946007 0.0000000000 OXYGEN 8.0 0.1998012924 -0.4976063722 0.0000000000 CARBON 6.0 0.8806008512 -1.6823881096 0.0000000000 CARBON 6.0 0.2735391191 -2.8696554421 0.0000000000 CARBON 6.0 -1.2034313878 -1.1520161520 0.0000000000 OXYGEN 8.0 -1.9798264377 -0.1065968332 0.0000000000 HYDROGEN 1.0 1.9524328636 -1.5194808343 0.0000000000 HYDROGEN 1.0 -1.9287776785 -1.9439955360 0.0000000000 HYDROGEN 1.0 0.0115119592 -3.8899001914 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -1.4629141382 0.6947946007 0.0000000000 OXYGEN 8.0 0.1998012924 -0.4976063722 0.0000000000 CARBON 6.0 0.8806008512 -1.6823881096 0.0000000000 CARBON 6.0 0.2735391191 -2.8696554421 0.0000000000 CARBON 6.0 -1.2034313878 -1.1520161520 0.0000000000 OXYGEN 8.0 -1.9798264377 -0.1065968332 0.0000000000 HYDROGEN 1.0 1.9524328636 -1.5194808343 0.0000000000 HYDROGEN 1.0 -1.9287776785 -1.9439955360 0.0000000000 HYDROGEN 1.0 0.0115119592 -3.8899001914 0.0000000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 1 2 3.8665302 2.0460798 2 STRETCH 1 6 1.8021156 0.9536386 3 STRETCH 2 3 2.5822231 1.3664537 4 STRETCH 3 4 2.5198826 1.3334645 5 STRETCH 3 7 2.0487302 1.0841414 6 STRETCH 4 5 4.2808557 2.2653315 7 STRETCH 4 9 1.9905531 1.0533554 8 STRETCH 5 6 2.4607765 1.3021869 9 STRETCH 5 8 2.0294624 1.0739453 10 BEND 1 2 3 2.7144826 155.5283953 11 BEND 1 6 5 1.9299380 110.5773009 12 BEND 2 1 6 1.5215242 87.1769159 13 BEND 2 3 4 2.1473892 123.0363359 14 BEND 2 3 7 1.9415100 111.2403288 15 BEND 3 4 5 1.1828590 67.7728270 16 BEND 3 4 9 2.9203324 167.3227196 17 BEND 4 3 7 2.1942861 125.7233353 18 BEND 4 5 6 3.0701777 175.9082250 19 BEND 4 5 8 1.4517158 83.1771909 20 BEND 5 4 9 2.1799940 124.9044534 21 BEND 6 5 8 1.7612918 100.9145841 22 TORSION 1 2 3 4 0.0000000 0.0000000 23 TORSION 1 6 5 4 0.0000000 0.0000000 24 TORSION 2 1 6 5 0.0000000 0.0000000 25 TORSION 2 3 4 5 0.0000000 0.0000000 26 TORSION 3 2 1 6 0.0000000 0.0000000 27 TORSION 3 4 5 6 0.0000000 0.0000000 28 TORSION 7 3 4 9 0.0000000 0.0000000 29 TORSION 8 5 4 9 0.0000000 0.0000000 30 PLA.BEND 1 2 3 7 0.0000000 0.0000000 31 PLA.BEND 1 6 5 8 0.0000000 0.0000000 32 PLA.BEND 2 3 4 9 0.0000000 0.0000000 33 PLA.BEND 3 4 5 8 0.0000000 0.0000000 34 PLA.BEND 5 4 3 7 0.0000000 0.0000000 35 PLA.BEND 6 5 4 9 0.0000000 0.0000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ HYDROGEN OXYGEN CARBON CARBON 1 HYDROGEN 0.0000000 2.0460798 * 3.3381222 3.9649179 2 OXYGEN 2.0460798 * 0.0000000 1.3664537 * 2.3731949 * 3 CARBON 3.3381222 1.3664537 * 0.0000000 1.3334645 * 4 CARBON 3.9649179 2.3731949 * 1.3334645 * 0.0000000 5 CARBON 1.8649507 * 1.5483262 * 2.1504615 * 2.2653315 * 6 OXYGEN 0.9536386 * 2.2144222 * 3.2657560 3.5654101 7 HYDROGEN 4.0703330 2.0287792 * 1.0841414 * 2.1544502 * 8 HYDROGEN 2.6795974 * 2.5734976 * 2.8215326 * 2.3889423 * 9 HYDROGEN 4.8159484 3.3975153 2.3724302 * 1.0533554 * CARBON OXYGEN HYDROGEN HYDROGEN 1 HYDROGEN 1.8649507 * 0.9536386 * 4.0703330 2.6795974 * 2 OXYGEN 1.5483262 * 2.2144222 * 2.0287792 * 2.5734976 * 3 CARBON 2.1504615 * 3.2657560 1.0841414 * 2.8215326 * 4 CARBON 2.2653315 * 3.5654101 2.1544502 * 2.3889423 * 5 CARBON 0.0000000 1.3021869 * 3.1771858 1.0739453 * 6 OXYGEN 1.3021869 * 0.0000000 4.1783854 1.8381077 * 7 HYDROGEN 3.1771858 4.1783854 0.0000000 3.9043576 8 HYDROGEN 1.0739453 * 1.8381077 * 3.9043576 0.0000000 9 HYDROGEN 2.9953458 * 4.2753728 3.0636680 2.7479572 * HYDROGEN 1 HYDROGEN 4.8159484 2 OXYGEN 3.3975153 3 CARBON 2.3724302 * 4 CARBON 1.0533554 * 5 CARBON 2.9953458 * 6 OXYGEN 4.2753728 7 HYDROGEN 3.0636680 8 HYDROGEN 2.7479572 * 9 HYDROGEN 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.21 , TOTAL = 9435.3 SECONDS ( 157.3 MIN) WALL CLOCK TIME: STEP = 0.21 , TOTAL = 17945.4 SECONDS ( 299.1 MIN) CPU UTILIZATION: STEP = 100.71%, TOTAL = 52.58% CONDITION NUMBER OF OVERLAP MATRIX IS: 3.21443977E+00 ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.50 , TOTAL = 9435.8 SECONDS ( 157.3 MIN) WALL CLOCK TIME: STEP = 0.49 , TOTAL = 17945.9 SECONDS ( 299.1 MIN) CPU UTILIZATION: STEP = 101.05%, TOTAL = 52.58% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.189746766 -265.189746766 0.003374 3.539E-05 1 0.0000 2 -265.189846394 -0.000099628 0.001727 2.400E-05 1 0.0000 3 -265.189864210 -0.000017816 0.000532 6.703E-06 1 0.0000 4 -265.189865996 -0.000001786 0.000256 6.615E-06 1 0.0000 5 -265.189866520 -0.000000524 0.000053 2.790E-06 1 0.0000 6 -265.189866574 -0.000000054 0.000034 2.786E-06 1 0.0000 7 -265.189866593 -0.000000019 0.000021 2.500E-06 1 0.0000 8 -265.189866601 -0.000000009 0.000012 1.125E-06 1 0.0000 9 -265.189866605 -0.000000003 0.000009 1.707E-07 1 0.0000 10 -265.189866605 -0.000000001 0.000004 6.857E-09 1 0.0000 11 -265.189866606 0.000000000 0.000001 1.432E-10 1 0.0000 12 -265.189866606 0.000000000 0.000000 4.253E-11 1 0.0000 13 -265.189866606 0.000000000 0.000000 1.271E-11 1 0.0000 14 -265.189866606 0.000000000 0.000000 3.309E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1898666056 AFTER 14 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 15.27 , TOTAL = 9451.1 SECONDS ( 157.5 MIN) WALL CLOCK TIME: STEP = 27.93 , TOTAL = 17973.8 SECONDS ( 299.6 MIN) CPU UTILIZATION: STEP = 54.68%, TOTAL = 52.58% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.14 , TOTAL = 9451.2 SECONDS ( 157.5 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 17974.1 SECONDS ( 299.6 MIN) CPU UTILIZATION: STEP = 48.50%, TOTAL = 52.58% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.16 , TOTAL = 9451.4 SECONDS ( 157.5 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 17974.4 SECONDS ( 299.6 MIN) CPU UTILIZATION: STEP = 55.54%, TOTAL = 52.58% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.189934018 -265.189934018 0.000051 1.703E-08 1 0.0000 2 -265.189934038 -0.000000021 0.000024 3.015E-09 1 0.0000 3 -265.189934042 -0.000000004 0.000006 1.311E-09 1 0.0000 4 -265.189934043 0.000000000 0.000003 4.022E-10 1 0.0000 5 -265.189934043 0.000000000 0.000001 1.064E-10 1 0.0000 6 -265.189934043 0.000000000 0.000000 1.244E-10 1 0.0000 7 -265.189934043 0.000000000 0.000000 5.711E-11 1 0.0000 8 -265.189934043 0.000000000 0.000000 4.665E-11 1 0.0000 9 -265.189934043 0.000000000 0.000000 2.303E-11 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1899340428 AFTER 9 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 9.43 , TOTAL = 9460.8 SECONDS ( 157.7 MIN) WALL CLOCK TIME: STEP = 19.03 , TOTAL = 17993.4 SECONDS ( 299.9 MIN) CPU UTILIZATION: STEP = 49.56%, TOTAL = 52.58% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.31 , TOTAL = 9461.1 SECONDS ( 157.7 MIN) WALL CLOCK TIME: STEP = 0.31 , TOTAL = 17993.8 SECONDS ( 299.9 MIN) CPU UTILIZATION: STEP = 98.53%, TOTAL = 52.58% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.32 , TOTAL = 9461.4 SECONDS ( 157.7 MIN) WALL CLOCK TIME: STEP = 0.32 , TOTAL = 17994.1 SECONDS ( 299.9 MIN) CPU UTILIZATION: STEP = 100.30%, TOTAL = 52.58% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.190001404 -265.190001404 0.000051 1.699E-08 1 0.0000 2 -265.190001425 -0.000000021 0.000024 3.014E-09 1 0.0000 3 -265.190001428 -0.000000004 0.000006 1.351E-09 1 0.0000 4 -265.190001429 0.000000000 0.000003 4.324E-10 1 0.0000 5 -265.190001429 0.000000000 0.000001 1.194E-10 1 0.0000 6 -265.190001429 0.000000000 0.000000 1.441E-10 1 0.0000 7 -265.190001429 0.000000000 0.000000 6.723E-11 1 0.0000 8 -265.190001429 0.000000000 0.000000 5.692E-11 1 0.0000 9 -265.190001429 0.000000000 0.000000 2.553E-11 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1900014290 AFTER 9 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 9.97 , TOTAL = 9471.4 SECONDS ( 157.9 MIN) WALL CLOCK TIME: STEP = 17.24 , TOTAL = 18011.3 SECONDS ( 300.2 MIN) CPU UTILIZATION: STEP = 57.83%, TOTAL = 52.59% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.28 , TOTAL = 9471.7 SECONDS ( 157.9 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 18011.6 SECONDS ( 300.2 MIN) CPU UTILIZATION: STEP = 97.33%, TOTAL = 52.59% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.30 , TOTAL = 9472.0 SECONDS ( 157.9 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 18011.9 SECONDS ( 300.2 MIN) CPU UTILIZATION: STEP = 104.49%, TOTAL = 52.59% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.189809520 -265.189809520 0.000080 3.949E-08 1 0.0000 2 -265.189809572 -0.000000051 0.000039 7.921E-09 1 0.0000 3 -265.189809581 -0.000000010 0.000011 3.840E-09 1 0.0000 4 -265.189809583 -0.000000001 0.000006 1.112E-09 1 0.0000 5 -265.189809583 0.000000000 0.000002 3.318E-10 1 0.0000 6 -265.189809583 0.000000000 0.000000 3.992E-10 1 0.0000 7 -265.189809583 0.000000000 0.000000 1.788E-10 1 0.0000 8 -265.189809583 0.000000000 0.000000 1.645E-10 1 0.0000 9 -265.189809583 0.000000000 0.000000 6.789E-11 1 0.0000 10 -265.189809583 0.000000000 0.000000 1.506E-11 1 0.0000 11 -265.189809583 0.000000000 0.000000 6.482E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1898095830 AFTER 11 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 11.18 , TOTAL = 9483.2 SECONDS ( 158.1 MIN) WALL CLOCK TIME: STEP = 21.77 , TOTAL = 18033.7 SECONDS ( 300.6 MIN) CPU UTILIZATION: STEP = 51.35%, TOTAL = 52.59% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.16 , TOTAL = 9483.3 SECONDS ( 158.1 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 18034.0 SECONDS ( 300.6 MIN) CPU UTILIZATION: STEP = 55.43%, TOTAL = 52.59% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.15 , TOTAL = 9483.5 SECONDS ( 158.1 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 18034.2 SECONDS ( 300.6 MIN) CPU UTILIZATION: STEP = 52.07%, TOTAL = 52.59% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.189752481 -265.189752481 0.000028 5.613E-09 1 0.0000 2 -265.189752486 -0.000000005 0.000010 8.803E-10 1 0.0000 3 -265.189752487 -0.000000001 0.000002 2.811E-10 1 0.0000 4 -265.189752487 0.000000000 0.000001 6.226E-11 1 0.0000 5 -265.189752487 0.000000000 0.000001 7.443E-12 1 0.0000 6 -265.189752487 0.000000000 0.000000 7.275E-12 1 0.0000 7 -265.189752487 0.000000000 0.000000 3.327E-12 1 0.0000 8 -265.189752487 0.000000000 0.000000 1.112E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1897524870 AFTER 8 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 7.04 , TOTAL = 9490.5 SECONDS ( 158.2 MIN) WALL CLOCK TIME: STEP = 17.04 , TOTAL = 18051.3 SECONDS ( 300.9 MIN) CPU UTILIZATION: STEP = 41.32%, TOTAL = 52.58% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.15 , TOTAL = 9490.7 SECONDS ( 158.2 MIN) WALL CLOCK TIME: STEP = 0.31 , TOTAL = 18051.6 SECONDS ( 300.9 MIN) CPU UTILIZATION: STEP = 47.68%, TOTAL = 52.58% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.16 , TOTAL = 9490.8 SECONDS ( 158.2 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 18051.9 SECONDS ( 300.9 MIN) CPU UTILIZATION: STEP = 55.54%, TOTAL = 52.58% Norm(a2) = 0.2031759445 Norm(b2) = 0.2135873004 Norm(a1) = 0.1985156252 Norm(b1) = 0.2109572250 Alpha(a2,b2) = 0.3865091029 Alpha(a1,b1) = 0.3762093863 Alpha(a1,a2) = 0.9993024958 Alpha(b1,b2) = 0.9995796146 Alpha(a1,b2) = 0.3714675938 Alpha(a2,b1) = 0.3903119366 Lambda 1 = 0.2192831499 Lambda 2 = 0.6656694000 Lambda sc = 0.0000000000 Lambda = 0.2192831499 DELTA ENERGY IS 0.013969224262 NSERCH=155 ENERGY= -265.2697692 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 HYDROGEN 1.0 0.0074783 -0.0003010 0.0000000 2 OXYGEN 8.0 0.0688079 0.1203481 0.0000000 3 CARBON 6.0 -0.0622155 0.0109476 0.0000000 4 CARBON 6.0 0.0160120 -0.0206831 0.0000000 5 CARBON 6.0 -0.0026978 -0.0725324 0.0000000 6 OXYGEN 8.0 0.0186323 -0.0489818 0.0000000 7 HYDROGEN 1.0 0.0014029 -0.0123844 0.0000000 8 HYDROGEN 1.0 -0.0291384 0.0166968 0.0000000 9 HYDROGEN 1.0 -0.0182817 0.0068902 0.0000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 SYM.CRD. 2.1806294 0.0025434 2 SYM.CRD. -0.3313246 -0.0268146 3 SYM.CRD. 0.1359186 -0.0337353 4 SYM.CRD. -0.4160129 0.1416362 5 SYM.CRD. -3.3931746 -0.0102948 6 SYM.CRD. -1.4997229 0.0896575 7 SYM.CRD. 0.0000000 0.0000000 8 SYM.CRD. 0.0000000 0.0000000 9 SYM.CRD. -0.6311245 -0.0914028 10 SYM.CRD. 0.2996847 -0.0096632 11 SYM.CRD. 0.0000000 0.0000000 12 SYM.CRD. -0.7279027 0.0439981 13 SYM.CRD. -0.0400494 0.0498310 14 SYM.CRD. 0.2704918 0.0168318 15 SYM.CRD. -0.0786689 0.0200644 16 SYM.CRD. -0.1890295 -0.0514410 17 SYM.CRD. 0.0703279 0.0149030 18 SYM.CRD. 0.0000000 0.0000000 19 SYM.CRD. 0.7644311 -0.0044872 20 SYM.CRD. 0.0000000 0.0000000 21 SYM.CRD. 0.0000000 0.0000000 MAXIMUM GRADIENT = 0.1416362 RMS GRADIENT = 0.0470612 HESSIAN UPDATED USING THE BFGS FORMULA RADIUS OF STEP TAKEN= 0.02472 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00003387 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000006 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000004 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 5 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 6 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 7 IS 0.00000005 THE ROOT MEAN SQUARE ERROR IN ITERATION 8 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 9 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 10 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 11 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 12 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 13 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 14 IS 0.00000004 THE ROOT MEAN SQUARE ERROR IN ITERATION 15 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 16 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 17 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 18 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 19 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 20 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 21 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 22 IS 0.00000004 THE ROOT MEAN SQUARE ERROR IN ITERATION 23 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 24 IS 0.00000007 THE ROOT MEAN SQUARE ERROR IN ITERATION 25 IS 0.00000005 THE ROOT MEAN SQUARE ERROR IN ITERATION 26 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 27 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 28 IS 0.00000007 THE ROOT MEAN SQUARE ERROR IN ITERATION 29 IS 0.00000005 THE ROOT MEAN SQUARE ERROR IN ITERATION 30 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 31 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 32 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 33 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 34 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 35 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 36 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 37 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 38 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 39 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 40 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 41 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 42 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 43 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 44 IS 0.00000007 THE ROOT MEAN SQUARE ERROR IN ITERATION 45 IS 0.00000004 THE ROOT MEAN SQUARE ERROR IN ITERATION 46 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 47 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 48 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 49 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 50 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 51 IS 0.00000004 THE ROOT MEAN SQUARE ERROR IN ITERATION 52 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 53 IS 0.00000004 THE ROOT MEAN SQUARE ERROR IN ITERATION 54 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 55 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 56 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 57 IS 0.00000005 THE ROOT MEAN SQUARE ERROR IN ITERATION 58 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 59 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 60 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 61 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 62 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 63 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 64 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 65 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 66 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 67 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 68 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 69 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 70 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 71 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 72 IS 0.00000004 THE ROOT MEAN SQUARE ERROR IN ITERATION 73 IS 0.00000006 THE ROOT MEAN SQUARE ERROR IN ITERATION 74 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 75 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 76 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 77 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 78 IS 0.00000004 THE ROOT MEAN SQUARE ERROR IN ITERATION 79 IS 0.00000006 THE ROOT MEAN SQUARE ERROR IN ITERATION 80 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 81 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 82 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 83 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 84 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 85 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 86 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 87 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 88 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 89 IS 0.00000004 THE ROOT MEAN SQUARE ERROR IN ITERATION 90 IS 0.00000004 THE ROOT MEAN SQUARE ERROR IN ITERATION 91 IS 0.00000005 THE ROOT MEAN SQUARE ERROR IN ITERATION 92 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 93 IS 0.00000005 THE ROOT MEAN SQUARE ERROR IN ITERATION 94 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 95 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00305403 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.24669177 TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 1.97 , TOTAL = 9492.8 SECONDS ( 158.2 MIN) WALL CLOCK TIME: STEP = 3.97 , TOTAL = 18055.9 SECONDS ( 300.9 MIN) CPU UTILIZATION: STEP = 49.67%, TOTAL = 52.57% NSERCH= 156 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -1.4572071524 0.6933517858 0.0000000000 OXYGEN 8.0 0.2012519304 -0.5006159327 0.0000000000 CARBON 6.0 0.8831229817 -1.6815125993 0.0000000000 CARBON 6.0 0.2750758551 -2.8672934173 0.0000000000 CARBON 6.0 -1.2096390210 -1.1543387185 0.0000000000 OXYGEN 8.0 -1.9799835287 -0.1041925198 0.0000000000 HYDROGEN 1.0 1.9550363454 -1.5223406877 0.0000000000 HYDROGEN 1.0 -1.9435973463 -1.9404579274 0.0000000000 HYDROGEN 1.0 0.0230766333 -3.8904237974 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -1.4572071524 0.6933517858 0.0000000000 OXYGEN 8.0 0.2012519304 -0.5006159327 0.0000000000 CARBON 6.0 0.8831229817 -1.6815125993 0.0000000000 CARBON 6.0 0.2750758551 -2.8672934173 0.0000000000 CARBON 6.0 -1.2096390210 -1.1543387185 0.0000000000 OXYGEN 8.0 -1.9799835287 -0.1041925198 0.0000000000 HYDROGEN 1.0 1.9550363454 -1.5223406877 0.0000000000 HYDROGEN 1.0 -1.9435973463 -1.9404579274 0.0000000000 HYDROGEN 1.0 0.0230766333 -3.8904237974 0.0000000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 1 2 3.8617259 2.0435375 2 STRETCH 1 6 1.8020616 0.9536100 3 STRETCH 2 3 2.5768720 1.3636220 4 STRETCH 3 4 2.5182309 1.3325905 5 STRETCH 3 7 2.0478335 1.0836669 6 STRETCH 4 5 4.2837183 2.2668463 7 STRETCH 4 9 1.9912183 1.0537074 8 STRETCH 5 6 2.4611733 1.3023969 9 STRETCH 5 8 2.0323810 1.0754898 10 BEND 1 2 3 2.7184202 155.7540053 11 BEND 1 6 5 1.9284772 110.4936019 12 BEND 2 1 6 1.5270418 87.4930494 13 BEND 2 3 4 2.1441222 122.8491503 14 BEND 2 3 7 1.9470299 111.5565957 15 BEND 3 4 5 1.1879630 68.0652644 16 BEND 3 4 9 2.9092671 166.6887258 17 BEND 4 3 7 2.1920333 125.5942540 18 BEND 4 5 6 3.0603463 175.3449287 19 BEND 4 5 8 1.4652391 83.9520155 20 BEND 5 4 9 2.1859552 125.2460098 21 BEND 6 5 8 1.7575999 100.7030558 22 TORSION 1 2 3 4 0.0000000 0.0000000 23 TORSION 1 6 5 4 0.0000000 0.0000000 24 TORSION 2 1 6 5 0.0000000 0.0000000 25 TORSION 2 3 4 5 0.0000000 0.0000000 26 TORSION 3 2 1 6 0.0000000 0.0000000 27 TORSION 3 4 5 6 0.0000000 0.0000000 28 TORSION 7 3 4 9 0.0000000 0.0000000 29 TORSION 8 5 4 9 0.0000000 0.0000000 30 PLA.BEND 1 2 3 7 0.0000000 0.0000000 31 PLA.BEND 1 6 5 8 0.0000000 0.0000000 32 PLA.BEND 2 3 4 9 0.0000000 0.0000000 33 PLA.BEND 3 4 5 8 0.0000000 0.0000000 34 PLA.BEND 5 4 3 7 0.0000000 0.0000000 35 PLA.BEND 6 5 4 9 0.0000000 0.0000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ HYDROGEN OXYGEN CARBON CARBON 1 HYDROGEN 0.0000000 2.0435375 * 3.3342354 3.9596715 2 OXYGEN 2.0435375 * 0.0000000 1.3636220 * 2.3678286 * 3 CARBON 3.3342354 1.3636220 * 0.0000000 1.3325905 * 4 CARBON 3.9596715 2.3678286 * 1.3325905 * 0.0000000 5 CARBON 1.8642023 * 1.5549813 * 2.1581393 * 2.2668463 * 6 OXYGEN 0.9536100 * 2.2169663 * 3.2688404 3.5665136 7 HYDROGEN 4.0685008 2.0296998 * 1.0836669 * 2.1520142 * 8 HYDROGEN 2.6783445 * 2.5833164 * 2.8385561 * 2.4044822 * 9 HYDROGEN 4.8168702 3.3944873 2.3704363 * 1.0537074 * CARBON OXYGEN HYDROGEN HYDROGEN 1 HYDROGEN 1.8642023 * 0.9536100 * 4.0685008 2.6783445 * 2 OXYGEN 1.5549813 * 2.2169663 * 2.0296998 * 2.5833164 * 3 CARBON 2.1581393 * 3.2688404 1.0836669 * 2.8385561 * 4 CARBON 2.2668463 * 3.5665136 2.1520142 * 2.4044822 * 5 CARBON 0.0000000 1.3023969 * 3.1859999 1.0754898 * 6 OXYGEN 1.3023969 * 0.0000000 4.1827653 1.8366259 * 7 HYDROGEN 3.1859999 4.1827653 0.0000000 3.9209905 8 HYDROGEN 1.0754898 * 1.8366259 * 3.9209905 0.0000000 9 HYDROGEN 3.0009581 4.2834329 3.0561881 2.7695078 * HYDROGEN 1 HYDROGEN 4.8168702 2 OXYGEN 3.3944873 3 CARBON 2.3704363 * 4 CARBON 1.0537074 * 5 CARBON 3.0009581 6 OXYGEN 4.2834329 7 HYDROGEN 3.0561881 8 HYDROGEN 2.7695078 * 9 HYDROGEN 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.11 , TOTAL = 9492.9 SECONDS ( 158.2 MIN) WALL CLOCK TIME: STEP = 0.21 , TOTAL = 18056.1 SECONDS ( 300.9 MIN) CPU UTILIZATION: STEP = 51.93%, TOTAL = 52.57% CONDITION NUMBER OF OVERLAP MATRIX IS: 3.21441061E+00 ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.25 , TOTAL = 9493.2 SECONDS ( 158.2 MIN) WALL CLOCK TIME: STEP = 0.49 , TOTAL = 18056.6 SECONDS ( 300.9 MIN) CPU UTILIZATION: STEP = 50.82%, TOTAL = 52.57% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.189678047 -265.189678047 0.002904 2.592E-05 1 0.0000 2 -265.189751092 -0.000073046 0.001471 1.751E-05 1 0.0000 3 -265.189764029 -0.000012937 0.000445 4.906E-06 1 0.0000 4 -265.189765372 -0.000001342 0.000228 4.951E-06 1 0.0000 5 -265.189765761 -0.000000390 0.000052 2.101E-06 1 0.0000 6 -265.189765804 -0.000000042 0.000032 1.810E-06 1 0.0000 7 -265.189765818 -0.000000014 0.000017 1.913E-06 1 0.0000 8 -265.189765824 -0.000000006 0.000010 7.447E-07 1 0.0000 9 -265.189765827 -0.000000002 0.000008 1.460E-07 1 0.0000 10 -265.189765827 -0.000000001 0.000003 5.537E-09 1 0.0000 11 -265.189765827 0.000000000 0.000001 1.391E-10 1 0.0000 12 -265.189765827 0.000000000 0.000000 3.685E-11 1 0.0000 13 -265.189765827 0.000000000 0.000000 1.011E-11 1 0.0000 14 -265.189765827 0.000000000 0.000000 2.846E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1897658273 AFTER 14 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 14.94 , TOTAL = 9508.1 SECONDS ( 158.5 MIN) WALL CLOCK TIME: STEP = 28.51 , TOTAL = 18085.1 SECONDS ( 301.4 MIN) CPU UTILIZATION: STEP = 52.40%, TOTAL = 52.57% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.14 , TOTAL = 9508.3 SECONDS ( 158.5 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 18085.4 SECONDS ( 301.4 MIN) CPU UTILIZATION: STEP = 48.51%, TOTAL = 52.57% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.16 , TOTAL = 9508.4 SECONDS ( 158.5 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 18085.6 SECONDS ( 301.4 MIN) CPU UTILIZATION: STEP = 55.53%, TOTAL = 52.57% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.189832820 -265.189832820 0.000051 1.727E-08 1 0.0000 2 -265.189832840 -0.000000021 0.000024 3.077E-09 1 0.0000 3 -265.189832844 -0.000000004 0.000006 1.382E-09 1 0.0000 4 -265.189832845 0.000000000 0.000003 4.396E-10 1 0.0000 5 -265.189832845 0.000000000 0.000001 1.158E-10 1 0.0000 6 -265.189832845 0.000000000 0.000000 1.341E-10 1 0.0000 7 -265.189832845 0.000000000 0.000000 6.356E-11 1 0.0000 8 -265.189832845 0.000000000 0.000000 5.079E-11 1 0.0000 9 -265.189832845 0.000000000 0.000000 2.381E-11 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1898328448 AFTER 9 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 9.30 , TOTAL = 9517.7 SECONDS ( 158.6 MIN) WALL CLOCK TIME: STEP = 19.01 , TOTAL = 18104.7 SECONDS ( 301.7 MIN) CPU UTILIZATION: STEP = 48.92%, TOTAL = 52.57% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.16 , TOTAL = 9517.9 SECONDS ( 158.6 MIN) WALL CLOCK TIME: STEP = 0.31 , TOTAL = 18105.0 SECONDS ( 301.7 MIN) CPU UTILIZATION: STEP = 50.87%, TOTAL = 52.57% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.18 , TOTAL = 9518.0 SECONDS ( 158.6 MIN) WALL CLOCK TIME: STEP = 0.33 , TOTAL = 18105.3 SECONDS ( 301.8 MIN) CPU UTILIZATION: STEP = 54.21%, TOTAL = 52.57% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.189899787 -265.189899787 0.000051 1.723E-08 1 0.0000 2 -265.189899808 -0.000000021 0.000024 3.064E-09 1 0.0000 3 -265.189899812 -0.000000004 0.000006 1.390E-09 1 0.0000 4 -265.189899812 -0.000000001 0.000003 4.513E-10 1 0.0000 5 -265.189899812 0.000000000 0.000001 1.245E-10 1 0.0000 6 -265.189899812 0.000000000 0.000000 1.488E-10 1 0.0000 7 -265.189899812 0.000000000 0.000000 7.182E-11 1 0.0000 8 -265.189899812 0.000000000 0.000000 5.975E-11 1 0.0000 9 -265.189899812 0.000000000 0.000000 2.608E-11 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1898998122 AFTER 9 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 8.92 , TOTAL = 9527.0 SECONDS ( 158.8 MIN) WALL CLOCK TIME: STEP = 18.28 , TOTAL = 18123.6 SECONDS ( 302.1 MIN) CPU UTILIZATION: STEP = 48.81%, TOTAL = 52.57% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.31 , TOTAL = 9527.3 SECONDS ( 158.8 MIN) WALL CLOCK TIME: STEP = 0.32 , TOTAL = 18123.9 SECONDS ( 302.1 MIN) CPU UTILIZATION: STEP = 97.94%, TOTAL = 52.57% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.32 , TOTAL = 9527.6 SECONDS ( 158.8 MIN) WALL CLOCK TIME: STEP = 0.30 , TOTAL = 18124.2 SECONDS ( 302.1 MIN) CPU UTILIZATION: STEP = 106.29%, TOTAL = 52.57% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.189708463 -265.189708463 0.000081 4.011E-08 1 0.0000 2 -265.189708515 -0.000000052 0.000039 8.066E-09 1 0.0000 3 -265.189708525 -0.000000010 0.000011 3.961E-09 1 0.0000 4 -265.189708526 -0.000000001 0.000006 1.162E-09 1 0.0000 5 -265.189708526 0.000000000 0.000002 3.464E-10 1 0.0000 6 -265.189708526 0.000000000 0.000000 4.152E-10 1 0.0000 7 -265.189708526 0.000000000 0.000000 1.927E-10 1 0.0000 8 -265.189708526 0.000000000 0.000000 1.739E-10 1 0.0000 9 -265.189708526 0.000000000 0.000000 6.912E-11 1 0.0000 10 -265.189708526 0.000000000 0.000000 1.408E-11 1 0.0000 11 -265.189708526 0.000000000 0.000000 6.351E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1897085263 AFTER 11 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 12.39 , TOTAL = 9540.0 SECONDS ( 159.0 MIN) WALL CLOCK TIME: STEP = 23.47 , TOTAL = 18147.7 SECONDS ( 302.5 MIN) CPU UTILIZATION: STEP = 52.80%, TOTAL = 52.57% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.29 , TOTAL = 9540.3 SECONDS ( 159.0 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 18148.0 SECONDS ( 302.5 MIN) CPU UTILIZATION: STEP = 100.19%, TOTAL = 52.57% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.33 , TOTAL = 9540.6 SECONDS ( 159.0 MIN) WALL CLOCK TIME: STEP = 0.32 , TOTAL = 18148.3 SECONDS ( 302.5 MIN) CPU UTILIZATION: STEP = 103.74%, TOTAL = 52.57% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.189651145 -265.189651145 0.000027 5.638E-09 1 0.0000 2 -265.189651150 -0.000000005 0.000010 8.821E-10 1 0.0000 3 -265.189651151 -0.000000001 0.000002 2.818E-10 1 0.0000 4 -265.189651151 0.000000000 0.000001 6.325E-11 1 0.0000 5 -265.189651151 0.000000000 0.000001 7.709E-12 1 0.0000 6 -265.189651151 0.000000000 0.000000 7.298E-12 1 0.0000 7 -265.189651151 0.000000000 0.000000 3.405E-12 1 0.0000 8 -265.189651151 0.000000000 0.000000 1.141E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1896511513 AFTER 8 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 8.16 , TOTAL = 9548.8 SECONDS ( 159.1 MIN) WALL CLOCK TIME: STEP = 16.34 , TOTAL = 18164.6 SECONDS ( 302.7 MIN) CPU UTILIZATION: STEP = 49.94%, TOTAL = 52.57% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.12 , TOTAL = 9548.9 SECONDS ( 159.1 MIN) WALL CLOCK TIME: STEP = 0.35 , TOTAL = 18165.0 SECONDS ( 302.7 MIN) CPU UTILIZATION: STEP = 34.42%, TOTAL = 52.57% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.12 , TOTAL = 9549.0 SECONDS ( 159.2 MIN) WALL CLOCK TIME: STEP = 0.33 , TOTAL = 18165.3 SECONDS ( 302.8 MIN) CPU UTILIZATION: STEP = 36.35%, TOTAL = 52.57% Norm(a2) = 0.1991122423 Norm(b2) = 0.2114077133 Norm(a1) = 0.2031759445 Norm(b1) = 0.2135873004 Alpha(a2,b2) = 0.3784757126 Alpha(a1,b1) = 0.3865091029 Alpha(a1,a2) = 0.9994838831 Alpha(b1,b2) = 0.9996920804 Alpha(a1,b2) = 0.3904970022 Alpha(a2,b1) = 0.3737956161 Lambda 1 = 0.1984534279 Lambda 2 = 0.7414261320 Lambda sc = 0.0000000000 Lambda = 0.1984534279 DELTA ENERGY IS 0.013037789562 NSERCH=156 ENERGY= -265.2700495 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 HYDROGEN 1.0 0.0073736 -0.0007314 0.0000000 2 OXYGEN 8.0 0.0695704 0.1152962 0.0000000 3 CARBON 6.0 -0.0620006 0.0125969 0.0000000 4 CARBON 6.0 0.0205620 -0.0212221 0.0000000 5 CARBON 6.0 -0.0046521 -0.0694809 0.0000000 6 OXYGEN 8.0 0.0163785 -0.0470917 0.0000000 7 HYDROGEN 1.0 0.0011643 -0.0130179 0.0000000 8 HYDROGEN 1.0 -0.0291418 0.0167848 0.0000000 9 HYDROGEN 1.0 -0.0192543 0.0068661 0.0000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 SYM.CRD. 2.1839903 0.0033477 2 SYM.CRD. -0.3220839 -0.0247281 3 SYM.CRD. 0.1397097 -0.0300736 4 SYM.CRD. -0.4130346 0.1388756 5 SYM.CRD. -3.3917203 -0.0098192 6 SYM.CRD. -1.4981565 0.0870763 7 SYM.CRD. 0.0000000 0.0000000 8 SYM.CRD. 0.0000000 0.0000000 9 SYM.CRD. -0.6299145 -0.0909764 10 SYM.CRD. 0.2969440 -0.0110711 11 SYM.CRD. 0.0000000 0.0000000 12 SYM.CRD. -0.7265988 0.0405514 13 SYM.CRD. -0.0405480 0.0483296 14 SYM.CRD. 0.2689093 0.0153533 15 SYM.CRD. -0.0767595 0.0208650 16 SYM.CRD. -0.1857473 -0.0490561 17 SYM.CRD. 0.0700741 0.0163813 18 SYM.CRD. 0.0000000 0.0000000 19 SYM.CRD. 0.7601032 -0.0024162 20 SYM.CRD. 0.0000000 0.0000000 21 SYM.CRD. 0.0000000 0.0000000 MAXIMUM GRADIENT = 0.1388756 RMS GRADIENT = 0.0458898 HESSIAN UPDATED USING THE BFGS FORMULA RADIUS OF STEP TAKEN= 0.02148 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00002570 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00262470 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.24319962 TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.06 , TOTAL = 9549.1 SECONDS ( 159.2 MIN) WALL CLOCK TIME: STEP = 0.17 , TOTAL = 18165.5 SECONDS ( 302.8 MIN) CPU UTILIZATION: STEP = 35.64%, TOTAL = 52.57% NSERCH= 157 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -1.4621057209 0.6945820550 0.0000000000 OXYGEN 8.0 0.2000224332 -0.4980087434 0.0000000000 CARBON 6.0 0.8809382529 -1.6822651663 0.0000000000 CARBON 6.0 0.2737659295 -2.8693361268 0.0000000000 CARBON 6.0 -1.2043280770 -1.1523343786 0.0000000000 OXYGEN 8.0 -1.9798398262 -0.1062709004 0.0000000000 HYDROGEN 1.0 1.9527752687 -1.5198712469 0.0000000000 HYDROGEN 1.0 -1.9307547276 -1.9436037332 0.0000000000 HYDROGEN 1.0 0.0129997554 -3.8899527319 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -1.4621057209 0.6945820550 0.0000000000 OXYGEN 8.0 0.2000224332 -0.4980087434 0.0000000000 CARBON 6.0 0.8809382529 -1.6822651663 0.0000000000 CARBON 6.0 0.2737659295 -2.8693361268 0.0000000000 CARBON 6.0 -1.2043280770 -1.1523343786 0.0000000000 OXYGEN 8.0 -1.9798398262 -0.1062709004 0.0000000000 HYDROGEN 1.0 1.9527752687 -1.5198712469 0.0000000000 HYDROGEN 1.0 -1.9307547276 -1.9436037332 0.0000000000 HYDROGEN 1.0 0.0129997554 -3.8899527319 0.0000000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 1 2 3.8658375 2.0457133 2 STRETCH 1 6 1.8021032 0.9536320 3 STRETCH 2 3 2.5814720 1.3660562 4 STRETCH 3 4 2.5196473 1.3333401 5 STRETCH 3 7 2.0485940 1.0840694 6 STRETCH 4 5 4.2813271 2.2655809 7 STRETCH 4 9 1.9906425 1.0534027 8 STRETCH 5 6 2.4607594 1.3021779 9 STRETCH 5 8 2.0298533 1.0741522 10 BEND 1 2 3 2.7149907 155.5575067 11 BEND 1 6 5 1.9297472 110.5663722 12 BEND 2 1 6 1.5223118 87.2220391 13 BEND 2 3 4 2.1469829 123.0130577 14 BEND 2 3 7 1.9422442 111.2823979 15 BEND 3 4 5 1.1835593 67.8129555 16 BEND 3 4 9 2.9189442 167.2431850 17 BEND 4 3 7 2.1939582 125.7045444 18 BEND 4 5 6 3.0687787 175.8280688 19 BEND 4 5 8 1.4534635 83.2773232 20 BEND 5 4 9 2.1806817 124.9438595 21 BEND 6 5 8 1.7609431 100.8946079 22 TORSION 1 2 3 4 0.0000000 0.0000000 23 TORSION 1 6 5 4 0.0000000 0.0000000 24 TORSION 2 1 6 5 0.0000000 0.0000009 25 TORSION 2 3 4 5 0.0000000 0.0000000 26 TORSION 3 2 1 6 0.0000000 0.0000000 27 TORSION 3 4 5 6 0.0000000 0.0000000 28 TORSION 7 3 4 9 0.0000000 0.0000000 29 TORSION 8 5 4 9 0.0000000 0.0000000 30 PLA.BEND 1 2 3 7 0.0000000 0.0000000 31 PLA.BEND 1 6 5 8 0.0000000 0.0000000 32 PLA.BEND 2 3 4 9 0.0000000 0.0000000 33 PLA.BEND 3 4 5 8 0.0000000 0.0000000 34 PLA.BEND 5 4 3 7 0.0000000 0.0000000 35 PLA.BEND 6 5 4 9 0.0000000 0.0000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ HYDROGEN OXYGEN CARBON CARBON 1 HYDROGEN 0.0000000 2.0457133 * 3.3375527 3.9641851 2 OXYGEN 2.0457133 * 0.0000000 1.3660562 * 2.3724737 * 3 CARBON 3.3375527 1.3660562 * 0.0000000 1.3333401 * 4 CARBON 3.9641851 2.3724737 * 1.3333401 * 0.0000000 5 CARBON 1.8648189 * 1.5493038 * 2.1515488 * 2.2655809 * 6 OXYGEN 0.9536320 * 2.2147817 * 3.2661612 3.5655670 7 HYDROGEN 4.0700388 2.0288779 * 1.0840694 * 2.1540956 * 8 HYDROGEN 2.6794880 * 2.5748701 * 2.8238122 * 2.3910023 * 9 HYDROGEN 4.8160041 3.3970960 2.3721723 * 1.0534027 * CARBON OXYGEN HYDROGEN HYDROGEN 1 HYDROGEN 1.8648189 * 0.9536320 * 4.0700388 2.6794880 * 2 OXYGEN 1.5493038 * 2.2147817 * 2.0288779 * 2.5748701 * 3 CARBON 2.1515488 * 3.2661612 1.0840694 * 2.8238122 * 4 CARBON 2.2655809 * 3.5655670 2.1540956 * 2.3910023 * 5 CARBON 0.0000000 1.3021779 * 3.1784249 1.0741522 * 6 OXYGEN 1.3021779 * 0.0000000 4.1789625 1.8379884 * 7 HYDROGEN 3.1784249 4.1789625 0.0000000 3.9065784 8 HYDROGEN 1.0741522 * 1.8379884 * 3.9065784 0.0000000 9 HYDROGEN 2.9960710 * 4.2764071 3.0626811 2.7507192 * HYDROGEN 1 HYDROGEN 4.8160041 2 OXYGEN 3.3970960 3 CARBON 2.3721723 * 4 CARBON 1.0534027 * 5 CARBON 2.9960710 * 6 OXYGEN 4.2764071 7 HYDROGEN 3.0626811 8 HYDROGEN 2.7507192 * 9 HYDROGEN 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.09 , TOTAL = 9549.2 SECONDS ( 159.2 MIN) WALL CLOCK TIME: STEP = 0.27 , TOTAL = 18165.7 SECONDS ( 302.8 MIN) CPU UTILIZATION: STEP = 32.88%, TOTAL = 52.57% CONDITION NUMBER OF OVERLAP MATRIX IS: 3.21446135E+00 ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.21 , TOTAL = 9549.4 SECONDS ( 159.2 MIN) WALL CLOCK TIME: STEP = 0.63 , TOTAL = 18166.4 SECONDS ( 302.8 MIN) CPU UTILIZATION: STEP = 33.33%, TOTAL = 52.57% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.189781951 -265.189781951 0.002466 1.935E-05 1 0.0000 2 -265.189836441 -0.000054490 0.001278 1.312E-05 1 0.0000 3 -265.189846200 -0.000009759 0.000393 3.668E-06 1 0.0000 4 -265.189847175 -0.000000975 0.000190 3.619E-06 1 0.0000 5 -265.189847462 -0.000000287 0.000039 1.512E-06 1 0.0000 6 -265.189847492 -0.000000030 0.000025 1.529E-06 1 0.0000 7 -265.189847502 -0.000000010 0.000015 1.340E-06 1 0.0000 8 -265.189847507 -0.000000005 0.000009 6.164E-07 1 0.0000 9 -265.189847509 -0.000000002 0.000006 9.438E-08 1 0.0000 10 -265.189847509 0.000000000 0.000003 3.988E-09 1 0.0000 11 -265.189847509 0.000000000 0.000001 7.648E-11 1 0.0000 12 -265.189847509 0.000000000 0.000000 2.250E-11 1 0.0000 13 -265.189847509 0.000000000 0.000000 6.844E-12 1 0.0000 14 -265.189847509 0.000000000 0.000000 1.785E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1898475091 AFTER 14 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 13.15 , TOTAL = 9562.5 SECONDS ( 159.4 MIN) WALL CLOCK TIME: STEP = 27.82 , TOTAL = 18194.2 SECONDS ( 303.2 MIN) CPU UTILIZATION: STEP = 47.28%, TOTAL = 52.56% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.36 , TOTAL = 9562.9 SECONDS ( 159.4 MIN) WALL CLOCK TIME: STEP = 0.35 , TOTAL = 18194.5 SECONDS ( 303.2 MIN) CPU UTILIZATION: STEP = 103.55%, TOTAL = 52.56% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.38 , TOTAL = 9563.3 SECONDS ( 159.4 MIN) WALL CLOCK TIME: STEP = 0.38 , TOTAL = 18194.9 SECONDS ( 303.2 MIN) CPU UTILIZATION: STEP = 100.51%, TOTAL = 52.56% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.189914859 -265.189914859 0.000051 1.705E-08 1 0.0000 2 -265.189914879 -0.000000021 0.000024 3.023E-09 1 0.0000 3 -265.189914883 -0.000000004 0.000006 1.321E-09 1 0.0000 4 -265.189914884 0.000000000 0.000003 4.067E-10 1 0.0000 5 -265.189914884 0.000000000 0.000001 1.076E-10 1 0.0000 6 -265.189914884 0.000000000 0.000000 1.255E-10 1 0.0000 7 -265.189914884 0.000000000 0.000000 5.778E-11 1 0.0000 8 -265.189914884 0.000000000 0.000000 4.710E-11 1 0.0000 9 -265.189914884 0.000000000 0.000000 2.307E-11 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1899148836 AFTER 9 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 9.36 , TOTAL = 9572.6 SECONDS ( 159.5 MIN) WALL CLOCK TIME: STEP = 17.96 , TOTAL = 18212.9 SECONDS ( 303.5 MIN) CPU UTILIZATION: STEP = 52.13%, TOTAL = 52.56% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.15 , TOTAL = 9572.8 SECONDS ( 159.5 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 18213.1 SECONDS ( 303.6 MIN) CPU UTILIZATION: STEP = 52.50%, TOTAL = 52.56% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.16 , TOTAL = 9572.9 SECONDS ( 159.5 MIN) WALL CLOCK TIME: STEP = 0.32 , TOTAL = 18213.5 SECONDS ( 303.6 MIN) CPU UTILIZATION: STEP = 50.14%, TOTAL = 52.56% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.189982182 -265.189982182 0.000051 1.702E-08 1 0.0000 2 -265.189982203 -0.000000021 0.000024 3.020E-09 1 0.0000 3 -265.189982207 -0.000000004 0.000006 1.356E-09 1 0.0000 4 -265.189982207 0.000000000 0.000003 4.346E-10 1 0.0000 5 -265.189982207 0.000000000 0.000001 1.200E-10 1 0.0000 6 -265.189982207 0.000000000 0.000000 1.445E-10 1 0.0000 7 -265.189982207 0.000000000 0.000000 6.764E-11 1 0.0000 8 -265.189982207 0.000000000 0.000000 5.718E-11 1 0.0000 9 -265.189982207 0.000000000 0.000000 2.554E-11 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1899822073 AFTER 9 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 8.65 , TOTAL = 9581.6 SECONDS ( 159.7 MIN) WALL CLOCK TIME: STEP = 18.85 , TOTAL = 18232.3 SECONDS ( 303.9 MIN) CPU UTILIZATION: STEP = 45.90%, TOTAL = 52.55% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.14 , TOTAL = 9581.7 SECONDS ( 159.7 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 18232.6 SECONDS ( 303.9 MIN) CPU UTILIZATION: STEP = 48.50%, TOTAL = 52.55% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.15 , TOTAL = 9581.9 SECONDS ( 159.7 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 18232.9 SECONDS ( 303.9 MIN) CPU UTILIZATION: STEP = 52.62%, TOTAL = 52.55% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.189790382 -265.189790382 0.000080 3.956E-08 1 0.0000 2 -265.189790434 -0.000000051 0.000039 7.940E-09 1 0.0000 3 -265.189790444 -0.000000010 0.000011 3.857E-09 1 0.0000 4 -265.189790445 -0.000000001 0.000006 1.118E-09 1 0.0000 5 -265.189790445 0.000000000 0.000002 3.337E-10 1 0.0000 6 -265.189790445 0.000000000 0.000000 4.011E-10 1 0.0000 7 -265.189790445 0.000000000 0.000000 1.803E-10 1 0.0000 8 -265.189790445 0.000000000 0.000000 1.656E-10 1 0.0000 9 -265.189790445 0.000000000 0.000000 6.797E-11 1 0.0000 10 -265.189790445 0.000000000 0.000000 1.493E-11 1 0.0000 11 -265.189790445 0.000000000 0.000000 6.473E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1897904452 AFTER 11 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 10.94 , TOTAL = 9592.8 SECONDS ( 159.9 MIN) WALL CLOCK TIME: STEP = 22.30 , TOTAL = 18255.2 SECONDS ( 304.3 MIN) CPU UTILIZATION: STEP = 49.07%, TOTAL = 52.55% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.30 , TOTAL = 9593.1 SECONDS ( 159.9 MIN) WALL CLOCK TIME: STEP = 0.31 , TOTAL = 18255.5 SECONDS ( 304.3 MIN) CPU UTILIZATION: STEP = 95.94%, TOTAL = 52.55% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.30 , TOTAL = 9593.4 SECONDS ( 159.9 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 18255.8 SECONDS ( 304.3 MIN) CPU UTILIZATION: STEP = 104.13%, TOTAL = 52.55% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.189733302 -265.189733302 0.000028 5.613E-09 1 0.0000 2 -265.189733307 -0.000000005 0.000010 8.812E-10 1 0.0000 3 -265.189733308 -0.000000001 0.000002 2.817E-10 1 0.0000 4 -265.189733308 0.000000000 0.000001 6.247E-11 1 0.0000 5 -265.189733308 0.000000000 0.000001 7.467E-12 1 0.0000 6 -265.189733308 0.000000000 0.000000 7.273E-12 1 0.0000 7 -265.189733308 0.000000000 0.000000 3.313E-12 1 0.0000 8 -265.189733308 0.000000000 0.000000 1.107E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1897333078 AFTER 8 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 9.63 , TOTAL = 9603.0 SECONDS ( 160.1 MIN) WALL CLOCK TIME: STEP = 15.84 , TOTAL = 18271.6 SECONDS ( 304.5 MIN) CPU UTILIZATION: STEP = 60.80%, TOTAL = 52.56% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.29 , TOTAL = 9603.3 SECONDS ( 160.1 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 18271.9 SECONDS ( 304.5 MIN) CPU UTILIZATION: STEP = 100.22%, TOTAL = 52.56% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.33 , TOTAL = 9603.7 SECONDS ( 160.1 MIN) WALL CLOCK TIME: STEP = 0.32 , TOTAL = 18272.2 SECONDS ( 304.5 MIN) CPU UTILIZATION: STEP = 101.82%, TOTAL = 52.56% Norm(a2) = 0.2025368679 Norm(b2) = 0.2133064992 Norm(a1) = 0.1991122423 Norm(b1) = 0.2114077133 Alpha(a2,b2) = 0.3856777499 Alpha(a1,b1) = 0.3784757126 Alpha(a1,a2) = 0.9996173940 Alpha(b1,b2) = 0.9997700054 Alpha(a1,b2) = 0.3747558529 Alpha(a2,b1) = 0.3888817834 Lambda 1 = 0.2160185885 Lambda 2 = 0.6705468699 Lambda sc = 0.0000000000 Lambda = 0.2160185885 DELTA ENERGY IS 0.013830653983 NSERCH=157 ENERGY= -265.2698113 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 HYDROGEN 1.0 0.0074576 -0.0003648 0.0000000 2 OXYGEN 8.0 0.0689859 0.1196094 0.0000000 3 CARBON 6.0 -0.0621930 0.0112468 0.0000000 4 CARBON 6.0 0.0166378 -0.0207911 0.0000000 5 CARBON 6.0 -0.0030449 -0.0721112 0.0000000 6 OXYGEN 8.0 0.0183272 -0.0486900 0.0000000 7 HYDROGEN 1.0 0.0013638 -0.0124748 0.0000000 8 HYDROGEN 1.0 -0.0291198 0.0166874 0.0000000 9 HYDROGEN 1.0 -0.0184146 0.0068885 0.0000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 SYM.CRD. 2.1810556 0.0026553 2 SYM.CRD. -0.3301321 -0.0265261 3 SYM.CRD. 0.1364447 -0.0331766 4 SYM.CRD. -0.4155739 0.1413182 5 SYM.CRD. -3.3929597 -0.0102140 6 SYM.CRD. -1.4995329 0.0892612 7 SYM.CRD. 0.0000000 0.0000000 8 SYM.CRD. 0.0000000 0.0000000 9 SYM.CRD. -0.6309812 -0.0913874 10 SYM.CRD. 0.2992672 -0.0098675 11 SYM.CRD. 0.0000000 0.0000000 12 SYM.CRD. -0.7277241 0.0435413 13 SYM.CRD. -0.0401240 0.0496194 14 SYM.CRD. 0.2702604 0.0166554 15 SYM.CRD. -0.0784557 0.0201932 16 SYM.CRD. -0.1885479 -0.0510639 17 SYM.CRD. 0.0703369 0.0151177 18 SYM.CRD. 0.0000000 0.0000000 19 SYM.CRD. 0.7639303 -0.0041770 20 SYM.CRD. 0.0000000 0.0000000 21 SYM.CRD. 0.0000000 0.0000000 MAXIMUM GRADIENT = 0.1413182 RMS GRADIENT = 0.0469040 HESSIAN UPDATED USING THE BFGS FORMULA RADIUS OF STEP TAKEN= 0.01847 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00001911 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000004 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000004 THE ROOT MEAN SQUARE ERROR IN ITERATION 5 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 6 IS 0.00000004 THE ROOT MEAN SQUARE ERROR IN ITERATION 7 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 8 IS 0.00000004 THE ROOT MEAN SQUARE ERROR IN ITERATION 9 IS 0.00000004 THE ROOT MEAN SQUARE ERROR IN ITERATION 10 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 11 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 12 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 13 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 14 IS 0.00000004 THE ROOT MEAN SQUARE ERROR IN ITERATION 15 IS 0.00000005 THE ROOT MEAN SQUARE ERROR IN ITERATION 16 IS 0.00000005 THE ROOT MEAN SQUARE ERROR IN ITERATION 17 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 18 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00226085 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.24435692 DIAGONAL GUESS HESSIAN IN INTERNAL COORDS IS 1 0.0436 2 0.3646 3 0.4078 4 0.5381 5 0.3504 6 0.0879 7 0.3719 8 0.4617 9 0.3572 10 0.1692 11 0.2223 12 0.1551 13 0.2616 14 0.2234 15 0.2148 16 0.2387 17 0.2367 18 0.2068 19 0.1874 20 0.1883 21 0.2279 22 0.2500 23 0.2500 24 0.2500 25 0.2500 26 0.2500 27 0.2500 28 0.2500 29 0.2500 30 0.2500 31 0.2500 32 0.2500 33 0.2500 34 0.2500 35 0.2500 TRANSFORMING HESSIAN TO SYMMETRY COORDINATES TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.68 , TOTAL = 9604.3 SECONDS ( 160.1 MIN) WALL CLOCK TIME: STEP = 0.67 , TOTAL = 18272.9 SECONDS ( 304.5 MIN) CPU UTILIZATION: STEP = 101.12%, TOTAL = 52.56% NSERCH= 158 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -1.4578937548 0.6935141187 0.0000000000 OXYGEN 8.0 0.2011103415 -0.5002317884 0.0000000000 CARBON 6.0 0.8827981529 -1.6816329680 0.0000000000 CARBON 6.0 0.2749107113 -2.8676072423 0.0000000000 CARBON 6.0 -1.2088997055 -1.1540472349 0.0000000000 OXYGEN 8.0 -1.9799962284 -0.1044723946 0.0000000000 HYDROGEN 1.0 1.9547131376 -1.5220269142 0.0000000000 HYDROGEN 1.0 -1.9417817699 -1.9409058829 0.0000000000 HYDROGEN 1.0 0.0217506565 -3.8904075563 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -1.4578937548 0.6935141187 0.0000000000 OXYGEN 8.0 0.2011103415 -0.5002317884 0.0000000000 CARBON 6.0 0.8827981529 -1.6816329680 0.0000000000 CARBON 6.0 0.2749107113 -2.8676072423 0.0000000000 CARBON 6.0 -1.2088997055 -1.1540472349 0.0000000000 OXYGEN 8.0 -1.9799962284 -0.1044723946 0.0000000000 HYDROGEN 1.0 1.9547131376 -1.5220269142 0.0000000000 HYDROGEN 1.0 -1.9417817699 -1.9409058829 0.0000000000 HYDROGEN 1.0 0.0217506565 -3.8904075563 0.0000000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 1 2 3.8623169 2.0438503 2 STRETCH 1 6 1.8020630 0.9536108 3 STRETCH 2 3 2.5775246 1.3639674 4 STRETCH 3 4 2.5184186 1.3326898 5 STRETCH 3 7 2.0479572 1.0837324 6 STRETCH 4 5 4.2834637 2.2667116 7 STRETCH 4 9 1.9911386 1.0536653 8 STRETCH 5 6 2.4611439 1.3023814 9 STRETCH 5 8 2.0320158 1.0752965 10 BEND 1 2 3 2.7178750 155.7227689 11 BEND 1 6 5 1.9285973 110.5004877 12 BEND 2 1 6 1.5264404 87.4585935 13 BEND 2 3 4 2.1445963 122.8763175 14 BEND 2 3 7 1.9463326 111.5166413 15 BEND 3 4 5 1.1873137 68.0280633 16 BEND 3 4 9 2.9105846 166.7642138 17 BEND 4 3 7 2.1922564 125.6070412 18 BEND 4 5 6 3.0615478 175.4137690 19 BEND 4 5 8 1.4635618 83.8559128 20 BEND 5 4 9 2.1852870 125.2077229 21 BEND 6 5 8 1.7580757 100.7303182 22 TORSION 1 2 3 4 0.0000000 0.0000000 23 TORSION 1 6 5 4 0.0000000 0.0000000 24 TORSION 2 1 6 5 0.0000000 0.0000009 25 TORSION 2 3 4 5 0.0000000 0.0000000 26 TORSION 3 2 1 6 0.0000000 0.0000000 27 TORSION 3 4 5 6 0.0000000 0.0000000 28 TORSION 7 3 4 9 0.0000000 0.0000000 29 TORSION 8 5 4 9 0.0000000 0.0000000 30 PLA.BEND 1 2 3 7 0.0000000 0.0000000 31 PLA.BEND 1 6 5 8 0.0000000 0.0000000 32 PLA.BEND 2 3 4 9 0.0000000 0.0000000 33 PLA.BEND 3 4 5 8 0.0000000 0.0000000 34 PLA.BEND 5 4 3 7 0.0000000 0.0000000 35 PLA.BEND 6 5 4 9 0.0000000 0.0000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ HYDROGEN OXYGEN CARBON CARBON 1 HYDROGEN 0.0000000 2.0438503 * 3.3346907 3.9603278 2 OXYGEN 2.0438503 * 0.0000000 1.3639674 * 2.3685255 * 3 CARBON 3.3346907 1.3639674 * 0.0000000 1.3326898 * 4 CARBON 3.9603278 2.3685255 * 1.3326898 * 0.0000000 5 CARBON 1.8642642 * 1.5542210 * 2.1572081 * 2.2667116 * 6 OXYGEN 0.9536108 * 2.2167209 * 3.2684900 3.5664435 7 HYDROGEN 4.0687231 2.0295783 * 1.0837324 * 2.1522831 * 8 HYDROGEN 2.6784914 * 2.5821558 * 2.8364545 * 2.4026030 * 9 HYDROGEN 4.8168128 3.3949170 2.3706725 * 1.0536653 * CARBON OXYGEN HYDROGEN HYDROGEN 1 HYDROGEN 1.8642642 * 0.9536108 * 4.0687231 2.6784914 * 2 OXYGEN 1.5542210 * 2.2167209 * 2.0295783 * 2.5821558 * 3 CARBON 2.1572081 * 3.2684900 1.0837324 * 2.8364545 * 4 CARBON 2.2667116 * 3.5664435 2.1522831 * 2.4026030 * 5 CARBON 0.0000000 1.3023814 * 3.1849420 1.0752965 * 6 OXYGEN 1.3023814 * 0.0000000 4.1822719 1.8368310 * 7 HYDROGEN 3.1849420 4.1822719 0.0000000 3.9189453 8 HYDROGEN 1.0752965 * 1.8368310 * 3.9189453 0.0000000 9 HYDROGEN 3.0003613 4.2825571 3.0570526 2.7669507 * HYDROGEN 1 HYDROGEN 4.8168128 2 OXYGEN 3.3949170 3 CARBON 2.3706725 * 4 CARBON 1.0536653 * 5 CARBON 3.0003613 6 OXYGEN 4.2825571 7 HYDROGEN 3.0570526 8 HYDROGEN 2.7669507 * 9 HYDROGEN 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.25 , TOTAL = 9604.6 SECONDS ( 160.1 MIN) WALL CLOCK TIME: STEP = 0.25 , TOTAL = 18273.2 SECONDS ( 304.6 MIN) CPU UTILIZATION: STEP = 99.75%, TOTAL = 52.56% CONDITION NUMBER OF OVERLAP MATRIX IS: 3.21440740E+00 ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.64 , TOTAL = 9605.2 SECONDS ( 160.1 MIN) WALL CLOCK TIME: STEP = 0.65 , TOTAL = 18273.8 SECONDS ( 304.6 MIN) CPU UTILIZATION: STEP = 98.49%, TOTAL = 52.56% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.189723013 -265.189723013 0.002140 1.432E-05 1 0.0000 2 -265.189763340 -0.000040328 0.001092 9.679E-06 1 0.0000 3 -265.189770488 -0.000007147 0.000330 2.692E-06 1 0.0000 4 -265.189771229 -0.000000741 0.000169 2.743E-06 1 0.0000 5 -265.189771441 -0.000000212 0.000039 1.143E-06 1 0.0000 6 -265.189771464 -0.000000023 0.000023 9.893E-07 1 0.0000 7 -265.189771472 -0.000000008 0.000013 1.072E-06 1 0.0000 8 -265.189771476 -0.000000004 0.000007 4.044E-07 1 0.0000 9 -265.189771477 -0.000000001 0.000006 7.986E-08 1 0.0000 10 -265.189771477 0.000000000 0.000002 2.828E-09 1 0.0000 11 -265.189771477 0.000000000 0.000001 7.874E-11 1 0.0000 12 -265.189771477 0.000000000 0.000000 2.105E-11 1 0.0000 13 -265.189771477 0.000000000 0.000000 5.548E-12 1 0.0000 14 -265.189771477 0.000000000 0.000000 1.558E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1897714772 AFTER 14 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 14.38 , TOTAL = 9619.6 SECONDS ( 160.3 MIN) WALL CLOCK TIME: STEP = 26.96 , TOTAL = 18300.8 SECONDS ( 305.0 MIN) CPU UTILIZATION: STEP = 53.33%, TOTAL = 52.56% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.10 , TOTAL = 9619.7 SECONDS ( 160.3 MIN) WALL CLOCK TIME: STEP = 0.30 , TOTAL = 18301.1 SECONDS ( 305.0 MIN) CPU UTILIZATION: STEP = 33.17%, TOTAL = 52.56% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.11 , TOTAL = 9619.8 SECONDS ( 160.3 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 18301.4 SECONDS ( 305.0 MIN) CPU UTILIZATION: STEP = 38.19%, TOTAL = 52.56% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.189838518 -265.189838518 0.000051 1.723E-08 1 0.0000 2 -265.189838538 -0.000000021 0.000024 3.069E-09 1 0.0000 3 -265.189838542 -0.000000004 0.000006 1.373E-09 1 0.0000 4 -265.189838543 0.000000000 0.000003 4.343E-10 1 0.0000 5 -265.189838543 0.000000000 0.000001 1.145E-10 1 0.0000 6 -265.189838543 0.000000000 0.000000 1.327E-10 1 0.0000 7 -265.189838543 0.000000000 0.000000 6.255E-11 1 0.0000 8 -265.189838543 0.000000000 0.000000 5.014E-11 1 0.0000 9 -265.189838543 0.000000000 0.000000 2.365E-11 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1898385429 AFTER 9 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 9.08 , TOTAL = 9628.9 SECONDS ( 160.5 MIN) WALL CLOCK TIME: STEP = 17.89 , TOTAL = 18319.2 SECONDS ( 305.3 MIN) CPU UTILIZATION: STEP = 50.77%, TOTAL = 52.56% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.31 , TOTAL = 9629.2 SECONDS ( 160.5 MIN) WALL CLOCK TIME: STEP = 0.31 , TOTAL = 18319.6 SECONDS ( 305.3 MIN) CPU UTILIZATION: STEP = 98.54%, TOTAL = 52.56% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.33 , TOTAL = 9629.5 SECONDS ( 160.5 MIN) WALL CLOCK TIME: STEP = 0.32 , TOTAL = 18319.9 SECONDS ( 305.3 MIN) CPU UTILIZATION: STEP = 103.10%, TOTAL = 52.56% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.189905533 -265.189905533 0.000051 1.719E-08 1 0.0000 2 -265.189905554 -0.000000021 0.000024 3.058E-09 1 0.0000 3 -265.189905558 -0.000000004 0.000006 1.385E-09 1 0.0000 4 -265.189905559 -0.000000001 0.000003 4.486E-10 1 0.0000 5 -265.189905559 0.000000000 0.000001 1.238E-10 1 0.0000 6 -265.189905559 0.000000000 0.000000 1.480E-10 1 0.0000 7 -265.189905559 0.000000000 0.000000 7.105E-11 1 0.0000 8 -265.189905559 0.000000000 0.000000 5.927E-11 1 0.0000 9 -265.189905559 0.000000000 0.000000 2.595E-11 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1899055586 AFTER 9 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 9.72 , TOTAL = 9639.3 SECONDS ( 160.7 MIN) WALL CLOCK TIME: STEP = 19.05 , TOTAL = 18338.9 SECONDS ( 305.6 MIN) CPU UTILIZATION: STEP = 51.03%, TOTAL = 52.56% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.30 , TOTAL = 9639.6 SECONDS ( 160.7 MIN) WALL CLOCK TIME: STEP = 0.30 , TOTAL = 18339.2 SECONDS ( 305.7 MIN) CPU UTILIZATION: STEP = 99.51%, TOTAL = 52.56% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.30 , TOTAL = 9639.9 SECONDS ( 160.7 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 18339.5 SECONDS ( 305.7 MIN) CPU UTILIZATION: STEP = 104.13%, TOTAL = 52.56% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.189714142 -265.189714142 0.000081 4.002E-08 1 0.0000 2 -265.189714194 -0.000000052 0.000039 8.047E-09 1 0.0000 3 -265.189714204 -0.000000010 0.000011 3.946E-09 1 0.0000 4 -265.189714206 -0.000000001 0.000006 1.155E-09 1 0.0000 5 -265.189714206 0.000000000 0.000002 3.445E-10 1 0.0000 6 -265.189714206 0.000000000 0.000000 4.130E-10 1 0.0000 7 -265.189714206 0.000000000 0.000000 1.907E-10 1 0.0000 8 -265.189714206 0.000000000 0.000000 1.725E-10 1 0.0000 9 -265.189714206 0.000000000 0.000000 6.888E-11 1 0.0000 10 -265.189714206 0.000000000 0.000000 1.419E-11 1 0.0000 11 -265.189714206 0.000000000 0.000000 6.376E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1897142058 AFTER 11 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 10.82 , TOTAL = 9650.7 SECONDS ( 160.8 MIN) WALL CLOCK TIME: STEP = 21.23 , TOTAL = 18360.7 SECONDS ( 306.0 MIN) CPU UTILIZATION: STEP = 50.97%, TOTAL = 52.56% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.16 , TOTAL = 9650.8 SECONDS ( 160.8 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 18361.0 SECONDS ( 306.0 MIN) CPU UTILIZATION: STEP = 55.27%, TOTAL = 52.56% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.16 , TOTAL = 9651.0 SECONDS ( 160.8 MIN) WALL CLOCK TIME: STEP = 0.32 , TOTAL = 18361.4 SECONDS ( 306.0 MIN) CPU UTILIZATION: STEP = 49.98%, TOTAL = 52.56% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.189656854 -265.189656854 0.000027 5.633E-09 1 0.0000 2 -265.189656860 -0.000000005 0.000010 8.825E-10 1 0.0000 3 -265.189656860 -0.000000001 0.000002 2.821E-10 1 0.0000 4 -265.189656861 0.000000000 0.000001 6.318E-11 1 0.0000 5 -265.189656861 0.000000000 0.000001 7.661E-12 1 0.0000 6 -265.189656861 0.000000000 0.000000 7.289E-12 1 0.0000 7 -265.189656861 0.000000000 0.000000 3.372E-12 1 0.0000 8 -265.189656861 0.000000000 0.000000 1.129E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.1896568605 AFTER 8 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 7.70 , TOTAL = 9658.7 SECONDS ( 161.0 MIN) WALL CLOCK TIME: STEP = 15.91 , TOTAL = 18377.3 SECONDS ( 306.3 MIN) CPU UTILIZATION: STEP = 48.41%, TOTAL = 52.56% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.17 , TOTAL = 9658.9 SECONDS ( 161.0 MIN) WALL CLOCK TIME: STEP = 0.34 , TOTAL = 18377.6 SECONDS ( 306.3 MIN) CPU UTILIZATION: STEP = 49.46%, TOTAL = 52.56% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.19 , TOTAL = 9659.1 SECONDS ( 161.0 MIN) WALL CLOCK TIME: STEP = 0.34 , TOTAL = 18377.9 SECONDS ( 306.3 MIN) CPU UTILIZATION: STEP = 56.54%, TOTAL = 52.56% Norm(a2) = 0.1995587212 Norm(b2) = 0.2117119562 Norm(a1) = 0.0000000000 Norm(b1) = 0.0000000000 Alpha(a2,b2) = 0.3798876773 Alpha(a1,b1) = 0.0000000000 Alpha(a1,a2) = 0.0000000000 Alpha(b1,b2) = 0.0000000000 Alpha(a1,b2) = 0.0000000000 Alpha(a2,b1) = 0.0000000000 Lambda 1 = 0.2006401285 Lambda 2 = -0.3633693585 Lambda sc = 0.0000000000 Lambda = 0.2006401285 DELTA ENERGY IS 0.013141953017 NSERCH=158 ENERGY= -265.2700183 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 HYDROGEN 1.0 0.0073857 -0.0006898 0.0000000 2 OXYGEN 8.0 0.0695492 0.1158857 0.0000000 3 CARBON 6.0 -0.0620638 0.0124500 0.0000000 4 CARBON 6.0 0.0200329 -0.0211904 0.0000000 5 CARBON 6.0 -0.0044405 -0.0698808 0.0000000 6 OXYGEN 8.0 0.0166109 -0.0472676 0.0000000 7 HYDROGEN 1.0 0.0011967 -0.0129462 0.0000000 8 HYDROGEN 1.0 -0.0291312 0.0167704 0.0000000 9 HYDROGEN 1.0 -0.0191400 0.0068688 0.0000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 SYM.CRD. 2.1835874 0.0032564 2 SYM.CRD. -0.3231650 -0.0249740 3 SYM.CRD. 0.1392450 -0.0304838 4 SYM.CRD. -0.4134014 0.1392508 5 SYM.CRD. -3.3918918 -0.0098764 6 SYM.CRD. -1.4983869 0.0873466 7 SYM.CRD. 0.0000000 0.0000000 8 SYM.CRD. 0.0000000 0.0000000 9 SYM.CRD. -0.6301045 -0.0910712 10 SYM.CRD. 0.2972671 -0.0109111 11 SYM.CRD. 0.0000000 0.0000000 12 SYM.CRD. -0.7267363 0.0409769 13 SYM.CRD. -0.0404550 0.0485342 14 SYM.CRD. 0.2691152 0.0155484 15 SYM.CRD. -0.0769956 0.0208124 16 SYM.CRD. -0.1861740 -0.0493256 17 SYM.CRD. 0.0701162 0.0162211 18 SYM.CRD. 0.0000000 0.0000000 19 SYM.CRD. 0.7606763 -0.0026474 20 SYM.CRD. 0.0000000 0.0000000 21 SYM.CRD. 0.0000000 0.0000000 MAXIMUM GRADIENT = 0.1392508 RMS GRADIENT = 0.0460368 FORCE CONSTANT MATRIX NOT UPDATED --- TAKING FIRST STEP RADIUS OF STEP TAKEN= 0.08276 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00030695 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000004 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000004 THE ROOT MEAN SQUARE ERROR IN ITERATION 5 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 6 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 7 IS 0.00000006 THE ROOT MEAN SQUARE ERROR IN ITERATION 8 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 9 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 10 IS 0.00000005 THE ROOT MEAN SQUARE ERROR IN ITERATION 11 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 12 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 13 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 14 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 15 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 16 IS 0.00000005 THE ROOT MEAN SQUARE ERROR IN ITERATION 17 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 18 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 19 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 20 IS 0.00000008 THE ROOT MEAN SQUARE ERROR IN ITERATION 21 IS 0.00000007 THE ROOT MEAN SQUARE ERROR IN ITERATION 22 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 23 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 24 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 25 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 26 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 27 IS 0.00000005 THE ROOT MEAN SQUARE ERROR IN ITERATION 28 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 29 IS 0.00000006 THE ROOT MEAN SQUARE ERROR IN ITERATION 30 IS 0.00000008 THE ROOT MEAN SQUARE ERROR IN ITERATION 31 IS 0.00000009 THE ROOT MEAN SQUARE ERROR IN ITERATION 32 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 33 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 34 IS 0.00000008 THE ROOT MEAN SQUARE ERROR IN ITERATION 35 IS 0.00000004 THE ROOT MEAN SQUARE ERROR IN ITERATION 36 IS 0.00000005 THE ROOT MEAN SQUARE ERROR IN ITERATION 37 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 38 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 39 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 40 IS 0.00000008 THE ROOT MEAN SQUARE ERROR IN ITERATION 41 IS 0.00000005 THE ROOT MEAN SQUARE ERROR IN ITERATION 42 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 43 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 44 IS 0.00000008 THE ROOT MEAN SQUARE ERROR IN ITERATION 45 IS 0.00000004 THE ROOT MEAN SQUARE ERROR IN ITERATION 46 IS 0.00000007 THE ROOT MEAN SQUARE ERROR IN ITERATION 47 IS 0.00000005 THE ROOT MEAN SQUARE ERROR IN ITERATION 48 IS 0.00000005 THE ROOT MEAN SQUARE ERROR IN ITERATION 49 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 50 IS 0.00000007 THE ROOT MEAN SQUARE ERROR IN ITERATION 51 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 52 IS 0.00000005 THE ROOT MEAN SQUARE ERROR IN ITERATION 53 IS 0.00000008 THE ROOT MEAN SQUARE ERROR IN ITERATION 54 IS 0.00000004 THE ROOT MEAN SQUARE ERROR IN ITERATION 55 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 56 IS 0.00000007 THE ROOT MEAN SQUARE ERROR IN ITERATION 57 IS 0.00000004 THE ROOT MEAN SQUARE ERROR IN ITERATION 58 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 59 IS 0.00000005 THE ROOT MEAN SQUARE ERROR IN ITERATION 60 IS 0.00000005 THE ROOT MEAN SQUARE ERROR IN ITERATION 61 IS 0.00000009 THE ROOT MEAN SQUARE ERROR IN ITERATION 62 IS 0.00000007 THE ROOT MEAN SQUARE ERROR IN ITERATION 63 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 64 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 65 IS 0.00000007 THE ROOT MEAN SQUARE ERROR IN ITERATION 66 IS 0.00000008 THE ROOT MEAN SQUARE ERROR IN ITERATION 67 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 68 IS 0.00000005 THE ROOT MEAN SQUARE ERROR IN ITERATION 69 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 70 IS 0.00000005 THE ROOT MEAN SQUARE ERROR IN ITERATION 71 IS 0.00000006 THE ROOT MEAN SQUARE ERROR IN ITERATION 72 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 73 IS 0.00000008 THE ROOT MEAN SQUARE ERROR IN ITERATION 74 IS 0.00000004 THE ROOT MEAN SQUARE ERROR IN ITERATION 75 IS 0.00000007 THE ROOT MEAN SQUARE ERROR IN ITERATION 76 IS 0.00000006 THE ROOT MEAN SQUARE ERROR IN ITERATION 77 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 78 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 79 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 80 IS 0.00000008 THE ROOT MEAN SQUARE ERROR IN ITERATION 81 IS 0.00000005 THE ROOT MEAN SQUARE ERROR IN ITERATION 82 IS 0.00000007 THE ROOT MEAN SQUARE ERROR IN ITERATION 83 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 84 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 85 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 86 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00332443 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.07307586 TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 1.75 , TOTAL = 9660.8 SECONDS ( 161.0 MIN) WALL CLOCK TIME: STEP = 3.53 , TOTAL = 18381.5 SECONDS ( 306.4 MIN) CPU UTILIZATION: STEP = 49.54%, TOTAL = 52.56% NSERCH= 159 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -1.4637393748 0.7028324491 0.0000000000 OXYGEN 8.0 0.1767577137 -0.5270228685 0.0000000000 CARBON 6.0 0.8906301576 -1.6846217144 0.0000000000 CARBON 6.0 0.2927413976 -2.8703877894 0.0000000000 CARBON 6.0 -1.2001366116 -1.1338108322 0.0000000000 OXYGEN 8.0 -1.9844496743 -0.0906544267 0.0000000000 HYDROGEN 1.0 1.9588920264 -1.5016920728 0.0000000000 HYDROGEN 1.0 -1.9197642593 -1.9317177125 0.0000000000 HYDROGEN 1.0 0.0486711155 -3.8956136434 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -1.4637393748 0.7028324491 0.0000000000 OXYGEN 8.0 0.1767577137 -0.5270228685 0.0000000000 CARBON 6.0 0.8906301576 -1.6846217144 0.0000000000 CARBON 6.0 0.2927413976 -2.8703877894 0.0000000000 CARBON 6.0 -1.2001366116 -1.1338108322 0.0000000000 OXYGEN 8.0 -1.9844496743 -0.0906544267 0.0000000000 HYDROGEN 1.0 1.9588920264 -1.5016920728 0.0000000000 HYDROGEN 1.0 -1.9197642593 -1.9317177125 0.0000000000 HYDROGEN 1.0 0.0486711155 -3.8956136434 0.0000000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 1 2 3.8745258 2.0503109 2 STRETCH 1 6 1.7935089 0.9490841 3 STRETCH 2 3 2.5700614 1.3600180 4 STRETCH 3 4 2.5095050 1.3279729 5 STRETCH 3 7 2.0481062 1.0838112 6 STRETCH 4 5 4.3275898 2.2900621 7 STRETCH 4 9 1.9915402 1.0538778 8 STRETCH 5 6 2.4663076 1.3051139 9 STRETCH 5 8 2.0304834 1.0744856 10 BEND 1 2 3 2.7666923 158.5197904 11 BEND 1 6 5 1.9161561 109.7876582 12 BEND 2 1 6 1.5082399 86.4157791 13 BEND 2 3 4 2.1219768 121.5803141 14 BEND 2 3 7 1.9537976 111.9443546 15 BEND 3 4 5 1.1770987 67.4427875 16 BEND 3 4 9 2.9082880 166.6326283 17 BEND 4 3 7 2.2074110 126.4753313 18 BEND 4 5 6 3.0762069 176.2536707 19 BEND 4 5 8 1.4439403 82.7316831 20 BEND 5 4 9 2.1977986 125.9245842 21 BEND 6 5 8 1.7630382 101.0146462 22 TORSION 1 2 3 4 0.0000000 0.0000000 23 TORSION 1 6 5 4 0.0000000 0.0000000 24 TORSION 2 1 6 5 0.0000000 0.0000000 25 TORSION 2 3 4 5 0.0000000 0.0000000 26 TORSION 3 2 1 6 0.0000000 0.0000009 27 TORSION 3 4 5 6 0.0000000 0.0000000 28 TORSION 7 3 4 9 0.0000000 0.0000000 29 TORSION 8 5 4 9 0.0000000 0.0000009 30 PLA.BEND 1 2 3 7 0.0000000 0.0000000 31 PLA.BEND 1 6 5 8 0.0000000 0.0000000 32 PLA.BEND 2 3 4 9 0.0000000 0.0000000 33 PLA.BEND 3 4 5 8 0.0000000 0.0000000 34 PLA.BEND 5 4 3 7 0.0000000 0.0000000 35 PLA.BEND 6 5 4 9 0.0000000 0.0000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ HYDROGEN OXYGEN CARBON CARBON 1 HYDROGEN 0.0000000 2.0503109 * 3.3530573 3.9815986 2 OXYGEN 2.0503109 * 0.0000000 1.3600180 * 2.3462334 * 3 CARBON 3.3530573 1.3600180 * 0.0000000 1.3279729 * 4 CARBON 3.9815986 2.3462334 * 1.3279729 * 0.0000000 5 CARBON 1.8554635 * 1.5046693 * 2.1621051 * 2.2900621 * 6 OXYGEN 0.9490841 * 2.2048208 * 3.2873722 3.5933991 7 HYDROGEN 4.0711588 2.0312515 * 1.0838112 * 2.1562435 * 8 HYDROGEN 2.6737265 * 2.5236030 * 2.8212361 * 2.4033899 * 9 HYDROGEN 4.8407739 3.3710251 2.3658783 * 1.0538778 * CARBON OXYGEN HYDROGEN HYDROGEN 1 HYDROGEN 1.8554635 * 0.9490841 * 4.0711588 2.6737265 * 2 OXYGEN 1.5046693 * 2.2048208 * 2.0312515 * 2.5236030 * 3 CARBON 2.1621051 * 3.2873722 1.0838112 * 2.8212361 * 4 CARBON 2.2900621 * 3.5933991 2.1562435 * 2.4033899 * 5 CARBON 0.0000000 1.3051139 * 3.1803771 1.0744856 * 6 OXYGEN 1.3051139 * 0.0000000 4.1881942 1.8421993 * 7 HYDROGEN 3.1803771 4.1881942 0.0000000 3.9024219 8 HYDROGEN 1.0744856 * 1.8421993 * 3.9024219 0.0000000 9 HYDROGEN 3.0310189 4.3140810 3.0626466 2.7805800 * HYDROGEN 1 HYDROGEN 4.8407739 2 OXYGEN 3.3710251 3 CARBON 2.3658783 * 4 CARBON 1.0538778 * 5 CARBON 3.0310189 6 OXYGEN 4.3140810 7 HYDROGEN 3.0626466 8 HYDROGEN 2.7805800 * 9 HYDROGEN 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.10 , TOTAL = 9660.9 SECONDS ( 161.0 MIN) WALL CLOCK TIME: STEP = 0.21 , TOTAL = 18381.7 SECONDS ( 306.4 MIN) CPU UTILIZATION: STEP = 47.99%, TOTAL = 52.56% CONDITION NUMBER OF OVERLAP MATRIX IS: 3.22889238E+00 ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.28 , TOTAL = 9661.2 SECONDS ( 161.0 MIN) WALL CLOCK TIME: STEP = 0.54 , TOTAL = 18382.2 SECONDS ( 306.4 MIN) CPU UTILIZATION: STEP = 52.15%, TOTAL = 52.56% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.202394409 -265.202394409 0.011817 6.181E-04 1 0.0000 2 -265.203985709 -0.001591300 0.007291 4.037E-04 1 0.0000 3 -265.204218983 -0.000233274 0.002606 9.412E-05 1 0.0000 4 -265.204264879 -0.000045896 0.000902 8.133E-05 1 0.0000 5 -265.204271685 -0.000006806 0.000419 1.147E-04 1 0.0000 6 -265.204273210 -0.000001525 0.000073 4.552E-05 1 0.0000 7 -265.204273496 -0.000000286 0.000071 1.084E-04 1 0.0000 8 -265.204273717 -0.000000222 0.000064 1.543E-05 1 0.0000 9 -265.204273765 -0.000000048 0.000032 2.190E-06 1 0.0000 10 -265.204273778 -0.000000013 0.000012 1.086E-08 1 0.0000 11 -265.204273780 -0.000000002 0.000004 3.051E-09 1 0.0000 12 -265.204273780 0.000000000 0.000001 6.267E-10 1 0.0000 13 -265.204273780 0.000000000 0.000000 2.827E-10 1 0.0000 14 -265.204273780 0.000000000 0.000000 5.074E-11 1 0.0000 15 -265.204273780 0.000000000 0.000000 1.460E-11 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.2042737801 AFTER 15 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 16.80 , TOTAL = 9678.0 SECONDS ( 161.3 MIN) WALL CLOCK TIME: STEP = 30.30 , TOTAL = 18412.5 SECONDS ( 306.9 MIN) CPU UTILIZATION: STEP = 55.45%, TOTAL = 52.56% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.10 , TOTAL = 9678.1 SECONDS ( 161.3 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 18412.8 SECONDS ( 306.9 MIN) CPU UTILIZATION: STEP = 34.78%, TOTAL = 52.56% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.14 , TOTAL = 9678.2 SECONDS ( 161.3 MIN) WALL CLOCK TIME: STEP = 0.38 , TOTAL = 18413.2 SECONDS ( 306.9 MIN) CPU UTILIZATION: STEP = 37.33%, TOTAL = 52.56% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.204340718 -265.204340718 0.000047 1.757E-08 1 0.0000 2 -265.204340739 -0.000000021 0.000017 2.994E-09 1 0.0000 3 -265.204340742 -0.000000003 0.000004 1.380E-09 1 0.0000 4 -265.204340743 0.000000000 0.000002 7.114E-10 1 0.0000 5 -265.204340743 0.000000000 0.000001 3.237E-10 1 0.0000 6 -265.204340743 0.000000000 0.000000 2.017E-10 1 0.0000 7 -265.204340743 0.000000000 0.000000 5.164E-10 1 0.0000 8 -265.204340743 0.000000000 0.000000 9.927E-11 1 0.0000 9 -265.204340743 0.000000000 0.000000 4.293E-11 1 0.0000 10 -265.204340743 0.000000000 0.000000 4.242E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.2043407427 AFTER 10 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 8.74 , TOTAL = 9687.0 SECONDS ( 161.4 MIN) WALL CLOCK TIME: STEP = 20.12 , TOTAL = 18433.3 SECONDS ( 307.2 MIN) CPU UTILIZATION: STEP = 43.44%, TOTAL = 52.55% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.10 , TOTAL = 9687.1 SECONDS ( 161.5 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 18433.6 SECONDS ( 307.2 MIN) CPU UTILIZATION: STEP = 34.76%, TOTAL = 52.55% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.13 , TOTAL = 9687.2 SECONDS ( 161.5 MIN) WALL CLOCK TIME: STEP = 0.37 , TOTAL = 18434.0 SECONDS ( 307.2 MIN) CPU UTILIZATION: STEP = 35.52%, TOTAL = 52.55% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.204407630 -265.204407630 0.000047 1.752E-08 1 0.0000 2 -265.204407651 -0.000000021 0.000017 2.980E-09 1 0.0000 3 -265.204407655 -0.000000003 0.000004 1.373E-09 1 0.0000 4 -265.204407655 0.000000000 0.000002 7.029E-10 1 0.0000 5 -265.204407655 0.000000000 0.000001 3.222E-10 1 0.0000 6 -265.204407655 0.000000000 0.000000 1.980E-10 1 0.0000 7 -265.204407655 0.000000000 0.000000 5.040E-10 1 0.0000 8 -265.204407655 0.000000000 0.000000 9.725E-11 1 0.0000 9 -265.204407655 0.000000000 0.000000 4.245E-11 1 0.0000 10 -265.204407655 0.000000000 0.000000 4.585E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.2044076552 AFTER 10 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 9.94 , TOTAL = 9697.1 SECONDS ( 161.6 MIN) WALL CLOCK TIME: STEP = 20.80 , TOTAL = 18454.8 SECONDS ( 307.6 MIN) CPU UTILIZATION: STEP = 47.79%, TOTAL = 52.55% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.11 , TOTAL = 9697.3 SECONDS ( 161.6 MIN) WALL CLOCK TIME: STEP = 0.32 , TOTAL = 18455.1 SECONDS ( 307.6 MIN) CPU UTILIZATION: STEP = 34.64%, TOTAL = 52.55% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.11 , TOTAL = 9697.4 SECONDS ( 161.6 MIN) WALL CLOCK TIME: STEP = 0.32 , TOTAL = 18455.4 SECONDS ( 307.6 MIN) CPU UTILIZATION: STEP = 34.58%, TOTAL = 52.54% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.204216346 -265.204216346 0.000076 3.961E-08 1 0.0000 2 -265.204216398 -0.000000052 0.000032 7.502E-09 1 0.0000 3 -265.204216406 -0.000000009 0.000007 3.560E-09 1 0.0000 4 -265.204216407 -0.000000001 0.000003 1.508E-09 1 0.0000 5 -265.204216407 0.000000000 0.000002 4.338E-10 1 0.0000 6 -265.204216407 0.000000000 0.000000 5.648E-10 1 0.0000 7 -265.204216407 0.000000000 0.000000 6.868E-10 1 0.0000 8 -265.204216407 0.000000000 0.000000 3.204E-10 1 0.0000 9 -265.204216407 0.000000000 0.000000 1.129E-10 1 0.0000 10 -265.204216407 0.000000000 0.000000 5.917E-12 1 0.0000 11 -265.204216407 0.000000000 0.000000 4.307E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.2042164072 AFTER 11 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 11.34 , TOTAL = 9708.7 SECONDS ( 161.8 MIN) WALL CLOCK TIME: STEP = 21.63 , TOTAL = 18477.0 SECONDS ( 308.0 MIN) CPU UTILIZATION: STEP = 52.43%, TOTAL = 52.54% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.31 , TOTAL = 9709.0 SECONDS ( 161.8 MIN) WALL CLOCK TIME: STEP = 0.30 , TOTAL = 18477.3 SECONDS ( 308.0 MIN) CPU UTILIZATION: STEP = 102.17%, TOTAL = 52.55% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.29 , TOTAL = 9709.3 SECONDS ( 161.8 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 18477.6 SECONDS ( 308.0 MIN) CPU UTILIZATION: STEP = 100.65%, TOTAL = 52.55% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.204158956 -265.204158956 0.000032 6.334E-09 1 0.0000 2 -265.204158963 -0.000000007 0.000009 1.277E-09 1 0.0000 3 -265.204158964 -0.000000001 0.000002 5.802E-10 1 0.0000 4 -265.204158964 0.000000000 0.000003 2.717E-10 1 0.0000 5 -265.204158964 0.000000000 0.000001 8.478E-11 1 0.0000 6 -265.204158964 0.000000000 0.000000 8.251E-11 1 0.0000 7 -265.204158964 0.000000000 0.000000 6.385E-11 1 0.0000 8 -265.204158964 0.000000000 0.000000 6.842E-11 1 0.0000 9 -265.204158964 0.000000000 0.000000 1.608E-11 1 0.0000 10 -265.204158964 0.000000000 0.000000 1.078E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.2041589642 AFTER 10 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 9.80 , TOTAL = 9719.1 SECONDS ( 162.0 MIN) WALL CLOCK TIME: STEP = 20.41 , TOTAL = 18498.0 SECONDS ( 308.3 MIN) CPU UTILIZATION: STEP = 48.02%, TOTAL = 52.54% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.12 , TOTAL = 9719.2 SECONDS ( 162.0 MIN) WALL CLOCK TIME: STEP = 0.35 , TOTAL = 18498.4 SECONDS ( 308.3 MIN) CPU UTILIZATION: STEP = 34.51%, TOTAL = 52.54% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.11 , TOTAL = 9719.3 SECONDS ( 162.0 MIN) WALL CLOCK TIME: STEP = 0.34 , TOTAL = 18498.7 SECONDS ( 308.3 MIN) CPU UTILIZATION: STEP = 32.73%, TOTAL = 52.54% Norm(a2) = 0.2623039673 Norm(b2) = 0.1424272407 Norm(a1) = 0.1995587212 Norm(b1) = 0.2117119562 Alpha(a2,b2) = 0.2970467799 Alpha(a1,b1) = 0.3798876773 Alpha(a1,a2) = 0.9747094678 Alpha(b1,b2) = 0.9415828278 Alpha(a1,b2) = 0.2020731747 Alpha(a2,b1) = 0.4957388667 Lambda 1 = 0.5534917956 Lambda 2 = 0.6382095194 Lambda sc = 0.4134635443 Lambda = 0.4134635443 DELTA ENERGY IS 0.012866360660 NSERCH=159 ENERGY= -265.2818376 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 HYDROGEN 1.0 0.0062560 -0.0042741 0.0000000 2 OXYGEN 8.0 0.0302696 0.0882273 0.0000000 3 CARBON 6.0 -0.0433130 -0.0137443 0.0000000 4 CARBON 6.0 0.0247297 0.0131545 0.0000000 5 CARBON 6.0 0.0166663 -0.0402358 0.0000000 6 OXYGEN 8.0 0.0204109 -0.0549301 0.0000000 7 HYDROGEN 1.0 0.0007443 -0.0121712 0.0000000 8 HYDROGEN 1.0 -0.0375628 0.0183158 0.0000000 9 HYDROGEN 1.0 -0.0182009 0.0056580 0.0000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 SYM.CRD. 2.1923850 -0.0012555 2 SYM.CRD. -0.3174282 -0.0112585 3 SYM.CRD. 0.1453844 -0.0256856 4 SYM.CRD. -0.4398602 0.0856501 5 SYM.CRD. -3.3983957 -0.0005362 6 SYM.CRD. -1.5154794 0.0922041 7 SYM.CRD. 0.0000000 0.0000000 8 SYM.CRD. 0.0000000 0.0000000 9 SYM.CRD. -0.6178737 -0.0533856 10 SYM.CRD. 0.3027743 -0.0139853 11 SYM.CRD. 0.0000000 0.0000000 12 SYM.CRD. -0.7374582 0.0157466 13 SYM.CRD. -0.0485646 0.0220890 14 SYM.CRD. 0.2666302 -0.0003478 15 SYM.CRD. -0.0872373 0.0076928 16 SYM.CRD. -0.1735695 -0.0502442 17 SYM.CRD. 0.0645477 0.0138986 18 SYM.CRD. 0.0000000 0.0000000 19 SYM.CRD. 0.7692581 -0.0105865 20 SYM.CRD. 0.0000000 0.0000000 21 SYM.CRD. 0.0000000 0.0000000 MAXIMUM GRADIENT = 0.0922041 RMS GRADIENT = 0.0333069 HESSIAN UPDATED USING THE BFGS FORMULA RADIUS OF STEP TAKEN= 0.07368 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00027936 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000006 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000010 THE ROOT MEAN SQUARE ERROR IN ITERATION 5 IS 0.00000008 THE ROOT MEAN SQUARE ERROR IN ITERATION 6 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 7 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00126002 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.03513245 TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.12 , TOTAL = 9719.4 SECONDS ( 162.0 MIN) WALL CLOCK TIME: STEP = 0.32 , TOTAL = 18499.0 SECONDS ( 308.3 MIN) CPU UTILIZATION: STEP = 37.46%, TOTAL = 52.54% NSERCH= 160 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -1.4700965334 0.7143138586 0.0000000000 OXYGEN 8.0 0.1718442389 -0.5351724228 0.0000000000 CARBON 6.0 0.8951203996 -1.6867825877 0.0000000000 CARBON 6.0 0.3018304523 -2.8791633681 0.0000000000 CARBON 6.0 -1.2018057070 -1.1270955283 0.0000000000 OXYGEN 8.0 -1.9916695165 -0.0792087809 0.0000000000 HYDROGEN 1.0 1.9608962822 -1.4872700092 0.0000000000 HYDROGEN 1.0 -1.8914131381 -1.9467249317 0.0000000000 HYDROGEN 1.0 0.0754246614 -3.9085607586 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -1.4700965334 0.7143138586 0.0000000000 OXYGEN 8.0 0.1718442389 -0.5351724228 0.0000000000 CARBON 6.0 0.8951203996 -1.6867825877 0.0000000000 CARBON 6.0 0.3018304523 -2.8791633681 0.0000000000 CARBON 6.0 -1.2018057070 -1.1270955283 0.0000000000 OXYGEN 8.0 -1.9916695165 -0.0792087809 0.0000000000 HYDROGEN 1.0 1.9608962822 -1.4872700092 0.0000000000 HYDROGEN 1.0 -1.8914131381 -1.9467249317 0.0000000000 HYDROGEN 1.0 0.0754246614 -3.9085607586 0.0000000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 1 2 3.8990618 2.0632948 2 STRETCH 1 6 1.7944603 0.9495876 3 STRETCH 2 3 2.5698428 1.3599023 4 STRETCH 3 4 2.5167893 1.3318276 5 STRETCH 3 7 2.0490099 1.0842894 6 STRETCH 4 5 4.3630427 2.3088230 7 STRETCH 4 9 1.9917735 1.0540012 8 STRETCH 5 6 2.4797579 1.3122315 9 STRETCH 5 8 2.0241698 1.0711446 10 BEND 1 2 3 2.7820827 159.4015969 11 BEND 1 6 5 1.9142026 109.6757291 12 BEND 2 1 6 1.5017857 86.0459846 13 BEND 2 3 4 2.1190987 121.4154146 14 BEND 2 3 7 1.9465330 111.5281246 15 BEND 3 4 5 1.1709389 67.0898565 16 BEND 3 4 9 2.8963861 165.9507003 17 BEND 4 3 7 2.2175536 127.0564608 18 BEND 4 5 6 3.0782620 176.3714183 19 BEND 4 5 8 1.4086987 80.7124905 20 BEND 5 4 9 2.2158603 126.9594433 21 BEND 6 5 8 1.7962246 102.9160913 22 TORSION 1 2 3 4 0.0000000 0.0000000 23 TORSION 1 6 5 4 0.0000000 0.0000000 24 TORSION 2 1 6 5 0.0000000 0.0000009 25 TORSION 2 3 4 5 0.0000000 0.0000000 26 TORSION 3 2 1 6 0.0000000 0.0000000 27 TORSION 3 4 5 6 0.0000000 0.0000000 28 TORSION 7 3 4 9 0.0000000 0.0000000 29 TORSION 8 5 4 9 0.0000000 0.0000000 30 PLA.BEND 1 2 3 7 0.0000000 0.0000000 31 PLA.BEND 1 6 5 8 0.0000000 0.0000000 32 PLA.BEND 2 3 4 9 0.0000000 0.0000000 33 PLA.BEND 3 4 5 8 0.0000000 0.0000000 34 PLA.BEND 5 4 3 7 0.0000000 0.0000000 35 PLA.BEND 6 5 4 9 0.0000000 0.0000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ HYDROGEN OXYGEN CARBON CARBON 1 HYDROGEN 0.0000000 2.0632948 * 3.3703880 4.0065950 2 OXYGEN 2.0632948 * 0.0000000 1.3599023 * 2.3475924 * 3 CARBON 3.3703880 1.3599023 * 0.0000000 1.3318276 * 4 CARBON 4.0065950 2.3475924 * 1.3318276 * 0.0000000 5 CARBON 1.8608516 * 1.4957564 * 2.1703338 * 2.3088230 * 6 OXYGEN 0.9495876 * 2.2110393 * 3.3042169 3.6193767 7 HYDROGEN 4.0766019 2.0266221 * 1.0842894 * 2.1656100 * 8 HYDROGEN 2.6941854 * 2.4999023 * 2.7986317 * 2.3832245 * 9 HYDROGEN 4.8743826 3.3747660 2.3681637 * 1.0540012 * CARBON OXYGEN HYDROGEN HYDROGEN 1 HYDROGEN 1.8608516 * 0.9495876 * 4.0766019 2.6941854 * 2 OXYGEN 1.4957564 * 2.2110393 * 2.0266221 * 2.4999023 * 3 CARBON 2.1703338 * 3.3042169 1.0842894 * 2.7986317 * 4 CARBON 2.3088230 * 3.6193767 2.1656100 * 2.3832245 * 5 CARBON 0.0000000 1.3122315 * 3.1831446 1.0711446 * 6 OXYGEN 1.3122315 * 0.0000000 4.1958805 1.8702053 * 7 HYDROGEN 3.1831446 4.1958805 0.0000000 3.8796117 8 HYDROGEN 1.0711446 * 1.8702053 * 3.8796117 0.0000000 9 HYDROGEN 3.0606970 4.3516451 3.0688193 2.7779940 * HYDROGEN 1 HYDROGEN 4.8743826 2 OXYGEN 3.3747660 3 CARBON 2.3681637 * 4 CARBON 1.0540012 * 5 CARBON 3.0606970 6 OXYGEN 4.3516451 7 HYDROGEN 3.0688193 8 HYDROGEN 2.7779940 * 9 HYDROGEN 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.07 , TOTAL = 9719.5 SECONDS ( 162.0 MIN) WALL CLOCK TIME: STEP = 0.21 , TOTAL = 18499.2 SECONDS ( 308.3 MIN) CPU UTILIZATION: STEP = 33.42%, TOTAL = 52.54% CONDITION NUMBER OF OVERLAP MATRIX IS: 3.22154829E+00 ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.17 , TOTAL = 9719.7 SECONDS ( 162.0 MIN) WALL CLOCK TIME: STEP = 0.54 , TOTAL = 18499.8 SECONDS ( 308.3 MIN) CPU UTILIZATION: STEP = 31.60%, TOTAL = 52.54% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.212039832 -265.212039832 0.006203 1.267E-04 1 0.0000 2 -265.212348492 -0.000308660 0.003559 1.005E-04 1 0.0000 3 -265.212400324 -0.000051833 0.001016 3.240E-05 1 0.0000 4 -265.212407498 -0.000007174 0.000416 1.969E-05 1 0.0000 5 -265.212408913 -0.000001415 0.000132 2.923E-05 1 0.0000 6 -265.212409195 -0.000000282 0.000060 1.817E-05 1 0.0000 7 -265.212409280 -0.000000084 0.000037 2.579E-05 1 0.0000 8 -265.212409337 -0.000000058 0.000029 4.624E-06 1 0.0000 9 -265.212409352 -0.000000015 0.000014 3.396E-07 1 0.0000 10 -265.212409355 -0.000000003 0.000004 3.939E-09 1 0.0000 11 -265.212409356 0.000000000 0.000002 5.273E-10 1 0.0000 12 -265.212409356 0.000000000 0.000001 9.517E-11 1 0.0000 13 -265.212409356 0.000000000 0.000000 4.251E-11 1 0.0000 14 -265.212409356 0.000000000 0.000000 8.881E-12 1 0.0000 15 -265.212409356 0.000000000 0.000000 2.789E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.2124093555 AFTER 15 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 16.11 , TOTAL = 9735.8 SECONDS ( 162.3 MIN) WALL CLOCK TIME: STEP = 29.38 , TOTAL = 18529.1 SECONDS ( 308.8 MIN) CPU UTILIZATION: STEP = 54.84%, TOTAL = 52.54% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.35 , TOTAL = 9736.1 SECONDS ( 162.3 MIN) WALL CLOCK TIME: STEP = 0.35 , TOTAL = 18529.5 SECONDS ( 308.8 MIN) CPU UTILIZATION: STEP = 100.44%, TOTAL = 52.54% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.30 , TOTAL = 9736.4 SECONDS ( 162.3 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 18529.8 SECONDS ( 308.8 MIN) CPU UTILIZATION: STEP = 102.01%, TOTAL = 52.54% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.212475377 -265.212475377 0.000037 1.291E-08 1 0.0000 2 -265.212475390 -0.000000014 0.000013 2.590E-09 1 0.0000 3 -265.212475392 -0.000000002 0.000003 1.456E-09 1 0.0000 4 -265.212475393 0.000000000 0.000002 6.696E-10 1 0.0000 5 -265.212475393 0.000000000 0.000000 3.922E-10 1 0.0000 6 -265.212475393 0.000000000 0.000000 3.557E-10 1 0.0000 7 -265.212475393 0.000000000 0.000000 2.323E-10 1 0.0000 8 -265.212475393 0.000000000 0.000000 9.548E-11 1 0.0000 9 -265.212475393 0.000000000 0.000000 1.249E-11 1 0.0000 10 -265.212475393 0.000000000 0.000000 6.088E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.2124753927 AFTER 10 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 10.01 , TOTAL = 9746.5 SECONDS ( 162.4 MIN) WALL CLOCK TIME: STEP = 19.66 , TOTAL = 18549.5 SECONDS ( 309.2 MIN) CPU UTILIZATION: STEP = 50.91%, TOTAL = 52.54% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.16 , TOTAL = 9746.6 SECONDS ( 162.4 MIN) WALL CLOCK TIME: STEP = 0.32 , TOTAL = 18549.8 SECONDS ( 309.2 MIN) CPU UTILIZATION: STEP = 50.37%, TOTAL = 52.54% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.15 , TOTAL = 9746.8 SECONDS ( 162.4 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 18550.1 SECONDS ( 309.2 MIN) CPU UTILIZATION: STEP = 52.25%, TOTAL = 52.54% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.212541347 -265.212541347 0.000037 1.290E-08 1 0.0000 2 -265.212541361 -0.000000014 0.000013 2.582E-09 1 0.0000 3 -265.212541363 -0.000000002 0.000003 1.450E-09 1 0.0000 4 -265.212541364 0.000000000 0.000002 6.582E-10 1 0.0000 5 -265.212541364 0.000000000 0.000000 3.945E-10 1 0.0000 6 -265.212541364 0.000000000 0.000000 3.532E-10 1 0.0000 7 -265.212541364 0.000000000 0.000000 2.319E-10 1 0.0000 8 -265.212541364 0.000000000 0.000000 9.585E-11 1 0.0000 9 -265.212541364 0.000000000 0.000000 1.246E-11 1 0.0000 10 -265.212541364 0.000000000 0.000000 6.169E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.2125413635 AFTER 10 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 10.55 , TOTAL = 9757.3 SECONDS ( 162.6 MIN) WALL CLOCK TIME: STEP = 19.82 , TOTAL = 18569.9 SECONDS ( 309.5 MIN) CPU UTILIZATION: STEP = 53.24%, TOTAL = 52.54% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.14 , TOTAL = 9757.5 SECONDS ( 162.6 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 18570.2 SECONDS ( 309.5 MIN) CPU UTILIZATION: STEP = 48.36%, TOTAL = 52.54% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.16 , TOTAL = 9757.6 SECONDS ( 162.6 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 18570.5 SECONDS ( 309.5 MIN) CPU UTILIZATION: STEP = 55.54%, TOTAL = 52.54% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.212352676 -265.212352676 0.000065 3.100E-08 1 0.0000 2 -265.212352715 -0.000000039 0.000025 6.282E-09 1 0.0000 3 -265.212352722 -0.000000006 0.000005 3.187E-09 1 0.0000 4 -265.212352722 -0.000000001 0.000003 1.288E-09 1 0.0000 5 -265.212352722 0.000000000 0.000002 4.024E-10 1 0.0000 6 -265.212352722 0.000000000 0.000000 4.825E-10 1 0.0000 7 -265.212352722 0.000000000 0.000000 7.309E-10 1 0.0000 8 -265.212352722 0.000000000 0.000000 2.629E-10 1 0.0000 9 -265.212352722 0.000000000 0.000000 8.265E-11 1 0.0000 10 -265.212352722 0.000000000 0.000000 3.018E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.2123527223 AFTER 10 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 11.23 , TOTAL = 9768.9 SECONDS ( 162.8 MIN) WALL CLOCK TIME: STEP = 19.78 , TOTAL = 18590.2 SECONDS ( 309.8 MIN) CPU UTILIZATION: STEP = 56.78%, TOTAL = 52.55% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.09 , TOTAL = 9768.9 SECONDS ( 162.8 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 18590.5 SECONDS ( 309.8 MIN) CPU UTILIZATION: STEP = 31.29%, TOTAL = 52.55% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.13 , TOTAL = 9769.1 SECONDS ( 162.8 MIN) WALL CLOCK TIME: STEP = 0.34 , TOTAL = 18590.9 SECONDS ( 309.8 MIN) CPU UTILIZATION: STEP = 38.57%, TOTAL = 52.55% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.212296009 -265.212296009 0.000022 5.662E-09 1 0.0000 2 -265.212296014 -0.000000004 0.000013 2.733E-09 1 0.0000 3 -265.212296015 -0.000000001 0.000003 8.170E-10 1 0.0000 4 -265.212296015 0.000000000 0.000003 2.143E-10 1 0.0000 5 -265.212296015 0.000000000 0.000000 8.268E-11 1 0.0000 6 -265.212296015 0.000000000 0.000000 6.341E-11 1 0.0000 7 -265.212296015 0.000000000 0.000000 1.025E-10 1 0.0000 8 -265.212296015 0.000000000 0.000000 4.850E-11 1 0.0000 9 -265.212296015 0.000000000 0.000000 8.535E-12 1 0.0000 10 -265.212296015 0.000000000 0.000000 2.071E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.2122960148 AFTER 10 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 11.06 , TOTAL = 9780.1 SECONDS ( 163.0 MIN) WALL CLOCK TIME: STEP = 20.92 , TOTAL = 18611.8 SECONDS ( 310.2 MIN) CPU UTILIZATION: STEP = 52.87%, TOTAL = 52.55% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.28 , TOTAL = 9780.4 SECONDS ( 163.0 MIN) WALL CLOCK TIME: STEP = 0.28 , TOTAL = 18612.1 SECONDS ( 310.2 MIN) CPU UTILIZATION: STEP = 100.55%, TOTAL = 52.55% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.30 , TOTAL = 9780.7 SECONDS ( 163.0 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 18612.3 SECONDS ( 310.2 MIN) CPU UTILIZATION: STEP = 104.13%, TOTAL = 52.55% Norm(a2) = 0.2692473425 Norm(b2) = 0.1059791974 Norm(a1) = 0.2623039673 Norm(b1) = 0.1424272407 Alpha(a2,b2) = 0.5951481150 Alpha(a1,b1) = 0.2970467799 Alpha(a1,a2) = 0.9899137470 Alpha(b1,b2) = 0.9457239948 Alpha(a1,b2) = 0.5324344289 Alpha(a2,b1) = 0.3871563497 Lambda 1 = 0.8674193455 Lambda 2 = 1.2707982395 Lambda sc = 1.1434005217 Lambda = 0.8674193455 DELTA ENERGY IS 0.012632447982 NSERCH=160 ENERGY= -265.2832295 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 HYDROGEN 1.0 0.0059461 -0.0017379 0.0000000 2 OXYGEN 8.0 -0.0196805 0.0472686 0.0000000 3 CARBON 6.0 -0.0189190 -0.0377211 0.0000000 4 CARBON 6.0 0.0353072 0.0335715 0.0000000 5 CARBON 6.0 0.0405941 0.0004668 0.0000000 6 OXYGEN 8.0 0.0145991 -0.0531487 0.0000000 7 HYDROGEN 1.0 -0.0007662 -0.0091931 0.0000000 8 HYDROGEN 1.0 -0.0394665 0.0157180 0.0000000 9 HYDROGEN 1.0 -0.0176144 0.0047759 0.0000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 SYM.CRD. 2.1936909 -0.0020634 2 SYM.CRD. -0.3156120 0.0007364 3 SYM.CRD. 0.1481170 -0.0253586 4 SYM.CRD. -0.4484175 0.0104402 5 SYM.CRD. -3.4079893 0.0016067 6 SYM.CRD. -1.5419383 0.0757874 7 SYM.CRD. 0.0000000 0.0000000 8 SYM.CRD. 0.0000000 0.0000000 9 SYM.CRD. -0.6177426 -0.0034930 10 SYM.CRD. 0.3145305 -0.0122264 11 SYM.CRD. 0.0000000 0.0000000 12 SYM.CRD. -0.7352207 -0.0186063 13 SYM.CRD. -0.0496241 -0.0029299 14 SYM.CRD. 0.2775752 -0.0223473 15 SYM.CRD. -0.0979915 -0.0075677 16 SYM.CRD. -0.1635307 -0.0437239 17 SYM.CRD. 0.0638655 0.0078298 18 SYM.CRD. 0.0000000 0.0000000 19 SYM.CRD. 0.7819595 -0.0123533 20 SYM.CRD. 0.0000000 0.0000000 21 SYM.CRD. 0.0000000 0.0000000 MAXIMUM GRADIENT = 0.0757874 RMS GRADIENT = 0.0214942 HESSIAN UPDATED USING THE BFGS FORMULA RADIUS OF STEP TAKEN= 0.08919 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00051514 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000007 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000005 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000006 THE ROOT MEAN SQUARE ERROR IN ITERATION 5 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 6 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 7 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00140940 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.02759653 TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.29 , TOTAL = 9781.0 SECONDS ( 163.0 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 18612.6 SECONDS ( 310.2 MIN) CPU UTILIZATION: STEP = 100.61%, TOTAL = 52.55% NSERCH= 161 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -1.4718124748 0.7227965012 0.0000000000 OXYGEN 8.0 0.1571649777 -0.5370316588 0.0000000000 CARBON 6.0 0.8929545068 -1.6888020540 0.0000000000 CARBON 6.0 0.3034716311 -2.8864232041 0.0000000000 CARBON 6.0 -1.1929487893 -1.1215206477 0.0000000000 OXYGEN 8.0 -1.9880045066 -0.0740727200 0.0000000000 HYDROGEN 1.0 1.9554205893 -1.4681734833 0.0000000000 HYDROGEN 1.0 -1.8415911517 -1.9680589789 0.0000000000 HYDROGEN 1.0 0.1083883002 -3.9227035407 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -1.4718124748 0.7227965012 0.0000000000 OXYGEN 8.0 0.1571649777 -0.5370316588 0.0000000000 CARBON 6.0 0.8929545068 -1.6888020540 0.0000000000 CARBON 6.0 0.3034716311 -2.8864232041 0.0000000000 CARBON 6.0 -1.1929487893 -1.1215206477 0.0000000000 OXYGEN 8.0 -1.9880045066 -0.0740727200 0.0000000000 HYDROGEN 1.0 1.9554205893 -1.4681734833 0.0000000000 HYDROGEN 1.0 -1.8415911517 -1.9680589789 0.0000000000 HYDROGEN 1.0 0.1083883002 -3.9227035407 0.0000000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 1 2 3.8915210 2.0593044 2 STRETCH 1 6 1.7941998 0.9494497 3 STRETCH 2 3 2.5827524 1.3667338 4 STRETCH 3 4 2.5224738 1.3348358 5 STRETCH 3 7 2.0506019 1.0851319 6 STRETCH 4 5 4.3726459 2.3139047 7 STRETCH 4 9 1.9926840 1.0544830 8 STRETCH 5 6 2.4850154 1.3150136 9 STRETCH 5 8 2.0153412 1.0664727 10 BEND 1 2 3 2.7975824 160.2896643 11 BEND 1 6 5 1.9175209 109.8658575 12 BEND 2 1 6 1.4873050 85.2163007 13 BEND 2 3 4 2.1157100 121.2212554 14 BEND 2 3 7 1.9345344 110.8406565 15 BEND 3 4 5 1.1606577 66.5007880 16 BEND 3 4 9 2.8702709 164.4544114 17 BEND 4 3 7 2.2329409 127.9380881 18 BEND 4 5 6 3.0875945 176.9061341 19 BEND 4 5 8 1.3570674 77.7542363 20 BEND 5 4 9 2.2522567 129.0448006 21 BEND 6 5 8 1.8385234 105.3396296 22 TORSION 1 2 3 4 0.0000000 0.0000015 23 TORSION 1 6 5 4 0.0000000 0.0000000 24 TORSION 2 1 6 5 0.0000000 0.0000000 25 TORSION 2 3 4 5 0.0000000 0.0000000 26 TORSION 3 2 1 6 0.0000000 0.0000015 27 TORSION 3 4 5 6 0.0000000 0.0000000 28 TORSION 7 3 4 9 0.0000000 0.0000000 29 TORSION 8 5 4 9 0.0000000 0.0000000 30 PLA.BEND 1 2 3 7 0.0000000 0.0000000 31 PLA.BEND 1 6 5 8 0.0000000 0.0000000 32 PLA.BEND 2 3 4 9 0.0000000 0.0000000 33 PLA.BEND 3 4 5 8 0.0000000 0.0000000 34 PLA.BEND 5 4 3 7 0.0000000 0.0000000 35 PLA.BEND 6 5 4 9 0.0000000 0.0000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ HYDROGEN OXYGEN CARBON CARBON 1 HYDROGEN 0.0000000 2.0593044 * 3.3775628 4.0222010 2 OXYGEN 2.0593044 * 0.0000000 1.3667338 * 2.3539427 * 3 CARBON 3.3775628 1.3667338 * 0.0000000 1.3348358 * 4 CARBON 4.0222010 2.3539427 * 1.3348358 * 0.0000000 5 CARBON 1.8652803 * 1.4712017 * 2.1616662 * 2.3139047 * 6 OXYGEN 0.9494497 * 2.1945576 * 3.3026165 3.6276960 7 HYDROGEN 4.0677114 2.0250305 * 1.0851319 * 2.1772385 * 8 HYDROGEN 2.7161442 * 2.4582240 * 2.7487678 * 2.3333854 * 9 HYDROGEN 4.9069038 3.3860232 2.3676697 * 1.0544830 * CARBON OXYGEN HYDROGEN HYDROGEN 1 HYDROGEN 1.8652803 * 0.9494497 * 4.0677114 2.7161442 * 2 OXYGEN 1.4712017 * 2.1945576 * 2.0250305 * 2.4582240 * 3 CARBON 2.1616662 * 3.3026165 1.0851319 * 2.7487678 * 4 CARBON 2.3139047 * 3.6276960 2.1772385 * 2.3333854 * 5 CARBON 0.0000000 1.3150136 * 3.1673961 1.0664727 * 6 OXYGEN 1.3150136 * 0.0000000 4.1825971 1.8996370 * 7 HYDROGEN 3.1673961 4.1825971 0.0000000 3.8297759 8 HYDROGEN 1.0664727 * 1.8996370 * 3.8297759 0.0000000 9 HYDROGEN 3.0887058 4.3825588 3.0718473 2.7609881 * HYDROGEN 1 HYDROGEN 4.9069038 2 OXYGEN 3.3860232 3 CARBON 2.3676697 * 4 CARBON 1.0544830 * 5 CARBON 3.0887058 6 OXYGEN 4.3825588 7 HYDROGEN 3.0718473 8 HYDROGEN 2.7609881 * 9 HYDROGEN 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.21 , TOTAL = 9781.2 SECONDS ( 163.0 MIN) WALL CLOCK TIME: STEP = 0.21 , TOTAL = 18612.8 SECONDS ( 310.2 MIN) CPU UTILIZATION: STEP = 100.56%, TOTAL = 52.55% CONDITION NUMBER OF OVERLAP MATRIX IS: 3.21555992E+00 ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.49 , TOTAL = 9781.7 SECONDS ( 163.0 MIN) WALL CLOCK TIME: STEP = 0.49 , TOTAL = 18613.3 SECONDS ( 310.2 MIN) CPU UTILIZATION: STEP = 99.63%, TOTAL = 52.55% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.219994679 -265.219994679 0.007876 2.613E-04 1 0.0000 2 -265.220653913 -0.000659234 0.004583 1.762E-04 1 0.0000 3 -265.220755799 -0.000101887 0.001196 5.863E-05 1 0.0000 4 -265.220767467 -0.000011668 0.000632 3.651E-05 1 0.0000 5 -265.220770185 -0.000002718 0.000129 4.524E-05 1 0.0000 6 -265.220770635 -0.000000450 0.000051 3.116E-05 1 0.0000 7 -265.220770784 -0.000000149 0.000045 5.919E-05 1 0.0000 8 -265.220770898 -0.000000114 0.000055 7.953E-06 1 0.0000 9 -265.220770923 -0.000000025 0.000025 4.641E-07 1 0.0000 10 -265.220770928 -0.000000005 0.000006 1.454E-08 1 0.0000 11 -265.220770928 -0.000000001 0.000002 2.580E-09 1 0.0000 12 -265.220770928 0.000000000 0.000001 6.424E-10 1 0.0000 13 -265.220770928 0.000000000 0.000000 1.620E-10 1 0.0000 14 -265.220770928 0.000000000 0.000000 2.817E-11 1 0.0000 15 -265.220770928 0.000000000 0.000000 5.311E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.2207709285 AFTER 15 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 13.34 , TOTAL = 9795.0 SECONDS ( 163.3 MIN) WALL CLOCK TIME: STEP = 29.29 , TOTAL = 18642.6 SECONDS ( 310.7 MIN) CPU UTILIZATION: STEP = 45.55%, TOTAL = 52.54% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.28 , TOTAL = 9795.3 SECONDS ( 163.3 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 18642.9 SECONDS ( 310.7 MIN) CPU UTILIZATION: STEP = 97.02%, TOTAL = 52.54% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.33 , TOTAL = 9795.6 SECONDS ( 163.3 MIN) WALL CLOCK TIME: STEP = 0.32 , TOTAL = 18643.2 SECONDS ( 310.7 MIN) CPU UTILIZATION: STEP = 102.45%, TOTAL = 52.54% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.220838700 -265.220838700 0.000038 1.265E-08 1 0.0000 2 -265.220838714 -0.000000014 0.000013 2.539E-09 1 0.0000 3 -265.220838716 -0.000000002 0.000003 1.355E-09 1 0.0000 4 -265.220838717 0.000000000 0.000001 5.879E-10 1 0.0000 5 -265.220838717 0.000000000 0.000000 3.344E-10 1 0.0000 6 -265.220838717 0.000000000 0.000000 3.140E-10 1 0.0000 7 -265.220838717 0.000000000 0.000000 2.177E-10 1 0.0000 8 -265.220838717 0.000000000 0.000000 8.829E-11 1 0.0000 9 -265.220838717 0.000000000 0.000000 1.247E-11 1 0.0000 10 -265.220838717 0.000000000 0.000000 5.950E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.2208387166 AFTER 10 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 10.23 , TOTAL = 9805.9 SECONDS ( 163.4 MIN) WALL CLOCK TIME: STEP = 20.91 , TOTAL = 18664.1 SECONDS ( 311.1 MIN) CPU UTILIZATION: STEP = 48.92%, TOTAL = 52.54% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.15 , TOTAL = 9806.0 SECONDS ( 163.4 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 18664.4 SECONDS ( 311.1 MIN) CPU UTILIZATION: STEP = 51.97%, TOTAL = 52.54% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.16 , TOTAL = 9806.2 SECONDS ( 163.4 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 18664.7 SECONDS ( 311.1 MIN) CPU UTILIZATION: STEP = 55.73%, TOTAL = 52.54% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.220906420 -265.220906420 0.000038 1.265E-08 1 0.0000 2 -265.220906434 -0.000000014 0.000013 2.535E-09 1 0.0000 3 -265.220906436 -0.000000002 0.000003 1.350E-09 1 0.0000 4 -265.220906436 0.000000000 0.000001 5.778E-10 1 0.0000 5 -265.220906436 0.000000000 0.000000 3.333E-10 1 0.0000 6 -265.220906436 0.000000000 0.000000 3.102E-10 1 0.0000 7 -265.220906436 0.000000000 0.000000 2.143E-10 1 0.0000 8 -265.220906436 0.000000000 0.000000 8.769E-11 1 0.0000 9 -265.220906436 0.000000000 0.000000 1.258E-11 1 0.0000 10 -265.220906436 0.000000000 0.000000 6.256E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.2209064365 AFTER 10 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 8.88 , TOTAL = 9815.1 SECONDS ( 163.6 MIN) WALL CLOCK TIME: STEP = 19.58 , TOTAL = 18684.3 SECONDS ( 311.4 MIN) CPU UTILIZATION: STEP = 45.35%, TOTAL = 52.53% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.29 , TOTAL = 9815.4 SECONDS ( 163.6 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 18684.6 SECONDS ( 311.4 MIN) CPU UTILIZATION: STEP = 100.45%, TOTAL = 52.53% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.29 , TOTAL = 9815.6 SECONDS ( 163.6 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 18684.9 SECONDS ( 311.4 MIN) CPU UTILIZATION: STEP = 100.68%, TOTAL = 52.53% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.220715697 -265.220715697 0.000063 3.017E-08 1 0.0000 2 -265.220715736 -0.000000039 0.000024 6.089E-09 1 0.0000 3 -265.220715742 -0.000000006 0.000005 2.913E-09 1 0.0000 4 -265.220715742 -0.000000001 0.000002 1.100E-09 1 0.0000 5 -265.220715742 0.000000000 0.000002 3.299E-10 1 0.0000 6 -265.220715742 0.000000000 0.000000 3.944E-10 1 0.0000 7 -265.220715742 0.000000000 0.000000 6.474E-10 1 0.0000 8 -265.220715742 0.000000000 0.000000 2.227E-10 1 0.0000 9 -265.220715742 0.000000000 0.000000 8.083E-11 1 0.0000 10 -265.220715742 0.000000000 0.000000 3.522E-12 1 0.0000 11 -265.220715742 0.000000000 0.000000 3.775E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.2207157425 AFTER 11 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 12.32 , TOTAL = 9828.0 SECONDS ( 163.8 MIN) WALL CLOCK TIME: STEP = 24.71 , TOTAL = 18709.6 SECONDS ( 311.8 MIN) CPU UTILIZATION: STEP = 49.86%, TOTAL = 52.53% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.29 , TOTAL = 9828.3 SECONDS ( 163.8 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 18709.9 SECONDS ( 311.8 MIN) CPU UTILIZATION: STEP = 100.80%, TOTAL = 52.53% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.39 , TOTAL = 9828.6 SECONDS ( 163.8 MIN) WALL CLOCK TIME: STEP = 0.38 , TOTAL = 18710.2 SECONDS ( 311.8 MIN) CPU UTILIZATION: STEP = 103.36%, TOTAL = 52.53% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.220660479 -265.220660479 0.000023 5.646E-09 1 0.0000 2 -265.220660484 -0.000000005 0.000013 2.638E-09 1 0.0000 3 -265.220660485 -0.000000001 0.000003 8.258E-10 1 0.0000 4 -265.220660485 0.000000000 0.000003 2.021E-10 1 0.0000 5 -265.220660485 0.000000000 0.000000 7.491E-11 1 0.0000 6 -265.220660485 0.000000000 0.000000 5.775E-11 1 0.0000 7 -265.220660485 0.000000000 0.000000 1.028E-10 1 0.0000 8 -265.220660485 0.000000000 0.000000 5.379E-11 1 0.0000 9 -265.220660485 0.000000000 0.000000 8.690E-12 1 0.0000 10 -265.220660485 0.000000000 0.000000 1.526E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.2206604850 AFTER 10 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 9.30 , TOTAL = 9837.9 SECONDS ( 164.0 MIN) WALL CLOCK TIME: STEP = 19.55 , TOTAL = 18729.8 SECONDS ( 312.2 MIN) CPU UTILIZATION: STEP = 47.57%, TOTAL = 52.53% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.30 , TOTAL = 9838.3 SECONDS ( 164.0 MIN) WALL CLOCK TIME: STEP = 0.30 , TOTAL = 18730.1 SECONDS ( 312.2 MIN) CPU UTILIZATION: STEP = 101.17%, TOTAL = 52.53% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.30 , TOTAL = 9838.5 SECONDS ( 164.0 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 18730.4 SECONDS ( 312.2 MIN) CPU UTILIZATION: STEP = 104.13%, TOTAL = 52.53% Norm(a2) = 0.2820367490 Norm(b2) = 0.1056223903 Norm(a1) = 0.2692473425 Norm(b1) = 0.1059791974 Alpha(a2,b2) = 0.5647545322 Alpha(a1,b1) = 0.5951481150 Alpha(a1,a2) = 0.9984204628 Alpha(b1,b2) = 0.9883314033 Alpha(a1,b2) = 0.5680259910 Alpha(a2,b1) = 0.5843963086 Lambda 1 = 0.8937313006 Lambda 2 = 1.1734604843 Lambda sc = 1.1193370808 Lambda = 1.1193370808 DELTA ENERGY IS 0.016896112303 NSERCH=161 ENERGY= -265.2838403 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 HYDROGEN 1.0 0.0061850 0.0009593 0.0000000 2 OXYGEN 8.0 -0.0672649 0.0434752 0.0000000 3 CARBON 6.0 -0.0056175 -0.0685207 0.0000000 4 CARBON 6.0 0.0358605 0.0498724 0.0000000 5 CARBON 6.0 0.0650532 0.0251729 0.0000000 6 OXYGEN 8.0 0.0230638 -0.0609585 0.0000000 7 HYDROGEN 1.0 -0.0013447 -0.0055675 0.0000000 8 HYDROGEN 1.0 -0.0381209 0.0115600 0.0000000 9 HYDROGEN 1.0 -0.0178144 0.0040071 0.0000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 SYM.CRD. 2.1869741 -0.0094010 2 SYM.CRD. -0.3150914 -0.0024336 3 SYM.CRD. 0.1403718 -0.0493324 4 SYM.CRD. -0.4580373 -0.0396109 5 SYM.CRD. -3.4119234 -0.0015487 6 SYM.CRD. -1.5683971 0.0744525 7 SYM.CRD. 0.0000000 0.0000000 8 SYM.CRD. 0.0000000 0.0000000 9 SYM.CRD. -0.6089587 0.0363370 10 SYM.CRD. 0.3272689 -0.0070205 11 SYM.CRD. 0.0000000 0.0000000 12 SYM.CRD. -0.7165131 -0.0331056 13 SYM.CRD. -0.0495099 -0.0153652 14 SYM.CRD. 0.2879859 -0.0363854 15 SYM.CRD. -0.1204584 -0.0271283 16 SYM.CRD. -0.1575553 -0.0508673 17 SYM.CRD. 0.0559337 -0.0008225 18 SYM.CRD. 0.0000000 0.0000000 19 SYM.CRD. 0.7855812 -0.0158889 20 SYM.CRD. 0.0000000 0.0000000 21 SYM.CRD. 0.0000000 0.0000000 MAXIMUM GRADIENT = 0.0744525 RMS GRADIENT = 0.0286562 HESSIAN UPDATED USING THE BFGS FORMULA RADIUS OF STEP TAKEN= 0.09262 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00051920 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000007 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 5 IS 0.00000009 THE ROOT MEAN SQUARE ERROR IN ITERATION 6 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 7 IS 0.00000010 THE ROOT MEAN SQUARE ERROR IN ITERATION 8 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 9 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 10 IS 0.00000009 THE ROOT MEAN SQUARE ERROR IN ITERATION 11 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 12 IS 0.00000007 THE ROOT MEAN SQUARE ERROR IN ITERATION 13 IS 0.00000006 THE ROOT MEAN SQUARE ERROR IN ITERATION 14 IS 0.00000005 THE ROOT MEAN SQUARE ERROR IN ITERATION 15 IS 0.00000006 THE ROOT MEAN SQUARE ERROR IN ITERATION 16 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 17 IS 0.00000006 THE ROOT MEAN SQUARE ERROR IN ITERATION 18 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 19 IS 0.00000009 THE ROOT MEAN SQUARE ERROR IN ITERATION 20 IS 0.00000009 THE ROOT MEAN SQUARE ERROR IN ITERATION 21 IS 0.00000009 THE ROOT MEAN SQUARE ERROR IN ITERATION 22 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 23 IS 0.00000010 THE ROOT MEAN SQUARE ERROR IN ITERATION 24 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00103956 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.02320448 TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.93 , TOTAL = 9839.5 SECONDS ( 164.0 MIN) WALL CLOCK TIME: STEP = 0.93 , TOTAL = 18731.3 SECONDS ( 312.2 MIN) CPU UTILIZATION: STEP = 100.31%, TOTAL = 52.53% NSERCH= 162 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -1.4783181042 0.7279739911 0.0000000000 OXYGEN 8.0 0.1611118572 -0.5377170351 0.0000000000 CARBON 6.0 0.8994705064 -1.6934188080 0.0000000000 CARBON 6.0 0.3032721166 -2.8914246747 0.0000000000 CARBON 6.0 -1.2006881917 -1.1164908312 0.0000000000 OXYGEN 8.0 -1.9952176325 -0.0687542629 0.0000000000 HYDROGEN 1.0 1.9603366799 -1.4614526659 0.0000000000 HYDROGEN 1.0 -1.8085298075 -1.9868024177 0.0000000000 HYDROGEN 1.0 0.1456966177 -3.9347553519 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -1.4783181042 0.7279739911 0.0000000000 OXYGEN 8.0 0.1611118572 -0.5377170351 0.0000000000 CARBON 6.0 0.8994705064 -1.6934188080 0.0000000000 CARBON 6.0 0.3032721166 -2.8914246747 0.0000000000 CARBON 6.0 -1.2006881917 -1.1164908312 0.0000000000 OXYGEN 8.0 -1.9952176325 -0.0687542629 0.0000000000 HYDROGEN 1.0 1.9603366799 -1.4614526659 0.0000000000 HYDROGEN 1.0 -1.8085298075 -1.9868024177 0.0000000000 HYDROGEN 1.0 0.1456966177 -3.9347553519 0.0000000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 1 2 3.9139252 2.0711602 2 STRETCH 1 6 1.7947036 0.9497163 3 STRETCH 2 3 2.5916268 1.3714299 4 STRETCH 3 4 2.5287546 1.3381594 5 STRETCH 3 7 2.0521113 1.0859306 6 STRETCH 4 5 4.3963194 2.3264322 7 STRETCH 4 9 1.9939689 1.0551630 8 STRETCH 5 6 2.4848488 1.3149255 9 STRETCH 5 8 2.0060611 1.0615619 10 BEND 1 2 3 2.7967696 160.2430922 11 BEND 1 6 5 1.9172665 109.8512801 12 BEND 2 1 6 1.4888592 85.3053487 13 BEND 2 3 4 2.1112990 120.9685205 14 BEND 2 3 7 1.9240477 110.2398139 15 BEND 3 4 5 1.1647168 66.7333591 16 BEND 3 4 9 2.8297179 162.1308942 17 BEND 4 3 7 2.2478386 128.7916656 18 BEND 4 5 6 3.0874595 176.8983993 19 BEND 4 5 8 1.3126075 75.2068688 20 BEND 5 4 9 2.2887505 131.1357467 21 BEND 6 5 8 1.8831183 107.8947319 22 TORSION 1 2 3 4 0.0000000 0.0000019 23 TORSION 1 6 5 4 0.0000000 0.0000000 24 TORSION 2 1 6 5 0.0000000 0.0000000 25 TORSION 2 3 4 5 0.0000000 0.0000000 26 TORSION 3 2 1 6 0.0000000 0.0000021 27 TORSION 3 4 5 6 0.0000000 0.0000000 28 TORSION 7 3 4 9 0.0000000 0.0000000 29 TORSION 8 5 4 9 0.0000000 0.0000000 30 PLA.BEND 1 2 3 7 0.0000000 0.0000000 31 PLA.BEND 1 6 5 8 0.0000000 0.0000000 32 PLA.BEND 2 3 4 9 0.0000000 0.0000000 33 PLA.BEND 3 4 5 8 0.0000000 0.0000000 34 PLA.BEND 5 4 3 7 0.0000000 0.0000000 35 PLA.BEND 6 5 4 9 0.0000000 0.0000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ HYDROGEN OXYGEN CARBON CARBON 1 HYDROGEN 0.0000000 2.0711602 * 3.3936738 4.0341183 2 OXYGEN 2.0711602 * 0.0000000 1.3714299 * 2.3579969 * 3 CARBON 3.3936738 1.3714299 * 0.0000000 1.3381594 * 4 CARBON 4.0341183 2.3579969 * 1.3381594 * 0.0000000 5 CARBON 1.8652423 * 1.4796886 * 2.1779606 * 2.3264322 * 6 OXYGEN 0.9497163 * 2.2067358 * 3.3194509 3.6401268 7 HYDROGEN 4.0765102 2.0224978 * 1.0859306 * 2.1887629 * 8 HYDROGEN 2.7347853 * 2.4452682 * 2.7238465 * 2.2974004 * 9 HYDROGEN 4.9374557 3.3970733 2.3646912 * 1.0551630 * CARBON OXYGEN HYDROGEN HYDROGEN 1 HYDROGEN 1.8652423 * 0.9497163 * 4.0765102 2.7347853 * 2 OXYGEN 1.4796886 * 2.2067358 * 2.0224978 * 2.4452682 * 3 CARBON 2.1779606 * 3.3194509 1.0859306 * 2.7238465 * 4 CARBON 2.3264322 * 3.6401268 2.1887629 * 2.2974004 * 5 CARBON 0.0000000 1.3149255 * 3.1797920 1.0615619 * 6 OXYGEN 1.3149255 * 0.0000000 4.1935687 1.9271121 * 7 HYDROGEN 3.1797920 4.1935687 0.0000000 3.8053051 8 HYDROGEN 1.0615619 * 1.9271121 * 3.8053051 0.0000000 9 HYDROGEN 3.1233583 4.4192169 3.0675959 2.7592611 * HYDROGEN 1 HYDROGEN 4.9374557 2 OXYGEN 3.3970733 3 CARBON 2.3646912 * 4 CARBON 1.0551630 * 5 CARBON 3.1233583 6 OXYGEN 4.4192169 7 HYDROGEN 3.0675959 8 HYDROGEN 2.7592611 * 9 HYDROGEN 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.21 , TOTAL = 9839.7 SECONDS ( 164.0 MIN) WALL CLOCK TIME: STEP = 0.21 , TOTAL = 18731.5 SECONDS ( 312.2 MIN) CPU UTILIZATION: STEP = 100.51%, TOTAL = 52.53% CONDITION NUMBER OF OVERLAP MATRIX IS: 3.20175623E+00 ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.49 , TOTAL = 9840.2 SECONDS ( 164.0 MIN) WALL CLOCK TIME: STEP = 0.50 , TOTAL = 18732.0 SECONDS ( 312.2 MIN) CPU UTILIZATION: STEP = 98.59%, TOTAL = 52.53% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.225884753 -265.225884753 0.008726 1.288E-04 1 0.0000 2 -265.226266493 -0.000381740 0.002117 7.231E-05 1 0.0000 3 -265.226325651 -0.000059158 0.000676 1.996E-05 1 0.0000 4 -265.226330265 -0.000004614 0.000501 1.190E-05 1 0.0000 5 -265.226331561 -0.000001296 0.000074 8.740E-06 1 0.0000 6 -265.226331688 -0.000000127 0.000027 1.242E-05 1 0.0000 7 -265.226331742 -0.000000055 0.000022 1.265E-05 1 0.0000 8 -265.226331771 -0.000000029 0.000022 4.007E-06 1 0.0000 9 -265.226331781 -0.000000010 0.000011 2.594E-07 1 0.0000 10 -265.226331783 -0.000000002 0.000003 2.525E-09 1 0.0000 11 -265.226331783 0.000000000 0.000001 9.117E-10 1 0.0000 12 -265.226331783 0.000000000 0.000001 6.336E-11 1 0.0000 13 -265.226331783 0.000000000 0.000000 4.868E-11 1 0.0000 14 -265.226331783 0.000000000 0.000000 9.166E-12 1 0.0000 15 -265.226331783 0.000000000 0.000000 1.898E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.2263317832 AFTER 15 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 12.83 , TOTAL = 9853.0 SECONDS ( 164.2 MIN) WALL CLOCK TIME: STEP = 29.02 , TOTAL = 18761.0 SECONDS ( 312.7 MIN) CPU UTILIZATION: STEP = 44.21%, TOTAL = 52.52% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.29 , TOTAL = 9853.3 SECONDS ( 164.2 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 18761.3 SECONDS ( 312.7 MIN) CPU UTILIZATION: STEP = 100.52%, TOTAL = 52.52% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.30 , TOTAL = 9853.6 SECONDS ( 164.2 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 18761.6 SECONDS ( 312.7 MIN) CPU UTILIZATION: STEP = 104.11%, TOTAL = 52.52% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.226398736 -265.226398736 0.000034 1.108E-08 1 0.0000 2 -265.226398748 -0.000000012 0.000012 2.409E-09 1 0.0000 3 -265.226398749 -0.000000002 0.000003 1.376E-09 1 0.0000 4 -265.226398749 0.000000000 0.000001 5.497E-10 1 0.0000 5 -265.226398749 0.000000000 0.000000 3.181E-10 1 0.0000 6 -265.226398749 0.000000000 0.000000 1.925E-10 1 0.0000 7 -265.226398749 0.000000000 0.000000 1.868E-10 1 0.0000 8 -265.226398749 0.000000000 0.000000 1.090E-10 1 0.0000 9 -265.226398749 0.000000000 0.000000 1.904E-11 1 0.0000 10 -265.226398749 0.000000000 0.000000 8.696E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.2263987495 AFTER 10 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 10.29 , TOTAL = 9863.9 SECONDS ( 164.4 MIN) WALL CLOCK TIME: STEP = 19.72 , TOTAL = 18781.3 SECONDS ( 313.0 MIN) CPU UTILIZATION: STEP = 52.19%, TOTAL = 52.52% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.16 , TOTAL = 9864.0 SECONDS ( 164.4 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 18781.6 SECONDS ( 313.0 MIN) CPU UTILIZATION: STEP = 55.46%, TOTAL = 52.52% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.15 , TOTAL = 9864.2 SECONDS ( 164.4 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 18781.9 SECONDS ( 313.0 MIN) CPU UTILIZATION: STEP = 52.07%, TOTAL = 52.52% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.226465629 -265.226465629 0.000034 1.104E-08 1 0.0000 2 -265.226465641 -0.000000012 0.000012 2.392E-09 1 0.0000 3 -265.226465642 -0.000000002 0.000003 1.357E-09 1 0.0000 4 -265.226465643 0.000000000 0.000001 5.347E-10 1 0.0000 5 -265.226465643 0.000000000 0.000000 3.157E-10 1 0.0000 6 -265.226465643 0.000000000 0.000000 1.850E-10 1 0.0000 7 -265.226465643 0.000000000 0.000000 1.939E-10 1 0.0000 8 -265.226465643 0.000000000 0.000000 1.054E-10 1 0.0000 9 -265.226465643 0.000000000 0.000000 1.974E-11 1 0.0000 10 -265.226465643 0.000000000 0.000000 7.711E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.2264656426 AFTER 10 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 10.14 , TOTAL = 9874.3 SECONDS ( 164.6 MIN) WALL CLOCK TIME: STEP = 19.58 , TOTAL = 18801.5 SECONDS ( 313.4 MIN) CPU UTILIZATION: STEP = 51.79%, TOTAL = 52.52% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.29 , TOTAL = 9874.6 SECONDS ( 164.6 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 18801.8 SECONDS ( 313.4 MIN) CPU UTILIZATION: STEP = 100.46%, TOTAL = 52.52% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.29 , TOTAL = 9874.9 SECONDS ( 164.6 MIN) WALL CLOCK TIME: STEP = 0.28 , TOTAL = 18802.1 SECONDS ( 313.4 MIN) CPU UTILIZATION: STEP = 104.27%, TOTAL = 52.52% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.226276679 -265.226276679 0.000059 2.711E-08 1 0.0000 2 -265.226276714 -0.000000035 0.000022 5.644E-09 1 0.0000 3 -265.226276719 -0.000000005 0.000005 2.788E-09 1 0.0000 4 -265.226276719 -0.000000001 0.000002 9.960E-10 1 0.0000 5 -265.226276719 0.000000000 0.000002 2.897E-10 1 0.0000 6 -265.226276719 0.000000000 0.000000 3.665E-10 1 0.0000 7 -265.226276719 0.000000000 0.000000 5.811E-10 1 0.0000 8 -265.226276719 0.000000000 0.000000 2.097E-10 1 0.0000 9 -265.226276719 0.000000000 0.000000 7.095E-11 1 0.0000 10 -265.226276719 0.000000000 0.000000 3.417E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.2262767195 AFTER 10 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 12.03 , TOTAL = 9886.9 SECONDS ( 164.8 MIN) WALL CLOCK TIME: STEP = 21.41 , TOTAL = 18823.5 SECONDS ( 313.7 MIN) CPU UTILIZATION: STEP = 56.20%, TOTAL = 52.52% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.32 , TOTAL = 9887.3 SECONDS ( 164.8 MIN) WALL CLOCK TIME: STEP = 0.32 , TOTAL = 18823.8 SECONDS ( 313.7 MIN) CPU UTILIZATION: STEP = 99.22%, TOTAL = 52.53% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.33 , TOTAL = 9887.6 SECONDS ( 164.8 MIN) WALL CLOCK TIME: STEP = 0.32 , TOTAL = 18824.1 SECONDS ( 313.7 MIN) CPU UTILIZATION: STEP = 103.10%, TOTAL = 52.53% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.226221578 -265.226221578 0.000018 5.498E-09 1 0.0000 2 -265.226221582 -0.000000004 0.000014 3.648E-09 1 0.0000 3 -265.226221583 -0.000000001 0.000003 6.306E-10 1 0.0000 4 -265.226221583 0.000000000 0.000002 1.975E-10 1 0.0000 5 -265.226221583 0.000000000 0.000000 5.712E-11 1 0.0000 6 -265.226221583 0.000000000 0.000000 5.956E-11 1 0.0000 7 -265.226221583 0.000000000 0.000000 8.709E-11 1 0.0000 8 -265.226221583 0.000000000 0.000000 4.752E-11 1 0.0000 9 -265.226221583 0.000000000 0.000000 5.098E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.2262215832 AFTER 9 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 8.25 , TOTAL = 9895.9 SECONDS ( 164.9 MIN) WALL CLOCK TIME: STEP = 18.97 , TOTAL = 18843.1 SECONDS ( 314.1 MIN) CPU UTILIZATION: STEP = 43.49%, TOTAL = 52.52% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.11 , TOTAL = 9896.0 SECONDS ( 164.9 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 18843.4 SECONDS ( 314.1 MIN) CPU UTILIZATION: STEP = 38.25%, TOTAL = 52.52% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.10 , TOTAL = 9896.1 SECONDS ( 164.9 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 18843.6 SECONDS ( 314.1 MIN) CPU UTILIZATION: STEP = 34.72%, TOTAL = 52.52% Norm(a2) = 0.2829572312 Norm(b2) = 0.0992714704 Norm(a1) = 0.2820367490 Norm(b1) = 0.1056223903 Alpha(a2,b2) = 0.7272791777 Alpha(a1,b1) = 0.5647545322 Alpha(a1,a2) = 0.9977345330 Alpha(b1,b2) = 0.9740346111 Alpha(a1,b2) = 0.7138396423 Alpha(a2,b1) = 0.5796589718 Lambda 1 = 1.0389404705 Lambda 2 = 1.5544048577 Lambda sc = 1.5514728344 Lambda = 1.5514728344 DELTA ENERGY IS 0.015967185850 NSERCH=162 ENERGY= -265.2829127 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 HYDROGEN 1.0 0.0054122 0.0026254 0.0000000 2 OXYGEN 8.0 -0.1064411 0.0056114 0.0000000 3 CARBON 6.0 0.0142038 -0.0886765 0.0000000 4 CARBON 6.0 0.0505794 0.0637890 0.0000000 5 CARBON 6.0 0.0743857 0.0673636 0.0000000 6 OXYGEN 8.0 0.0189658 -0.0604172 0.0000000 7 HYDROGEN 1.0 -0.0027362 -0.0023084 0.0000000 8 HYDROGEN 1.0 -0.0347207 0.0085343 0.0000000 9 HYDROGEN 1.0 -0.0196489 0.0034786 0.0000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 SYM.CRD. 2.1819742 -0.0110117 2 SYM.CRD. -0.3058615 0.0053268 3 SYM.CRD. 0.1460102 -0.0441787 4 SYM.CRD. -0.4625781 -0.1069633 5 SYM.CRD. -3.4185500 0.0013193 6 SYM.CRD. -1.5948560 0.0578953 7 SYM.CRD. 0.0000000 0.0000000 8 SYM.CRD. 0.0000000 0.0000000 9 SYM.CRD. -0.6120840 0.0759501 10 SYM.CRD. 0.3429822 -0.0053088 11 SYM.CRD. 0.0000000 0.0000000 12 SYM.CRD. -0.7002591 -0.0632462 13 SYM.CRD. -0.0509036 -0.0380336 14 SYM.CRD. 0.3094719 -0.0547292 15 SYM.CRD. -0.1414091 -0.0440614 16 SYM.CRD. -0.1510365 -0.0425909 17 SYM.CRD. 0.0549589 -0.0033932 18 SYM.CRD. 0.0000000 0.0000000 19 SYM.CRD. 0.7909449 -0.0117418 20 SYM.CRD. 0.0000000 0.0000000 21 SYM.CRD. 0.0000000 0.0000000 MAXIMUM GRADIENT = 0.1069633 RMS GRADIENT = 0.0408478 HESSIAN UPDATED USING THE BFGS FORMULA RADIUS OF STEP TAKEN= 0.10152 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00072013 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000006 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 5 IS 0.00000007 THE ROOT MEAN SQUARE ERROR IN ITERATION 6 IS 0.00000009 THE ROOT MEAN SQUARE ERROR IN ITERATION 7 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 8 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 9 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 10 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 11 IS 0.00000005 THE ROOT MEAN SQUARE ERROR IN ITERATION 12 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 13 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 14 IS 0.00000008 THE ROOT MEAN SQUARE ERROR IN ITERATION 15 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 16 IS 0.00000011 THE ROOT MEAN SQUARE ERROR IN ITERATION 17 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 18 IS 0.00000009 THE ROOT MEAN SQUARE ERROR IN ITERATION 19 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 20 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 21 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 22 IS 0.00000006 THE ROOT MEAN SQUARE ERROR IN ITERATION 23 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 24 IS 0.00000006 THE ROOT MEAN SQUARE ERROR IN ITERATION 25 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 26 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00106858 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.01880126 TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.39 , TOTAL = 9896.4 SECONDS ( 164.9 MIN) WALL CLOCK TIME: STEP = 1.17 , TOTAL = 18844.8 SECONDS ( 314.1 MIN) CPU UTILIZATION: STEP = 33.41%, TOTAL = 52.52% NSERCH= 163 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -1.4817248903 0.7311972506 0.0000000000 OXYGEN 8.0 0.1644958638 -0.5361770073 0.0000000000 CARBON 6.0 0.9013944953 -1.6954629447 0.0000000000 CARBON 6.0 0.2991700967 -2.8960284867 0.0000000000 CARBON 6.0 -1.2051733653 -1.1153417657 0.0000000000 OXYGEN 8.0 -1.9987542961 -0.0648036970 0.0000000000 HYDROGEN 1.0 1.9611163324 -1.4551017853 0.0000000000 HYDROGEN 1.0 -1.7766330941 -2.0054097941 0.0000000000 HYDROGEN 1.0 0.1981874518 -3.9473875399 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -1.4817248903 0.7311972506 0.0000000000 OXYGEN 8.0 0.1644958638 -0.5361770073 0.0000000000 CARBON 6.0 0.9013944953 -1.6954629447 0.0000000000 CARBON 6.0 0.2991700967 -2.8960284867 0.0000000000 CARBON 6.0 -1.2051733653 -1.1153417657 0.0000000000 OXYGEN 8.0 -1.9987542961 -0.0648036970 0.0000000000 HYDROGEN 1.0 1.9611163324 -1.4551017853 0.0000000000 HYDROGEN 1.0 -1.7766330941 -2.0054097941 0.0000000000 HYDROGEN 1.0 0.1981874518 -3.9473875399 0.0000000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 1 2 3.9260304 2.0775660 2 STRETCH 1 6 1.7936844 0.9491770 3 STRETCH 2 3 2.5958559 1.3736679 4 STRETCH 3 4 2.5381713 1.3431425 5 STRETCH 3 7 2.0534496 1.0866388 6 STRETCH 4 5 4.4050864 2.3310715 7 STRETCH 4 9 1.9959240 1.0561976 8 STRETCH 5 6 2.4879884 1.3165868 9 STRETCH 5 8 1.9988150 1.0577274 10 BEND 1 2 3 2.7931130 160.0335855 11 BEND 1 6 5 1.9185945 109.9273655 12 BEND 2 1 6 1.4907472 85.4135227 13 BEND 2 3 4 2.1104319 120.9188389 14 BEND 2 3 7 1.9139749 109.6626842 15 BEND 3 4 5 1.1664144 66.8306195 16 BEND 3 4 9 2.7724080 158.8472749 17 BEND 4 3 7 2.2587785 129.4184769 18 BEND 4 5 6 3.0870698 176.8760680 19 BEND 4 5 8 1.2722332 72.8935929 20 BEND 5 4 9 2.3443630 134.3221056 21 BEND 6 5 8 1.9238824 110.2303391 22 TORSION 1 2 3 4 0.0000000 0.0000026 23 TORSION 1 6 5 4 0.0000000 0.0000000 24 TORSION 2 1 6 5 0.0000000 0.0000000 25 TORSION 2 3 4 5 0.0000000 0.0000000 26 TORSION 3 2 1 6 0.0000000 0.0000021 27 TORSION 3 4 5 6 0.0000000 0.0000000 28 TORSION 7 3 4 9 0.0000000 0.0000000 29 TORSION 8 5 4 9 0.0000000 0.0000009 30 PLA.BEND 1 2 3 7 0.0000000 0.0000000 31 PLA.BEND 1 6 5 8 0.0000000 0.0000000 32 PLA.BEND 2 3 4 9 0.0000000 0.0000000 33 PLA.BEND 3 4 5 8 0.0000000 0.0000000 34 PLA.BEND 5 4 3 7 0.0000000 0.0000000 35 PLA.BEND 6 5 4 9 0.0000000 0.0000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ HYDROGEN OXYGEN CARBON CARBON 1 HYDROGEN 0.0000000 2.0775660 * 3.4011671 4.0408357 2 OXYGEN 2.0775660 * 0.0000000 1.3736679 * 2.3636912 * 3 CARBON 3.4011671 1.3736679 * 0.0000000 1.3431425 * 4 CARBON 4.0408357 2.3636912 * 1.3431425 * 0.0000000 5 CARBON 1.8671334 * 1.4870863 * 2.1849871 * 2.3310715 * 6 OXYGEN 0.9491770 * 2.2140109 * 3.3271478 3.6464079 7 HYDROGEN 4.0783648 2.0179861 * 1.0866388 * 2.1996216 * 8 HYDROGEN 2.7524514 * 2.4344664 * 2.6959041 * 2.2587963 * 9 HYDROGEN 4.9710423 3.4113769 2.3591661 * 1.0561976 * CARBON OXYGEN HYDROGEN HYDROGEN 1 HYDROGEN 1.8671334 * 0.9491770 * 4.0783648 2.7524514 * 2 OXYGEN 1.4870863 * 2.2140109 * 2.0179861 * 2.4344664 * 3 CARBON 2.1849871 * 3.3271478 1.0866388 * 2.6959041 * 4 CARBON 2.3310715 * 3.6464079 2.1996216 * 2.2587963 * 5 CARBON 0.0000000 1.3165868 * 3.1844666 1.0577274 * 6 OXYGEN 1.3165868 * 0.0000000 4.1968445 1.9532767 * 7 HYDROGEN 3.1844666 4.1968445 0.0000000 3.7780431 8 HYDROGEN 1.0577274 * 1.9532767 * 3.7780431 0.0000000 9 HYDROGEN 3.1606811 4.4610548 3.0527703 2.7696920 * HYDROGEN 1 HYDROGEN 4.9710423 2 OXYGEN 3.4113769 3 CARBON 2.3591661 * 4 CARBON 1.0561976 * 5 CARBON 3.1606811 6 OXYGEN 4.4610548 7 HYDROGEN 3.0527703 8 HYDROGEN 2.7696920 * 9 HYDROGEN 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.08 , TOTAL = 9896.5 SECONDS ( 164.9 MIN) WALL CLOCK TIME: STEP = 0.25 , TOTAL = 18845.1 SECONDS ( 314.1 MIN) CPU UTILIZATION: STEP = 32.41%, TOTAL = 52.52% CONDITION NUMBER OF OVERLAP MATRIX IS: 3.17853081E+00 ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.17 , TOTAL = 9896.7 SECONDS ( 164.9 MIN) WALL CLOCK TIME: STEP = 0.49 , TOTAL = 18845.6 SECONDS ( 314.1 MIN) CPU UTILIZATION: STEP = 34.35%, TOTAL = 52.51% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.230348094 -265.230348094 0.012110 1.585E-04 1 0.0000 2 -265.230842907 -0.000494813 0.002836 8.136E-05 1 0.0000 3 -265.230921986 -0.000079080 0.000835 1.723E-05 1 0.0000 4 -265.230927762 -0.000005776 0.000459 1.284E-05 1 0.0000 5 -265.230929210 -0.000001448 0.000096 4.323E-06 1 0.0000 6 -265.230929328 -0.000000118 0.000028 7.621E-06 1 0.0000 7 -265.230929370 -0.000000043 0.000020 9.887E-06 1 0.0000 8 -265.230929394 -0.000000024 0.000025 4.307E-06 1 0.0000 9 -265.230929403 -0.000000009 0.000013 3.285E-07 1 0.0000 10 -265.230929405 -0.000000002 0.000004 2.687E-09 1 0.0000 11 -265.230929405 0.000000000 0.000002 1.578E-09 1 0.0000 12 -265.230929405 0.000000000 0.000001 7.757E-11 1 0.0000 13 -265.230929405 0.000000000 0.000000 9.306E-11 1 0.0000 14 -265.230929405 0.000000000 0.000000 7.416E-12 1 0.0000 15 -265.230929405 0.000000000 0.000000 2.499E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.2309294050 AFTER 15 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 13.21 , TOTAL = 9909.9 SECONDS ( 165.2 MIN) WALL CLOCK TIME: STEP = 30.86 , TOTAL = 18876.4 SECONDS ( 314.6 MIN) CPU UTILIZATION: STEP = 42.81%, TOTAL = 52.50% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.10 , TOTAL = 9910.0 SECONDS ( 165.2 MIN) WALL CLOCK TIME: STEP = 0.31 , TOTAL = 18876.7 SECONDS ( 314.6 MIN) CPU UTILIZATION: STEP = 32.09%, TOTAL = 52.50% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.12 , TOTAL = 9910.1 SECONDS ( 165.2 MIN) WALL CLOCK TIME: STEP = 0.30 , TOTAL = 18877.0 SECONDS ( 314.6 MIN) CPU UTILIZATION: STEP = 39.47%, TOTAL = 52.50% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.230995145 -265.230995145 0.000029 1.001E-08 1 0.0000 2 -265.230995154 -0.000000010 0.000010 2.321E-09 1 0.0000 3 -265.230995156 -0.000000001 0.000003 1.380E-09 1 0.0000 4 -265.230995156 0.000000000 0.000001 5.125E-10 1 0.0000 5 -265.230995156 0.000000000 0.000000 2.891E-10 1 0.0000 6 -265.230995156 0.000000000 0.000000 1.300E-10 1 0.0000 7 -265.230995156 0.000000000 0.000000 2.259E-10 1 0.0000 8 -265.230995156 0.000000000 0.000000 8.342E-11 1 0.0000 9 -265.230995156 0.000000000 0.000000 2.689E-11 1 0.0000 10 -265.230995156 0.000000000 0.000000 3.569E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.2309951561 AFTER 10 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 11.50 , TOTAL = 9921.6 SECONDS ( 165.4 MIN) WALL CLOCK TIME: STEP = 21.59 , TOTAL = 18898.6 SECONDS ( 315.0 MIN) CPU UTILIZATION: STEP = 53.26%, TOTAL = 52.50% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.29 , TOTAL = 9921.9 SECONDS ( 165.4 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 18898.9 SECONDS ( 315.0 MIN) CPU UTILIZATION: STEP = 100.54%, TOTAL = 52.50% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.33 , TOTAL = 9922.3 SECONDS ( 165.4 MIN) WALL CLOCK TIME: STEP = 0.32 , TOTAL = 18899.2 SECONDS ( 315.0 MIN) CPU UTILIZATION: STEP = 103.08%, TOTAL = 52.50% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.231060820 -265.231060820 0.000029 9.993E-09 1 0.0000 2 -265.231060830 -0.000000010 0.000010 2.311E-09 1 0.0000 3 -265.231060832 -0.000000001 0.000003 1.367E-09 1 0.0000 4 -265.231060832 0.000000000 0.000001 4.991E-10 1 0.0000 5 -265.231060832 0.000000000 0.000000 2.840E-10 1 0.0000 6 -265.231060832 0.000000000 0.000000 1.279E-10 1 0.0000 7 -265.231060832 0.000000000 0.000000 2.338E-10 1 0.0000 8 -265.231060832 0.000000000 0.000000 7.981E-11 1 0.0000 9 -265.231060832 0.000000000 0.000000 2.699E-11 1 0.0000 10 -265.231060832 0.000000000 0.000000 3.048E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.2310608320 AFTER 10 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 9.56 , TOTAL = 9931.8 SECONDS ( 165.5 MIN) WALL CLOCK TIME: STEP = 19.87 , TOTAL = 18919.1 SECONDS ( 315.3 MIN) CPU UTILIZATION: STEP = 48.10%, TOTAL = 52.50% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.12 , TOTAL = 9931.9 SECONDS ( 165.5 MIN) WALL CLOCK TIME: STEP = 0.35 , TOTAL = 18919.4 SECONDS ( 315.3 MIN) CPU UTILIZATION: STEP = 34.42%, TOTAL = 52.50% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.13 , TOTAL = 9932.1 SECONDS ( 165.5 MIN) WALL CLOCK TIME: STEP = 0.34 , TOTAL = 18919.8 SECONDS ( 315.3 MIN) CPU UTILIZATION: STEP = 38.68%, TOTAL = 52.50% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.230874218 -265.230874218 0.000057 2.504E-08 1 0.0000 2 -265.230874250 -0.000000032 0.000021 5.369E-09 1 0.0000 3 -265.230874254 -0.000000005 0.000005 2.747E-09 1 0.0000 4 -265.230874255 0.000000000 0.000002 9.336E-10 1 0.0000 5 -265.230874255 0.000000000 0.000001 2.647E-10 1 0.0000 6 -265.230874255 0.000000000 0.000000 3.570E-10 1 0.0000 7 -265.230874255 0.000000000 0.000000 5.338E-10 1 0.0000 8 -265.230874255 0.000000000 0.000000 2.044E-10 1 0.0000 9 -265.230874255 0.000000000 0.000000 6.318E-11 1 0.0000 10 -265.230874255 0.000000000 0.000000 3.261E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.2308742549 AFTER 10 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 8.50 , TOTAL = 9940.6 SECONDS ( 165.7 MIN) WALL CLOCK TIME: STEP = 19.53 , TOTAL = 18939.3 SECONDS ( 315.7 MIN) CPU UTILIZATION: STEP = 43.53%, TOTAL = 52.49% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.18 , TOTAL = 9940.7 SECONDS ( 165.7 MIN) WALL CLOCK TIME: STEP = 0.35 , TOTAL = 18939.7 SECONDS ( 315.7 MIN) CPU UTILIZATION: STEP = 51.64%, TOTAL = 52.49% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.17 , TOTAL = 9940.9 SECONDS ( 165.7 MIN) WALL CLOCK TIME: STEP = 0.33 , TOTAL = 18940.0 SECONDS ( 315.7 MIN) CPU UTILIZATION: STEP = 51.50%, TOTAL = 52.49% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.230819027 -265.230819027 0.000018 5.459E-09 1 0.0000 2 -265.230819030 -0.000000004 0.000014 4.490E-09 1 0.0000 3 -265.230819031 -0.000000001 0.000003 4.558E-10 1 0.0000 4 -265.230819032 0.000000000 0.000002 2.094E-10 1 0.0000 5 -265.230819032 0.000000000 0.000000 4.329E-11 1 0.0000 6 -265.230819032 0.000000000 0.000000 6.184E-11 1 0.0000 7 -265.230819032 0.000000000 0.000000 7.058E-11 1 0.0000 8 -265.230819032 0.000000000 0.000000 4.473E-11 1 0.0000 9 -265.230819032 0.000000000 0.000000 3.608E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.2308190316 AFTER 9 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 9.53 , TOTAL = 9950.4 SECONDS ( 165.8 MIN) WALL CLOCK TIME: STEP = 17.75 , TOTAL = 18957.7 SECONDS ( 316.0 MIN) CPU UTILIZATION: STEP = 53.69%, TOTAL = 52.49% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.31 , TOTAL = 9950.8 SECONDS ( 165.8 MIN) WALL CLOCK TIME: STEP = 0.31 , TOTAL = 18958.1 SECONDS ( 316.0 MIN) CPU UTILIZATION: STEP = 98.56%, TOTAL = 52.49% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.33 , TOTAL = 9951.1 SECONDS ( 165.9 MIN) WALL CLOCK TIME: STEP = 0.32 , TOTAL = 18958.4 SECONDS ( 316.0 MIN) CPU UTILIZATION: STEP = 102.15%, TOTAL = 52.49% Norm(a2) = 0.2868401098 Norm(b2) = 0.1034001520 Norm(a1) = 0.2829572312 Norm(b1) = 0.0992714704 Alpha(a2,b2) = 0.8361509002 Alpha(a1,b1) = 0.7272791777 Alpha(a1,a2) = 0.9986497728 Alpha(b1,b2) = 0.9806156862 Alpha(a1,b2) = 0.8259820525 Alpha(a2,b1) = 0.7387943103 Lambda 1 = 1.1511963609 Lambda 2 = 1.5246492438 Lambda sc = 1.5194340902 Lambda = 1.5194340902 DELTA ENERGY IS 0.014234006079 NSERCH=163 ENERGY= -265.2899033 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 HYDROGEN 1.0 0.0032464 0.0015422 0.0000000 2 OXYGEN 8.0 -0.0850842 -0.0066350 0.0000000 3 CARBON 6.0 0.0091524 -0.0659506 0.0000000 4 CARBON 6.0 0.0564599 0.0498356 0.0000000 5 CARBON 6.0 0.0585575 0.0546908 0.0000000 6 OXYGEN 8.0 0.0113514 -0.0408980 0.0000000 7 HYDROGEN 1.0 -0.0022836 -0.0014707 0.0000000 8 HYDROGEN 1.0 -0.0274415 0.0055442 0.0000000 9 HYDROGEN 1.0 -0.0239583 0.0033416 0.0000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 SYM.CRD. 2.1763082 -0.0079209 2 SYM.CRD. -0.2884315 -0.0009343 3 SYM.CRD. 0.1470752 -0.0301660 4 SYM.CRD. -0.4644320 -0.0918397 5 SYM.CRD. -3.4211679 0.0021874 6 SYM.CRD. -1.6213149 0.0406254 7 SYM.CRD. 0.0000000 0.0000000 8 SYM.CRD. 0.0000000 0.0000000 9 SYM.CRD. -0.6129505 0.0652962 10 SYM.CRD. 0.3590961 -0.0078507 11 SYM.CRD. 0.0000000 0.0000000 12 SYM.CRD. -0.6757658 -0.0600008 13 SYM.CRD. -0.0514260 -0.0324640 14 SYM.CRD. 0.3334469 -0.0488394 15 SYM.CRD. -0.1591975 -0.0299822 16 SYM.CRD. -0.1468483 -0.0283582 17 SYM.CRD. 0.0467917 0.0012786 18 SYM.CRD. 0.0000000 0.0000000 19 SYM.CRD. 0.7893475 -0.0047854 20 SYM.CRD. 0.0000000 0.0000000 21 SYM.CRD. 0.0000000 0.0000000 MAXIMUM GRADIENT = 0.0918397 RMS GRADIENT = 0.0339155 HESSIAN UPDATED USING THE BFGS FORMULA RADIUS OF STEP TAKEN= 0.11048 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00089476 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000011 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000011 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000007 THE ROOT MEAN SQUARE ERROR IN ITERATION 5 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 6 IS 0.00000004 THE ROOT MEAN SQUARE ERROR IN ITERATION 7 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 8 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 9 IS 0.00000009 THE ROOT MEAN SQUARE ERROR IN ITERATION 10 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 11 IS 0.00000009 THE ROOT MEAN SQUARE ERROR IN ITERATION 12 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 13 IS 0.00000009 THE ROOT MEAN SQUARE ERROR IN ITERATION 14 IS 0.00000007 THE ROOT MEAN SQUARE ERROR IN ITERATION 15 IS 0.00000010 THE ROOT MEAN SQUARE ERROR IN ITERATION 16 IS 0.00000008 THE ROOT MEAN SQUARE ERROR IN ITERATION 17 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 18 IS 0.00000004 THE ROOT MEAN SQUARE ERROR IN ITERATION 19 IS 0.00000010 THE ROOT MEAN SQUARE ERROR IN ITERATION 20 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 21 IS 0.00000004 THE ROOT MEAN SQUARE ERROR IN ITERATION 22 IS 0.00000010 THE ROOT MEAN SQUARE ERROR IN ITERATION 23 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 24 IS 0.00000010 THE ROOT MEAN SQUARE ERROR IN ITERATION 25 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 26 IS 0.00000009 THE ROOT MEAN SQUARE ERROR IN ITERATION 27 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 28 IS 0.00000009 THE ROOT MEAN SQUARE ERROR IN ITERATION 29 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 30 IS 0.00000012 THE ROOT MEAN SQUARE ERROR IN ITERATION 31 IS 0.00000009 THE ROOT MEAN SQUARE ERROR IN ITERATION 32 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 33 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 34 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 35 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 36 IS 0.00000005 THE ROOT MEAN SQUARE ERROR IN ITERATION 37 IS 0.00000006 THE ROOT MEAN SQUARE ERROR IN ITERATION 38 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 39 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 40 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 41 IS 0.00000009 THE ROOT MEAN SQUARE ERROR IN ITERATION 42 IS 0.00000009 THE ROOT MEAN SQUARE ERROR IN ITERATION 43 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 44 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00136828 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.02099111 TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 1.77 , TOTAL = 9952.9 SECONDS ( 165.9 MIN) WALL CLOCK TIME: STEP = 1.77 , TOTAL = 18960.1 SECONDS ( 316.0 MIN) CPU UTILIZATION: STEP = 99.92%, TOTAL = 52.49% NSERCH= 164 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -1.4853920668 0.7348290253 0.0000000000 OXYGEN 8.0 0.1663257435 -0.5353972102 0.0000000000 CARBON 6.0 0.9033758358 -1.6982654878 0.0000000000 CARBON 6.0 0.2946653929 -2.9006340313 0.0000000000 CARBON 6.0 -1.2081718100 -1.1119794505 0.0000000000 OXYGEN 8.0 -2.0021957078 -0.0615456704 0.0000000000 HYDROGEN 1.0 1.9619182288 -1.4499858319 0.0000000000 HYDROGEN 1.0 -1.7431211137 -2.0199363146 0.0000000000 HYDROGEN 1.0 0.2588641504 -3.9575196006 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -1.4853920668 0.7348290253 0.0000000000 OXYGEN 8.0 0.1663257435 -0.5353972102 0.0000000000 CARBON 6.0 0.9033758358 -1.6982654878 0.0000000000 CARBON 6.0 0.2946653929 -2.9006340313 0.0000000000 CARBON 6.0 -1.2081718100 -1.1119794505 0.0000000000 OXYGEN 8.0 -2.0021957078 -0.0615456704 0.0000000000 HYDROGEN 1.0 1.9619182288 -1.4499858319 0.0000000000 HYDROGEN 1.0 -1.7431211137 -2.0199363146 0.0000000000 HYDROGEN 1.0 0.2588641504 -3.9575196006 0.0000000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 1 2 3.9375498 2.0836618 2 STRETCH 1 6 1.7940444 0.9493675 3 STRETCH 2 3 2.6017248 1.3767736 4 STRETCH 3 4 2.5467299 1.3476715 5 STRETCH 3 7 2.0546413 1.0872694 6 STRETCH 4 5 4.4147675 2.3361945 7 STRETCH 4 9 1.9983697 1.0574918 8 STRETCH 5 6 2.4883358 1.3167707 9 STRETCH 5 8 1.9914488 1.0538294 10 BEND 1 2 3 2.7912852 159.9288612 11 BEND 1 6 5 1.9186922 109.9329637 12 BEND 2 1 6 1.4908581 85.4198785 13 BEND 2 3 4 2.1080328 120.7813827 14 BEND 2 3 7 1.9053294 109.1673328 15 BEND 3 4 5 1.1674229 66.8884024 16 BEND 3 4 9 2.7068114 155.0888672 17 BEND 4 3 7 2.2698231 130.0512845 18 BEND 4 5 6 3.0900795 177.0485115 19 BEND 4 5 8 1.2312053 70.5428655 20 BEND 5 4 9 2.4089511 138.0227304 21 BEND 6 5 8 1.9619006 112.4086230 22 TORSION 1 2 3 4 0.0000000 0.0000015 23 TORSION 1 6 5 4 0.0000000 0.0000000 24 TORSION 2 1 6 5 0.0000000 0.0000009 25 TORSION 2 3 4 5 0.0000000 0.0000000 26 TORSION 3 2 1 6 0.0000000 0.0000015 27 TORSION 3 4 5 6 0.0000000 0.0000000 28 TORSION 7 3 4 9 0.0000000 0.0000000 29 TORSION 8 5 4 9 0.0000000 0.0000000 30 PLA.BEND 1 2 3 7 0.0000000 0.0000000 31 PLA.BEND 1 6 5 8 0.0000000 0.0000000 32 PLA.BEND 2 3 4 9 0.0000000 0.0000000 33 PLA.BEND 3 4 5 8 0.0000000 0.0000000 34 PLA.BEND 5 4 3 7 0.0000000 0.0000000 35 PLA.BEND 6 5 4 9 0.0000000 0.0000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ HYDROGEN OXYGEN CARBON CARBON 1 HYDROGEN 0.0000000 2.0836618 * 3.4097157 4.0478632 2 OXYGEN 2.0836618 * 0.0000000 1.3767736 * 2.3687162 * 3 CARBON 3.4097157 1.3767736 * 0.0000000 1.3476715 * 4 CARBON 4.0478632 2.3687162 * 1.3476715 * 0.0000000 5 CARBON 1.8674990 * 1.4905337 * 2.1914298 * 2.3361945 * 6 OXYGEN 0.9493675 * 2.2196893 * 3.3348460 3.6518480 7 HYDROGEN 4.0813434 2.0150992 * 1.0872694 * 2.2100028 * 8 HYDROGEN 2.7667953 * 2.4186450 * 2.6659742 * 2.2199555 * 9 HYDROGEN 5.0060529 3.4233733 2.3493881 * 1.0574918 * CARBON OXYGEN HYDROGEN HYDROGEN 1 HYDROGEN 1.8674990 * 0.9493675 * 4.0813434 2.7667953 * 2 OXYGEN 1.4905337 * 2.2196893 * 2.0150992 * 2.4186450 * 3 CARBON 2.1914298 * 3.3348460 1.0872694 * 2.6659742 * 4 CARBON 2.3361945 * 3.6518480 2.2100028 * 2.2199555 * 5 CARBON 0.0000000 1.3167707 * 3.1880588 1.0538294 * 6 OXYGEN 1.3167707 * 0.0000000 4.2002340 1.9754527 * 7 HYDROGEN 3.1880588 4.2002340 0.0000000 3.7486211 8 HYDROGEN 1.0538294 * 1.9754527 * 3.7486211 0.0000000 9 HYDROGEN 3.2014517 4.5045538 3.0311910 2.7860678 * HYDROGEN 1 HYDROGEN 5.0060529 2 OXYGEN 3.4233733 3 CARBON 2.3493881 * 4 CARBON 1.0574918 * 5 CARBON 3.2014517 6 OXYGEN 4.5045538 7 HYDROGEN 3.0311910 8 HYDROGEN 2.7860678 * 9 HYDROGEN 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.21 , TOTAL = 9953.1 SECONDS ( 165.9 MIN) WALL CLOCK TIME: STEP = 0.21 , TOTAL = 18960.4 SECONDS ( 316.0 MIN) CPU UTILIZATION: STEP = 101.16%, TOTAL = 52.49% CONDITION NUMBER OF OVERLAP MATRIX IS: 3.14921489E+00 ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.46 , TOTAL = 9953.5 SECONDS ( 165.9 MIN) WALL CLOCK TIME: STEP = 0.47 , TOTAL = 18960.8 SECONDS ( 316.0 MIN) CPU UTILIZATION: STEP = 97.48%, TOTAL = 52.50% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.235853025 -265.235853025 0.013847 1.855E-04 1 0.0000 2 -265.236435540 -0.000582515 0.003268 1.011E-04 1 0.0000 3 -265.236534371 -0.000098831 0.000916 2.121E-05 1 0.0000 4 -265.236541454 -0.000007083 0.000450 2.185E-05 1 0.0000 5 -265.236542904 -0.000001450 0.000162 4.322E-06 1 0.0000 6 -265.236543117 -0.000000213 0.000040 5.841E-06 1 0.0000 7 -265.236543165 -0.000000048 0.000025 1.943E-05 1 0.0000 8 -265.236543203 -0.000000039 0.000027 3.823E-06 1 0.0000 9 -265.236543213 -0.000000010 0.000014 6.765E-07 1 0.0000 10 -265.236543216 -0.000000003 0.000004 4.083E-09 1 0.0000 11 -265.236543216 0.000000000 0.000002 1.348E-09 1 0.0000 12 -265.236543216 0.000000000 0.000001 2.241E-10 1 0.0000 13 -265.236543216 0.000000000 0.000000 7.578E-11 1 0.0000 14 -265.236543216 0.000000000 0.000000 8.630E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.2365432161 AFTER 14 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 11.93 , TOTAL = 9965.4 SECONDS ( 166.1 MIN) WALL CLOCK TIME: STEP = 28.25 , TOTAL = 18989.1 SECONDS ( 316.5 MIN) CPU UTILIZATION: STEP = 42.24%, TOTAL = 52.48% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.12 , TOTAL = 9965.6 SECONDS ( 166.1 MIN) WALL CLOCK TIME: STEP = 0.35 , TOTAL = 18989.4 SECONDS ( 316.5 MIN) CPU UTILIZATION: STEP = 34.33%, TOTAL = 52.48% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.13 , TOTAL = 9965.7 SECONDS ( 166.1 MIN) WALL CLOCK TIME: STEP = 0.38 , TOTAL = 18989.8 SECONDS ( 316.5 MIN) CPU UTILIZATION: STEP = 34.38%, TOTAL = 52.48% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.236608456 -265.236608456 0.000027 9.422E-09 1 0.0000 2 -265.236608465 -0.000000009 0.000010 2.279E-09 1 0.0000 3 -265.236608466 -0.000000001 0.000003 1.372E-09 1 0.0000 4 -265.236608466 0.000000000 0.000001 4.765E-10 1 0.0000 5 -265.236608466 0.000000000 0.000000 2.541E-10 1 0.0000 6 -265.236608466 0.000000000 0.000000 1.116E-10 1 0.0000 7 -265.236608466 0.000000000 0.000000 2.307E-10 1 0.0000 8 -265.236608466 0.000000000 0.000000 7.143E-11 1 0.0000 9 -265.236608466 0.000000000 0.000000 2.652E-11 1 0.0000 10 -265.236608466 0.000000000 0.000000 2.308E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.2366084662 AFTER 10 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 10.94 , TOTAL = 9976.6 SECONDS ( 166.3 MIN) WALL CLOCK TIME: STEP = 19.58 , TOTAL = 19009.4 SECONDS ( 316.8 MIN) CPU UTILIZATION: STEP = 55.86%, TOTAL = 52.48% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.13 , TOTAL = 9976.8 SECONDS ( 166.3 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 19009.7 SECONDS ( 316.8 MIN) CPU UTILIZATION: STEP = 45.04%, TOTAL = 52.48% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.15 , TOTAL = 9976.9 SECONDS ( 166.3 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 19010.0 SECONDS ( 316.8 MIN) CPU UTILIZATION: STEP = 52.07%, TOTAL = 52.48% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.236673629 -265.236673629 0.000027 9.423E-09 1 0.0000 2 -265.236673638 -0.000000009 0.000010 2.278E-09 1 0.0000 3 -265.236673640 -0.000000001 0.000003 1.369E-09 1 0.0000 4 -265.236673640 0.000000000 0.000001 4.691E-10 1 0.0000 5 -265.236673640 0.000000000 0.000000 2.523E-10 1 0.0000 6 -265.236673640 0.000000000 0.000000 1.145E-10 1 0.0000 7 -265.236673640 0.000000000 0.000000 2.397E-10 1 0.0000 8 -265.236673640 0.000000000 0.000000 6.968E-11 1 0.0000 9 -265.236673640 0.000000000 0.000000 2.587E-11 1 0.0000 10 -265.236673640 0.000000000 0.000000 2.073E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.2366736398 AFTER 10 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 9.25 , TOTAL = 9986.2 SECONDS ( 166.4 MIN) WALL CLOCK TIME: STEP = 19.61 , TOTAL = 19029.6 SECONDS ( 317.2 MIN) CPU UTILIZATION: STEP = 47.18%, TOTAL = 52.48% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.28 , TOTAL = 9986.4 SECONDS ( 166.4 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 19029.9 SECONDS ( 317.2 MIN) CPU UTILIZATION: STEP = 97.05%, TOTAL = 52.48% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.30 , TOTAL = 9986.8 SECONDS ( 166.4 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 19030.1 SECONDS ( 317.2 MIN) CPU UTILIZATION: STEP = 104.12%, TOTAL = 52.48% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.236488204 -265.236488204 0.000055 2.386E-08 1 0.0000 2 -265.236488234 -0.000000030 0.000020 5.223E-09 1 0.0000 3 -265.236488239 -0.000000004 0.000004 2.729E-09 1 0.0000 4 -265.236488239 0.000000000 0.000002 8.846E-10 1 0.0000 5 -265.236488239 0.000000000 0.000001 2.417E-10 1 0.0000 6 -265.236488239 0.000000000 0.000000 3.439E-10 1 0.0000 7 -265.236488239 0.000000000 0.000000 5.027E-10 1 0.0000 8 -265.236488239 0.000000000 0.000000 1.986E-10 1 0.0000 9 -265.236488239 0.000000000 0.000000 5.709E-11 1 0.0000 10 -265.236488239 0.000000000 0.000000 3.060E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.2364882392 AFTER 10 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 11.06 , TOTAL = 9997.8 SECONDS ( 166.6 MIN) WALL CLOCK TIME: STEP = 19.97 , TOTAL = 19050.1 SECONDS ( 317.5 MIN) CPU UTILIZATION: STEP = 55.37%, TOTAL = 52.48% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.18 , TOTAL = 9998.0 SECONDS ( 166.6 MIN) WALL CLOCK TIME: STEP = 0.35 , TOTAL = 19050.5 SECONDS ( 317.5 MIN) CPU UTILIZATION: STEP = 51.77%, TOTAL = 52.48% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.14 , TOTAL = 9998.1 SECONDS ( 166.6 MIN) WALL CLOCK TIME: STEP = 0.27 , TOTAL = 19050.7 SECONDS ( 317.5 MIN) CPU UTILIZATION: STEP = 51.07%, TOTAL = 52.48% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.236433184 -265.236433184 0.000018 5.441E-09 1 0.0000 2 -265.236433188 -0.000000003 0.000014 4.900E-09 1 0.0000 3 -265.236433189 -0.000000001 0.000003 3.758E-10 1 0.0000 4 -265.236433189 0.000000000 0.000002 2.115E-10 1 0.0000 5 -265.236433189 0.000000000 0.000000 3.771E-11 1 0.0000 6 -265.236433189 0.000000000 0.000000 4.896E-11 1 0.0000 7 -265.236433189 0.000000000 0.000000 7.563E-11 1 0.0000 8 -265.236433189 0.000000000 0.000000 3.496E-11 1 0.0000 9 -265.236433189 0.000000000 0.000000 4.300E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.2364331891 AFTER 9 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 9.26 , TOTAL = 10007.4 SECONDS ( 166.8 MIN) WALL CLOCK TIME: STEP = 17.85 , TOTAL = 19068.6 SECONDS ( 317.8 MIN) CPU UTILIZATION: STEP = 51.89%, TOTAL = 52.48% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.16 , TOTAL = 10007.5 SECONDS ( 166.8 MIN) WALL CLOCK TIME: STEP = 0.31 , TOTAL = 19068.9 SECONDS ( 317.8 MIN) CPU UTILIZATION: STEP = 51.17%, TOTAL = 52.48% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.16 , TOTAL = 10007.7 SECONDS ( 166.8 MIN) WALL CLOCK TIME: STEP = 0.30 , TOTAL = 19069.2 SECONDS ( 317.8 MIN) CPU UTILIZATION: STEP = 53.50%, TOTAL = 52.48% Norm(a2) = 0.2910987553 Norm(b2) = 0.1090006585 Norm(a1) = 0.2868401098 Norm(b1) = 0.1034001520 Alpha(a2,b2) = 0.8773345395 Alpha(a1,b1) = 0.8361509002 Alpha(a1,a2) = 0.9991808964 Alpha(b1,b2) = 0.9938865088 Alpha(a1,b2) = 0.8706126156 Alpha(a2,b1) = 0.8420222251 Lambda 1 = 1.2242680907 Lambda 2 = 1.2143104263 Lambda sc = 0.8873916075 Lambda = 0.8873916075 DELTA ENERGY IS 0.013797830601 NSERCH=164 ENERGY= -265.3044518 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 HYDROGEN 1.0 0.0017956 -0.0007780 0.0000000 2 OXYGEN 8.0 -0.0036766 0.0280653 0.0000000 3 CARBON 6.0 -0.0190280 -0.0139753 0.0000000 4 CARBON 6.0 0.0445858 0.0152689 0.0000000 5 CARBON 6.0 0.0166507 -0.0187616 0.0000000 6 OXYGEN 8.0 0.0059018 -0.0148495 0.0000000 7 HYDROGEN 1.0 0.0006277 -0.0029061 0.0000000 8 HYDROGEN 1.0 -0.0181832 0.0048736 0.0000000 9 HYDROGEN 1.0 -0.0286737 0.0030625 0.0000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 SYM.CRD. 2.1712021 -0.0040015 2 SYM.CRD. -0.2662994 -0.0224575 3 SYM.CRD. 0.1477901 -0.0126514 4 SYM.CRD. -0.4686360 0.0187360 5 SYM.CRD. -3.4241088 -0.0021145 6 SYM.CRD. -1.6477737 0.0371285 7 SYM.CRD. 0.0000000 0.0000000 8 SYM.CRD. 0.0000000 0.0000000 9 SYM.CRD. -0.6136722 -0.0039471 10 SYM.CRD. 0.3772544 -0.0116569 11 SYM.CRD. 0.0000000 0.0000000 12 SYM.CRD. -0.6495679 -0.0141043 13 SYM.CRD. -0.0526639 0.0061576 14 SYM.CRD. 0.3580457 -0.0158786 15 SYM.CRD. -0.1793281 0.0080882 16 SYM.CRD. -0.1435572 -0.0177682 17 SYM.CRD. 0.0356640 0.0161062 18 SYM.CRD. 0.0000000 0.0000000 19 SYM.CRD. 0.7858599 -0.0016374 20 SYM.CRD. 0.0000000 0.0000000 21 SYM.CRD. 0.0000000 0.0000000 MAXIMUM GRADIENT = 0.0371285 RMS GRADIENT = 0.0132703 HESSIAN UPDATED USING THE BFGS FORMULA RADIUS OF STEP TAKEN= 0.11328 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00098046 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000012 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 5 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 6 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00144898 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.02098039 TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.15 , TOTAL = 10007.9 SECONDS ( 166.8 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 19069.5 SECONDS ( 317.8 MIN) CPU UTILIZATION: STEP = 50.93%, TOTAL = 52.48% NSERCH= 165 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -1.4889201579 0.7384943696 0.0000000000 OXYGEN 8.0 0.1675257074 -0.5352818763 0.0000000000 CARBON 6.0 0.9050062515 -1.7009451306 0.0000000000 CARBON 6.0 0.2905697898 -2.9057547286 0.0000000000 CARBON 6.0 -1.2109263727 -1.1079878913 0.0000000000 OXYGEN 8.0 -2.0054404542 -0.0581351569 0.0000000000 HYDROGEN 1.0 1.9622774300 -1.4453762776 0.0000000000 HYDROGEN 1.0 -1.7105234257 -2.0321428795 0.0000000000 HYDROGEN 1.0 0.3240382000 -3.9641951739 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -1.4889201579 0.7384943696 0.0000000000 OXYGEN 8.0 0.1675257074 -0.5352818763 0.0000000000 CARBON 6.0 0.9050062515 -1.7009451306 0.0000000000 CARBON 6.0 0.2905697898 -2.9057547286 0.0000000000 CARBON 6.0 -1.2109263727 -1.1079878913 0.0000000000 OXYGEN 8.0 -2.0054404542 -0.0581351569 0.0000000000 HYDROGEN 1.0 1.9622774300 -1.4453762776 0.0000000000 HYDROGEN 1.0 -1.7105234257 -2.0321428795 0.0000000000 HYDROGEN 1.0 0.3240382000 -3.9641951739 0.0000000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 1 2 3.9487220 2.0895738 2 STRETCH 1 6 1.7941571 0.9494271 3 STRETCH 2 3 2.6066223 1.3793652 4 STRETCH 3 4 2.5557441 1.3524416 5 STRETCH 3 7 2.0554953 1.0877214 6 STRETCH 4 5 4.4263403 2.3423186 7 STRETCH 4 9 2.0011621 1.0589695 8 STRETCH 5 6 2.4880189 1.3166030 9 STRETCH 5 8 1.9852556 1.0505521 10 BEND 1 2 3 2.7904314 159.8799413 11 BEND 1 6 5 1.9185255 109.9234142 12 BEND 2 1 6 1.4904943 85.3990331 13 BEND 2 3 4 2.1058919 120.6587159 14 BEND 2 3 7 1.8977170 108.7311749 15 BEND 3 4 5 1.1674441 66.8896183 16 BEND 3 4 9 2.6383779 151.1679212 17 BEND 4 3 7 2.2795764 130.6101092 18 BEND 4 5 6 3.0935835 177.2492772 19 BEND 4 5 8 1.1914361 68.2642583 20 BEND 5 4 9 2.4773633 141.9424606 21 BEND 6 5 8 1.9981658 114.4864645 22 TORSION 1 2 3 4 0.0000000 0.0000000 23 TORSION 1 6 5 4 0.0000000 0.0000000 24 TORSION 2 1 6 5 0.0000000 0.0000000 25 TORSION 2 3 4 5 0.0000000 0.0000000 26 TORSION 3 2 1 6 0.0000000 0.0000000 27 TORSION 3 4 5 6 0.0000000 0.0000000 28 TORSION 7 3 4 9 0.0000000 0.0000000 29 TORSION 8 5 4 9 0.0000000 0.0000000 30 PLA.BEND 1 2 3 7 0.0000000 0.0000000 31 PLA.BEND 1 6 5 8 0.0000000 0.0000000 32 PLA.BEND 2 3 4 9 0.0000000 0.0000000 33 PLA.BEND 3 4 5 8 0.0000000 0.0000000 34 PLA.BEND 5 4 3 7 0.0000000 0.0000000 35 PLA.BEND 6 5 4 9 0.0000000 0.0000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ HYDROGEN OXYGEN CARBON CARBON 1 HYDROGEN 0.0000000 2.0895738 * 3.4178573 4.0555069 2 OXYGEN 2.0895738 * 0.0000000 1.3793652 * 2.3736641 * 3 CARBON 3.4178573 1.3793652 * 0.0000000 1.3524416 * 4 CARBON 4.0555069 2.3736641 * 1.3524416 * 0.0000000 5 CARBON 1.8672914 * 1.4926896 * 2.1974461 * 2.3423186 * 6 OXYGEN 0.9494271 * 2.2247361 * 3.3420839 3.6579503 7 HYDROGEN 4.0841224 2.0123135 * 1.0877214 * 2.2197549 * 8 HYDROGEN 2.7794853 * 2.4015956 * 2.6364156 * 2.1834770 * 9 HYDROGEN 5.0400503 3.4324834 2.3366268 * 1.0589695 * CARBON OXYGEN HYDROGEN HYDROGEN 1 HYDROGEN 1.8672914 * 0.9494271 * 4.0841224 2.7794853 * 2 OXYGEN 1.4926896 * 2.2247361 * 2.0123135 * 2.4015956 * 3 CARBON 2.1974461 * 3.3420839 1.0877214 * 2.6364156 * 4 CARBON 2.3423186 * 3.6579503 2.2197549 * 2.1834770 * 5 CARBON 0.0000000 1.3166030 * 3.1910897 1.0505521 * 6 OXYGEN 1.3166030 * 0.0000000 4.2032396 1.9959165 * 7 HYDROGEN 3.1910897 4.2032396 0.0000000 3.7193764 8 HYDROGEN 1.0505521 * 1.9959165 * 3.7193764 0.0000000 9 HYDROGEN 3.2425355 4.5479419 3.0047090 2.8057561 * HYDROGEN 1 HYDROGEN 5.0400503 2 OXYGEN 3.4324834 3 CARBON 2.3366268 * 4 CARBON 1.0589695 * 5 CARBON 3.2425355 6 OXYGEN 4.5479419 7 HYDROGEN 3.0047090 8 HYDROGEN 2.8057561 * 9 HYDROGEN 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.14 , TOTAL = 10008.0 SECONDS ( 166.8 MIN) WALL CLOCK TIME: STEP = 0.27 , TOTAL = 19069.8 SECONDS ( 317.8 MIN) CPU UTILIZATION: STEP = 51.18%, TOTAL = 52.48% CONDITION NUMBER OF OVERLAP MATRIX IS: 3.11417445E+00 ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.25 , TOTAL = 10008.3 SECONDS ( 166.8 MIN) WALL CLOCK TIME: STEP = 0.51 , TOTAL = 19070.3 SECONDS ( 317.8 MIN) CPU UTILIZATION: STEP = 48.84%, TOTAL = 52.48% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.241885283 -265.241885283 0.014331 1.910E-04 1 0.0000 2 -265.242494073 -0.000608790 0.003403 1.057E-04 1 0.0000 3 -265.242600417 -0.000106344 0.001038 2.183E-05 1 0.0000 4 -265.242608344 -0.000007927 0.000496 2.397E-05 1 0.0000 5 -265.242609892 -0.000001548 0.000194 5.348E-06 1 0.0000 6 -265.242610107 -0.000000215 0.000057 3.947E-06 1 0.0000 7 -265.242610157 -0.000000050 0.000024 1.950E-05 1 0.0000 8 -265.242610199 -0.000000042 0.000021 3.678E-06 1 0.0000 9 -265.242610208 -0.000000009 0.000014 1.066E-06 1 0.0000 10 -265.242610211 -0.000000003 0.000005 3.754E-09 1 0.0000 11 -265.242610211 0.000000000 0.000002 1.444E-09 1 0.0000 12 -265.242610211 0.000000000 0.000001 1.945E-10 1 0.0000 13 -265.242610211 0.000000000 0.000000 7.151E-11 1 0.0000 14 -265.242610211 0.000000000 0.000000 8.823E-12 1 0.0000 15 -265.242610211 0.000000000 0.000000 2.495E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.2426102114 AFTER 15 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 15.07 , TOTAL = 10023.3 SECONDS ( 167.1 MIN) WALL CLOCK TIME: STEP = 29.45 , TOTAL = 19099.7 SECONDS ( 318.3 MIN) CPU UTILIZATION: STEP = 51.17%, TOTAL = 52.48% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.12 , TOTAL = 10023.4 SECONDS ( 167.1 MIN) WALL CLOCK TIME: STEP = 0.33 , TOTAL = 19100.1 SECONDS ( 318.3 MIN) CPU UTILIZATION: STEP = 36.76%, TOTAL = 52.48% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.13 , TOTAL = 10023.6 SECONDS ( 167.1 MIN) WALL CLOCK TIME: STEP = 0.35 , TOTAL = 19100.4 SECONDS ( 318.3 MIN) CPU UTILIZATION: STEP = 36.93%, TOTAL = 52.48% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.242675109 -265.242675109 0.000025 8.920E-09 1 0.0000 2 -265.242675118 -0.000000008 0.000009 2.268E-09 1 0.0000 3 -265.242675119 -0.000000001 0.000003 1.390E-09 1 0.0000 4 -265.242675119 0.000000000 0.000001 4.566E-10 1 0.0000 5 -265.242675119 0.000000000 0.000000 2.246E-10 1 0.0000 6 -265.242675119 0.000000000 0.000000 1.100E-10 1 0.0000 7 -265.242675119 0.000000000 0.000000 2.373E-10 1 0.0000 8 -265.242675119 0.000000000 0.000000 6.583E-11 1 0.0000 9 -265.242675119 0.000000000 0.000000 2.348E-11 1 0.0000 10 -265.242675119 0.000000000 0.000000 1.676E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.2426751190 AFTER 10 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 10.97 , TOTAL = 10034.5 SECONDS ( 167.2 MIN) WALL CLOCK TIME: STEP = 21.03 , TOTAL = 19121.4 SECONDS ( 318.7 MIN) CPU UTILIZATION: STEP = 52.17%, TOTAL = 52.48% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.16 , TOTAL = 10034.7 SECONDS ( 167.2 MIN) WALL CLOCK TIME: STEP = 0.31 , TOTAL = 19121.7 SECONDS ( 318.7 MIN) CPU UTILIZATION: STEP = 51.01%, TOTAL = 52.48% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.15 , TOTAL = 10034.9 SECONDS ( 167.2 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 19122.0 SECONDS ( 318.7 MIN) CPU UTILIZATION: STEP = 52.25%, TOTAL = 52.48% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.242739939 -265.242739939 0.000025 8.906E-09 1 0.0000 2 -265.242739947 -0.000000008 0.000009 2.263E-09 1 0.0000 3 -265.242739948 -0.000000001 0.000003 1.380E-09 1 0.0000 4 -265.242739948 0.000000000 0.000002 4.444E-10 1 0.0000 5 -265.242739948 0.000000000 0.000000 2.158E-10 1 0.0000 6 -265.242739948 0.000000000 0.000000 1.123E-10 1 0.0000 7 -265.242739948 0.000000000 0.000000 2.372E-10 1 0.0000 8 -265.242739948 0.000000000 0.000000 6.497E-11 1 0.0000 9 -265.242739948 0.000000000 0.000000 2.266E-11 1 0.0000 10 -265.242739948 0.000000000 0.000000 1.687E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.2427399484 AFTER 10 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 9.61 , TOTAL = 10044.5 SECONDS ( 167.4 MIN) WALL CLOCK TIME: STEP = 20.69 , TOTAL = 19142.7 SECONDS ( 319.0 MIN) CPU UTILIZATION: STEP = 46.45%, TOTAL = 52.47% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.15 , TOTAL = 10044.6 SECONDS ( 167.4 MIN) WALL CLOCK TIME: STEP = 0.31 , TOTAL = 19143.0 SECONDS ( 319.1 MIN) CPU UTILIZATION: STEP = 48.29%, TOTAL = 52.47% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.17 , TOTAL = 10044.8 SECONDS ( 167.4 MIN) WALL CLOCK TIME: STEP = 0.31 , TOTAL = 19143.3 SECONDS ( 319.1 MIN) CPU UTILIZATION: STEP = 54.82%, TOTAL = 52.47% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.242555504 -265.242555504 0.000053 2.276E-08 1 0.0000 2 -265.242555532 -0.000000028 0.000019 5.107E-09 1 0.0000 3 -265.242555537 -0.000000004 0.000004 2.731E-09 1 0.0000 4 -265.242555537 0.000000000 0.000002 8.479E-10 1 0.0000 5 -265.242555537 0.000000000 0.000001 2.262E-10 1 0.0000 6 -265.242555537 0.000000000 0.000000 3.333E-10 1 0.0000 7 -265.242555537 0.000000000 0.000000 4.848E-10 1 0.0000 8 -265.242555537 0.000000000 0.000000 1.934E-10 1 0.0000 9 -265.242555537 0.000000000 0.000000 5.104E-11 1 0.0000 10 -265.242555537 0.000000000 0.000000 2.643E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.2425555371 AFTER 10 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 10.51 , TOTAL = 10055.3 SECONDS ( 167.6 MIN) WALL CLOCK TIME: STEP = 19.41 , TOTAL = 19162.8 SECONDS ( 319.4 MIN) CPU UTILIZATION: STEP = 54.14%, TOTAL = 52.47% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.10 , TOTAL = 10055.4 SECONDS ( 167.6 MIN) WALL CLOCK TIME: STEP = 0.28 , TOTAL = 19163.0 SECONDS ( 319.4 MIN) CPU UTILIZATION: STEP = 36.02%, TOTAL = 52.47% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.10 , TOTAL = 10055.5 SECONDS ( 167.6 MIN) WALL CLOCK TIME: STEP = 0.30 , TOTAL = 19163.3 SECONDS ( 319.4 MIN) CPU UTILIZATION: STEP = 33.89%, TOTAL = 52.47% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.242500785 -265.242500785 0.000019 5.459E-09 1 0.0000 2 -265.242500789 -0.000000003 0.000014 5.221E-09 1 0.0000 3 -265.242500790 -0.000000001 0.000003 3.231E-10 1 0.0000 4 -265.242500790 0.000000000 0.000002 2.090E-10 1 0.0000 5 -265.242500790 0.000000000 0.000000 3.565E-11 1 0.0000 6 -265.242500790 0.000000000 0.000000 3.691E-11 1 0.0000 7 -265.242500790 0.000000000 0.000000 7.920E-11 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.2425007899 AFTER 7 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 8.81 , TOTAL = 10064.3 SECONDS ( 167.7 MIN) WALL CLOCK TIME: STEP = 15.30 , TOTAL = 19178.6 SECONDS ( 319.6 MIN) CPU UTILIZATION: STEP = 57.57%, TOTAL = 52.48% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.08 , TOTAL = 10064.4 SECONDS ( 167.7 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 19178.9 SECONDS ( 319.6 MIN) CPU UTILIZATION: STEP = 27.72%, TOTAL = 52.48% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.10 , TOTAL = 10064.5 SECONDS ( 167.7 MIN) WALL CLOCK TIME: STEP = 0.40 , TOTAL = 19179.3 SECONDS ( 319.7 MIN) CPU UTILIZATION: STEP = 24.93%, TOTAL = 52.48% Norm(a2) = 0.2942625131 Norm(b2) = 0.1148495683 Norm(a1) = 0.2910987553 Norm(b1) = 0.1090006585 Alpha(a2,b2) = 0.9044395255 Alpha(a1,b1) = 0.8773345395 Alpha(a1,a2) = 0.9992424712 Alpha(b1,b2) = 0.9957118251 Alpha(a1,b2) = 0.8988568460 Alpha(a2,b1) = 0.8823854774 Lambda 1 = 1.3026517818 Lambda 2 = 2.4088611832 Lambda sc = 0.2354896882 Lambda = 1.3026517818 DELTA ENERGY IS 0.013745032356 NSERCH=165 ENERGY= -265.3044283 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 HYDROGEN 1.0 0.0013473 0.0004702 0.0000000 2 OXYGEN 8.0 -0.0428430 -0.0035242 0.0000000 3 CARBON 6.0 -0.0041296 -0.0345261 0.0000000 4 CARBON 6.0 0.0588846 0.0299266 0.0000000 5 CARBON 6.0 0.0295228 0.0198133 0.0000000 6 OXYGEN 8.0 0.0041574 -0.0171523 0.0000000 7 HYDROGEN 1.0 -0.0007060 0.0000433 0.0000000 8 HYDROGEN 1.0 -0.0155507 0.0034912 0.0000000 9 HYDROGEN 1.0 -0.0306828 0.0014578 0.0000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 SYM.CRD. 2.1672670 -0.0062320 2 SYM.CRD. -0.2415744 -0.0164184 3 SYM.CRD. 0.1481340 -0.0138764 4 SYM.CRD. -0.4732626 -0.0452596 5 SYM.CRD. -3.4271076 0.0012915 6 SYM.CRD. -1.6742326 0.0248591 7 SYM.CRD. 0.0000000 0.0000000 8 SYM.CRD. 0.0000000 0.0000000 9 SYM.CRD. -0.6143555 0.0350732 10 SYM.CRD. 0.3953870 -0.0096118 11 SYM.CRD. 0.0000000 0.0000000 12 SYM.CRD. -0.6231738 -0.0418780 13 SYM.CRD. -0.0542655 -0.0147467 14 SYM.CRD. 0.3828406 -0.0340549 15 SYM.CRD. -0.1995446 -0.0082132 16 SYM.CRD. -0.1402547 -0.0135740 17 SYM.CRD. 0.0229831 0.0115039 18 SYM.CRD. 0.0000000 0.0000000 19 SYM.CRD. 0.7823517 0.0027294 20 SYM.CRD. 0.0000000 0.0000000 21 SYM.CRD. 0.0000000 0.0000000 MAXIMUM GRADIENT = 0.0452596 RMS GRADIENT = 0.0195351 HESSIAN UPDATED USING THE BFGS FORMULA RADIUS OF STEP TAKEN= 0.11409 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00100515 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000014 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000005 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 5 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 6 IS 0.00000007 THE ROOT MEAN SQUARE ERROR IN ITERATION 7 IS 0.00000011 THE ROOT MEAN SQUARE ERROR IN ITERATION 8 IS 0.00000009 THE ROOT MEAN SQUARE ERROR IN ITERATION 9 IS 0.00000009 THE ROOT MEAN SQUARE ERROR IN ITERATION 10 IS 0.00000009 THE ROOT MEAN SQUARE ERROR IN ITERATION 11 IS 0.00000009 THE ROOT MEAN SQUARE ERROR IN ITERATION 12 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00155367 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.02210095 TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.13 , TOTAL = 10064.6 SECONDS ( 167.7 MIN) WALL CLOCK TIME: STEP = 0.48 , TOTAL = 19179.8 SECONDS ( 319.7 MIN) CPU UTILIZATION: STEP = 27.23%, TOTAL = 52.48% NSERCH= 166 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -1.4927506746 0.7425760384 0.0000000000 OXYGEN 8.0 0.1682088015 -0.5352750562 0.0000000000 CARBON 6.0 0.9066993691 -1.7039658421 0.0000000000 CARBON 6.0 0.2868070312 -2.9113573998 0.0000000000 CARBON 6.0 -1.2133473379 -1.1036350410 0.0000000000 OXYGEN 8.0 -2.0087826764 -0.0545986038 0.0000000000 HYDROGEN 1.0 1.9625426848 -1.4415383746 0.0000000000 HYDROGEN 1.0 -1.6778928381 -2.0426966570 0.0000000000 HYDROGEN 1.0 0.3906440339 -3.9669483581 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -1.4927506746 0.7425760384 0.0000000000 OXYGEN 8.0 0.1682088015 -0.5352750562 0.0000000000 CARBON 6.0 0.9066993691 -1.7039658421 0.0000000000 CARBON 6.0 0.2868070312 -2.9113573998 0.0000000000 CARBON 6.0 -1.2133473379 -1.1036350410 0.0000000000 OXYGEN 8.0 -2.0087826764 -0.0545986038 0.0000000000 HYDROGEN 1.0 1.9625426848 -1.4415383746 0.0000000000 HYDROGEN 1.0 -1.6778928381 -2.0426966570 0.0000000000 HYDROGEN 1.0 0.3906440339 -3.9669483581 0.0000000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 1 2 3.9601776 2.0956359 2 STRETCH 1 6 1.7945199 0.9496191 3 STRETCH 2 3 2.6124780 1.3824639 4 STRETCH 3 4 2.5647842 1.3572254 5 STRETCH 3 7 2.0559605 1.0879675 6 STRETCH 4 5 4.4391764 2.3491112 7 STRETCH 4 9 2.0044055 1.0606858 8 STRETCH 5 6 2.4878405 1.3165086 9 STRETCH 5 8 1.9798334 1.0476828 10 BEND 1 2 3 2.7901064 159.8613206 11 BEND 1 6 5 1.9183371 109.9126182 12 BEND 2 1 6 1.4895221 85.3433299 13 BEND 2 3 4 2.1037285 120.5347662 14 BEND 2 3 7 1.8907276 108.3307091 15 BEND 3 4 5 1.1670058 66.8645056 16 BEND 3 4 9 2.5692180 147.2053469 17 BEND 4 3 7 2.2887292 131.1345247 18 BEND 4 5 6 3.0976707 177.4834595 19 BEND 4 5 8 1.1520758 66.0090803 20 BEND 5 4 9 2.5469616 145.9301475 21 BEND 6 5 8 2.0334388 116.5074602 22 TORSION 1 2 3 4 0.0000000 0.0000000 23 TORSION 1 6 5 4 0.0000000 0.0000000 24 TORSION 2 1 6 5 0.0000000 0.0000000 25 TORSION 2 3 4 5 0.0000000 0.0000000 26 TORSION 3 2 1 6 0.0000000 0.0000000 27 TORSION 3 4 5 6 0.0000000 0.0000000 28 TORSION 7 3 4 9 0.0000000 0.0000000 29 TORSION 8 5 4 9 0.0000000 0.0000000 30 PLA.BEND 1 2 3 7 0.0000000 0.0000000 31 PLA.BEND 1 6 5 8 0.0000000 0.0000000 32 PLA.BEND 2 3 4 9 0.0000000 0.0000000 33 PLA.BEND 3 4 5 8 0.0000000 0.0000000 34 PLA.BEND 5 4 3 7 0.0000000 0.0000000 35 PLA.BEND 6 5 4 9 0.0000000 0.0000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ HYDROGEN OXYGEN CARBON CARBON 1 HYDROGEN 0.0000000 2.0956359 * 3.4267955 4.0642410 2 OXYGEN 2.0956359 * 0.0000000 1.3824639 * 2.3790403 * 3 CARBON 3.4267955 1.3824639 * 0.0000000 1.3572254 * 4 CARBON 4.0642410 2.3790403 * 1.3572254 * 0.0000000 5 CARBON 1.8672337 * 1.4938977 * 2.2034053 * 2.3491112 * 6 OXYGEN 0.9496191 * 2.2294263 * 3.3496937 3.6648060 7 HYDROGEN 4.0877143 2.0102108 * 1.0879675 * 2.2290038 * 8 HYDROGEN 2.7914193 * 2.3833613 * 2.6066944 * 2.1481660 * 9 HYDROGEN 5.0721589 3.4388747 2.3210780 * 1.0606858 * CARBON OXYGEN HYDROGEN HYDROGEN 1 HYDROGEN 1.8672337 * 0.9496191 * 4.0877143 2.7914193 * 2 OXYGEN 1.4938977 * 2.2294263 * 2.0102108 * 2.3833613 * 3 CARBON 2.2034053 * 3.3496937 1.0879675 * 2.6066944 * 4 CARBON 2.3491112 * 3.6648060 2.2290038 * 2.1481660 * 5 CARBON 0.0000000 1.3165086 * 3.1938153 1.0476828 * 6 OXYGEN 1.3165086 * 0.0000000 4.2065457 2.0154458 * 7 HYDROGEN 3.1938153 4.2065457 0.0000000 3.6897374 8 HYDROGEN 1.0476828 * 2.0154458 * 3.6897374 0.0000000 9 HYDROGEN 3.2819737 4.5895238 2.9746531 * 2.8251707 * HYDROGEN 1 HYDROGEN 5.0721589 2 OXYGEN 3.4388747 3 CARBON 2.3210780 * 4 CARBON 1.0606858 * 5 CARBON 3.2819737 6 OXYGEN 4.5895238 7 HYDROGEN 2.9746531 * 8 HYDROGEN 2.8251707 * 9 HYDROGEN 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.05 , TOTAL = 10064.7 SECONDS ( 167.7 MIN) WALL CLOCK TIME: STEP = 0.22 , TOTAL = 19180.0 SECONDS ( 319.7 MIN) CPU UTILIZATION: STEP = 22.60%, TOTAL = 52.47% CONDITION NUMBER OF OVERLAP MATRIX IS: 3.07575464E+00 ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.12 , TOTAL = 10064.8 SECONDS ( 167.7 MIN) WALL CLOCK TIME: STEP = 0.46 , TOTAL = 19180.5 SECONDS ( 319.7 MIN) CPU UTILIZATION: STEP = 26.01%, TOTAL = 52.47% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.248142484 -265.248142484 0.014158 1.866E-04 1 0.0000 2 -265.248745922 -0.000603438 0.003401 1.047E-04 1 0.0000 3 -265.248853394 -0.000107472 0.001184 2.218E-05 1 0.0000 4 -265.248861866 -0.000008471 0.000522 2.458E-05 1 0.0000 5 -265.248863598 -0.000001732 0.000195 5.480E-06 1 0.0000 6 -265.248863821 -0.000000223 0.000057 3.874E-06 1 0.0000 7 -265.248863873 -0.000000052 0.000025 1.751E-05 1 0.0000 8 -265.248863913 -0.000000040 0.000022 3.923E-06 1 0.0000 9 -265.248863923 -0.000000010 0.000015 1.214E-06 1 0.0000 10 -265.248863927 -0.000000004 0.000006 2.940E-09 1 0.0000 11 -265.248863927 0.000000000 0.000002 1.031E-09 1 0.0000 12 -265.248863927 0.000000000 0.000001 1.581E-10 1 0.0000 13 -265.248863927 0.000000000 0.000000 5.272E-11 1 0.0000 14 -265.248863927 0.000000000 0.000000 8.405E-12 1 0.0000 15 -265.248863927 0.000000000 0.000000 2.213E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.2488639274 AFTER 15 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 14.95 , TOTAL = 10079.7 SECONDS ( 168.0 MIN) WALL CLOCK TIME: STEP = 30.65 , TOTAL = 19211.1 SECONDS ( 320.2 MIN) CPU UTILIZATION: STEP = 48.78%, TOTAL = 52.47% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.30 , TOTAL = 10080.0 SECONDS ( 168.0 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 19211.4 SECONDS ( 320.2 MIN) CPU UTILIZATION: STEP = 103.99%, TOTAL = 52.47% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.31 , TOTAL = 10080.3 SECONDS ( 168.0 MIN) WALL CLOCK TIME: STEP = 0.31 , TOTAL = 19211.7 SECONDS ( 320.2 MIN) CPU UTILIZATION: STEP = 101.28%, TOTAL = 52.47% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.248928649 -265.248928649 0.000024 8.617E-09 1 0.0000 2 -265.248928657 -0.000000008 0.000009 2.281E-09 1 0.0000 3 -265.248928658 -0.000000001 0.000003 1.411E-09 1 0.0000 4 -265.248928658 0.000000000 0.000002 4.415E-10 1 0.0000 5 -265.248928658 0.000000000 0.000000 1.988E-10 1 0.0000 6 -265.248928658 0.000000000 0.000000 1.120E-10 1 0.0000 7 -265.248928658 0.000000000 0.000000 2.290E-10 1 0.0000 8 -265.248928658 0.000000000 0.000000 6.553E-11 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.2489286584 AFTER 8 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 8.81 , TOTAL = 10089.1 SECONDS ( 168.2 MIN) WALL CLOCK TIME: STEP = 16.24 , TOTAL = 19228.0 SECONDS ( 320.5 MIN) CPU UTILIZATION: STEP = 54.24%, TOTAL = 52.47% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.29 , TOTAL = 10089.4 SECONDS ( 168.2 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 19228.3 SECONDS ( 320.5 MIN) CPU UTILIZATION: STEP = 99.42%, TOTAL = 52.47% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.33 , TOTAL = 10089.8 SECONDS ( 168.2 MIN) WALL CLOCK TIME: STEP = 0.33 , TOTAL = 19228.6 SECONDS ( 320.5 MIN) CPU UTILIZATION: STEP = 101.51%, TOTAL = 52.47% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.248993301 -265.248993301 0.000024 8.729E-09 1 0.0000 2 -265.248993309 -0.000000008 0.000009 2.360E-09 1 0.0000 3 -265.248993310 -0.000000001 0.000003 1.514E-09 1 0.0000 4 -265.248993310 0.000000000 0.000002 4.909E-10 1 0.0000 5 -265.248993310 0.000000000 0.000000 2.316E-10 1 0.0000 6 -265.248993310 0.000000000 0.000000 1.457E-10 1 0.0000 7 -265.248993310 0.000000000 0.000000 2.757E-10 1 0.0000 8 -265.248993310 0.000000000 0.000000 7.240E-11 1 0.0000 9 -265.248993310 0.000000000 0.000000 1.851E-11 1 0.0000 10 -265.248993310 0.000000000 0.000000 1.459E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.2489933103 AFTER 10 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 9.33 , TOTAL = 10099.1 SECONDS ( 168.3 MIN) WALL CLOCK TIME: STEP = 19.66 , TOTAL = 19248.2 SECONDS ( 320.8 MIN) CPU UTILIZATION: STEP = 47.46%, TOTAL = 52.47% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.11 , TOTAL = 10099.2 SECONDS ( 168.3 MIN) WALL CLOCK TIME: STEP = 0.33 , TOTAL = 19248.6 SECONDS ( 320.8 MIN) CPU UTILIZATION: STEP = 33.60%, TOTAL = 52.47% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.11 , TOTAL = 10099.3 SECONDS ( 168.3 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 19248.9 SECONDS ( 320.8 MIN) CPU UTILIZATION: STEP = 37.40%, TOTAL = 52.47% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.248809584 -265.248809584 0.000051 2.212E-08 1 0.0000 2 -265.248809611 -0.000000027 0.000018 5.074E-09 1 0.0000 3 -265.248809615 -0.000000004 0.000004 2.779E-09 1 0.0000 4 -265.248809615 0.000000000 0.000002 8.364E-10 1 0.0000 5 -265.248809615 0.000000000 0.000001 2.199E-10 1 0.0000 6 -265.248809615 0.000000000 0.000000 3.312E-10 1 0.0000 7 -265.248809615 0.000000000 0.000000 4.831E-10 1 0.0000 8 -265.248809615 0.000000000 0.000000 1.918E-10 1 0.0000 9 -265.248809615 0.000000000 0.000000 4.649E-11 1 0.0000 10 -265.248809615 0.000000000 0.000000 2.208E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.2488096154 AFTER 10 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 8.95 , TOTAL = 10108.3 SECONDS ( 168.5 MIN) WALL CLOCK TIME: STEP = 21.33 , TOTAL = 19270.2 SECONDS ( 321.2 MIN) CPU UTILIZATION: STEP = 41.95%, TOTAL = 52.46% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.35 , TOTAL = 10108.6 SECONDS ( 168.5 MIN) WALL CLOCK TIME: STEP = 0.35 , TOTAL = 19270.5 SECONDS ( 321.2 MIN) CPU UTILIZATION: STEP = 100.39%, TOTAL = 52.46% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.31 , TOTAL = 10108.9 SECONDS ( 168.5 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 19270.8 SECONDS ( 321.2 MIN) CPU UTILIZATION: STEP = 106.85%, TOTAL = 52.46% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.248755226 -265.248755226 0.000019 5.481E-09 1 0.0000 2 -265.248755230 -0.000000003 0.000014 5.349E-09 1 0.0000 3 -265.248755231 -0.000000001 0.000003 3.011E-10 1 0.0000 4 -265.248755231 0.000000000 0.000002 2.021E-10 1 0.0000 5 -265.248755231 0.000000000 0.000000 3.489E-11 1 0.0000 6 -265.248755231 0.000000000 0.000000 3.350E-11 1 0.0000 7 -265.248755231 0.000000000 0.000000 6.802E-11 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.2487552311 AFTER 7 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 6.74 , TOTAL = 10115.7 SECONDS ( 168.6 MIN) WALL CLOCK TIME: STEP = 13.45 , TOTAL = 19284.3 SECONDS ( 321.4 MIN) CPU UTILIZATION: STEP = 50.10%, TOTAL = 52.46% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.15 , TOTAL = 10115.8 SECONDS ( 168.6 MIN) WALL CLOCK TIME: STEP = 0.30 , TOTAL = 19284.6 SECONDS ( 321.4 MIN) CPU UTILIZATION: STEP = 49.72%, TOTAL = 52.46% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.16 , TOTAL = 10116.0 SECONDS ( 168.6 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 19284.9 SECONDS ( 321.4 MIN) CPU UTILIZATION: STEP = 55.54%, TOTAL = 52.46% Norm(a2) = 0.2974376788 Norm(b2) = 0.1198871020 Norm(a1) = 0.2942625131 Norm(b1) = 0.1148495683 Alpha(a2,b2) = 0.9187916224 Alpha(a1,b1) = 0.9044395255 Alpha(a1,a2) = 0.9993012082 Alpha(b1,b2) = 0.9972254818 Alpha(a1,b2) = 0.9148249588 Alpha(a2,b1) = 0.9069164214 Lambda 1 = 1.3651349690 Lambda 2 = 1.6113232643 Lambda sc = 1.5901194496 Lambda = 1.5901194496 DELTA ENERGY IS 0.013992998738 NSERCH=166 ENERGY= -265.3059778 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 HYDROGEN 1.0 0.0008722 0.0014463 0.0000000 2 OXYGEN 8.0 -0.0677533 -0.0273575 0.0000000 3 CARBON 6.0 0.0057742 -0.0465647 0.0000000 4 CARBON 6.0 0.0687526 0.0393104 0.0000000 5 CARBON 6.0 0.0360141 0.0452447 0.0000000 6 OXYGEN 8.0 0.0020008 -0.0164315 0.0000000 7 HYDROGEN 1.0 -0.0015840 0.0023977 0.0000000 8 HYDROGEN 1.0 -0.0119392 0.0022518 0.0000000 9 HYDROGEN 1.0 -0.0321373 -0.0002971 0.0000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 SYM.CRD. 2.1638391 -0.0080151 2 SYM.CRD. -0.2159139 -0.0129286 3 SYM.CRD. 0.1480749 -0.0128966 4 SYM.CRD. -0.4782513 -0.0886606 5 SYM.CRD. -3.4308256 0.0038305 6 SYM.CRD. -1.7006914 0.0133282 7 SYM.CRD. 0.0000000 0.0000000 8 SYM.CRD. 0.0000000 0.0000000 9 SYM.CRD. -0.6151027 0.0614327 10 SYM.CRD. 0.4135186 -0.0079409 11 SYM.CRD. 0.0000000 0.0000000 12 SYM.CRD. -0.5971709 -0.0605592 13 SYM.CRD. -0.0558911 -0.0289098 14 SYM.CRD. 0.4075761 -0.0459908 15 SYM.CRD. -0.2200662 -0.0183901 16 SYM.CRD. -0.1370874 -0.0087360 17 SYM.CRD. 0.0098752 0.0086520 18 SYM.CRD. 0.0000000 0.0000000 19 SYM.CRD. 0.7787259 0.0066726 20 SYM.CRD. 0.0000000 0.0000000 21 SYM.CRD. 0.0000000 0.0000000 MAXIMUM GRADIENT = 0.0886606 RMS GRADIENT = 0.0304255 HESSIAN UPDATED USING THE BFGS FORMULA RADIUS OF STEP TAKEN= 0.11058 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00098948 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000015 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000004 THE ROOT MEAN SQUARE ERROR IN ITERATION 5 IS 0.00000011 THE ROOT MEAN SQUARE ERROR IN ITERATION 6 IS 0.00000006 THE ROOT MEAN SQUARE ERROR IN ITERATION 7 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 8 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 9 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 10 IS 0.00000008 THE ROOT MEAN SQUARE ERROR IN ITERATION 11 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00151576 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.02164168 TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.24 , TOTAL = 10116.2 SECONDS ( 168.6 MIN) WALL CLOCK TIME: STEP = 0.49 , TOTAL = 19285.4 SECONDS ( 321.4 MIN) CPU UTILIZATION: STEP = 49.12%, TOTAL = 52.46% NSERCH= 167 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -1.4959625263 0.7458105131 0.0000000000 OXYGEN 8.0 0.1695856605 -0.5348851367 0.0000000000 CARBON 6.0 0.9077107666 -1.7061346557 0.0000000000 CARBON 6.0 0.2825279260 -2.9169296926 0.0000000000 CARBON 6.0 -1.2157778269 -1.1004743223 0.0000000000 OXYGEN 8.0 -2.0116492087 -0.0514184536 0.0000000000 HYDROGEN 1.0 1.9624953846 -1.4391468831 0.0000000000 HYDROGEN 1.0 -1.6489906422 -2.0520851443 0.0000000000 HYDROGEN 1.0 0.4564906359 -3.9653075283 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -1.4959625263 0.7458105131 0.0000000000 OXYGEN 8.0 0.1695856605 -0.5348851367 0.0000000000 CARBON 6.0 0.9077107666 -1.7061346557 0.0000000000 CARBON 6.0 0.2825279260 -2.9169296926 0.0000000000 CARBON 6.0 -1.2157778269 -1.1004743223 0.0000000000 OXYGEN 8.0 -2.0116492087 -0.0514184536 0.0000000000 HYDROGEN 1.0 1.9624953846 -1.4391468831 0.0000000000 HYDROGEN 1.0 -1.6489906422 -2.0520851443 0.0000000000 HYDROGEN 1.0 0.4564906359 -3.9653075283 0.0000000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 1 2 3.9703283 2.1010074 2 STRETCH 1 6 1.7942516 0.9494771 3 STRETCH 2 3 2.6161986 1.3844328 4 STRETCH 3 4 2.5750789 1.3626732 5 STRETCH 3 7 2.0561166 1.0880501 6 STRETCH 4 5 4.4496648 2.3546614 7 STRETCH 4 9 2.0082365 1.0627131 8 STRETCH 5 6 2.4883677 1.3167876 9 STRETCH 5 8 1.9758588 1.0455795 10 BEND 1 2 3 2.7886373 159.7771451 11 BEND 1 6 5 1.9184185 109.9172851 12 BEND 2 1 6 1.4894444 85.3388774 13 BEND 2 3 4 2.1026259 120.4715905 14 BEND 2 3 7 1.8852149 108.0148562 15 BEND 3 4 5 1.1663462 66.8267159 16 BEND 3 4 9 2.5005212 143.2693128 17 BEND 4 3 7 2.2953445 131.5135532 18 BEND 4 5 6 3.1008983 177.6683860 19 BEND 4 5 8 1.1169159 63.9945664 20 BEND 5 4 9 2.6163179 149.9039713 21 BEND 6 5 8 2.0653711 118.3370476 22 TORSION 1 2 3 4 0.0000000 0.0000000 23 TORSION 1 6 5 4 0.0000000 0.0000000 24 TORSION 2 1 6 5 0.0000000 0.0000000 25 TORSION 2 3 4 5 0.0000000 0.0000000 26 TORSION 3 2 1 6 0.0000000 0.0000000 27 TORSION 3 4 5 6 0.0000000 0.0000000 28 TORSION 7 3 4 9 0.0000000 0.0000000 29 TORSION 8 5 4 9 0.0000000 0.0000000 30 PLA.BEND 1 2 3 7 0.0000000 0.0000000 31 PLA.BEND 1 6 5 8 0.0000000 0.0000000 32 PLA.BEND 2 3 4 9 0.0000000 0.0000000 33 PLA.BEND 3 4 5 8 0.0000000 0.0000000 34 PLA.BEND 5 4 3 7 0.0000000 0.0000000 35 PLA.BEND 6 5 4 9 0.0000000 0.0000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ HYDROGEN OXYGEN CARBON CARBON 1 HYDROGEN 0.0000000 2.1010074 * 3.4336104 4.0716943 2 OXYGEN 2.1010074 * 0.0000000 1.3844328 * 2.3847206 * 3 CARBON 3.4336104 1.3844328 * 0.0000000 1.3626732 * 4 CARBON 4.0716943 2.3847206 * 1.3626732 * 0.0000000 5 CARBON 1.8674237 * 1.4963700 * 2.2081731 * 2.3546614 * 6 OXYGEN 0.9494771 * 2.2341722 * 3.3557039 3.6707497 7 HYDROGEN 4.0908398 2.0080375 * 1.0880501 * 2.2374389 * 8 HYDROGEN 2.8020774 * 2.3683572 * 2.5800007 * 2.1162987 * 9 HYDROGEN 5.0996771 3.4423992 2.3037929 * 1.0627131 * CARBON OXYGEN HYDROGEN HYDROGEN 1 HYDROGEN 1.8674237 * 0.9494771 * 4.0908398 2.8020774 * 2 OXYGEN 1.4963700 * 2.2341722 * 2.0080375 * 2.3683572 * 3 CARBON 2.2081731 * 3.3557039 1.0880501 * 2.5800007 * 4 CARBON 2.3546614 * 3.6707497 2.2374389 * 2.1162987 * 5 CARBON 0.0000000 1.3167876 * 3.1962665 1.0455795 * 6 OXYGEN 1.3167876 * 0.0000000 4.2094674 2.0332704 * 7 HYDROGEN 3.1962665 4.2094674 0.0000000 3.6631304 8 HYDROGEN 1.0455795 * 2.0332704 * 3.6631304 0.0000000 9 HYDROGEN 3.3171902 4.6271203 2.9410097 * 2.8449027 * HYDROGEN 1 HYDROGEN 5.0996771 2 OXYGEN 3.4423992 3 CARBON 2.3037929 * 4 CARBON 1.0627131 * 5 CARBON 3.3171902 6 OXYGEN 4.6271203 7 HYDROGEN 2.9410097 * 8 HYDROGEN 2.8449027 * 9 HYDROGEN 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.14 , TOTAL = 10116.4 SECONDS ( 168.6 MIN) WALL CLOCK TIME: STEP = 0.27 , TOTAL = 19285.6 SECONDS ( 321.4 MIN) CPU UTILIZATION: STEP = 51.19%, TOTAL = 52.46% CONDITION NUMBER OF OVERLAP MATRIX IS: 3.03542460E+00 ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.25 , TOTAL = 10116.6 SECONDS ( 168.6 MIN) WALL CLOCK TIME: STEP = 0.49 , TOTAL = 19286.1 SECONDS ( 321.4 MIN) CPU UTILIZATION: STEP = 50.52%, TOTAL = 52.46% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.253834550 -265.253834550 0.013487 1.678E-04 1 0.0000 2 -265.254390767 -0.000556218 0.003277 9.126E-05 1 0.0000 3 -265.254490296 -0.000099529 0.001220 1.780E-05 1 0.0000 4 -265.254498376 -0.000008079 0.000512 1.952E-05 1 0.0000 5 -265.254500081 -0.000001706 0.000209 3.914E-06 1 0.0000 6 -265.254500315 -0.000000234 0.000049 2.773E-06 1 0.0000 7 -265.254500358 -0.000000043 0.000020 1.199E-05 1 0.0000 8 -265.254500389 -0.000000031 0.000018 3.261E-06 1 0.0000 9 -265.254500397 -0.000000008 0.000013 1.332E-06 1 0.0000 10 -265.254500401 -0.000000003 0.000006 4.369E-09 1 0.0000 11 -265.254500401 0.000000000 0.000002 9.666E-10 1 0.0000 12 -265.254500401 0.000000000 0.000001 1.131E-10 1 0.0000 13 -265.254500401 0.000000000 0.000000 4.729E-11 1 0.0000 14 -265.254500401 0.000000000 0.000000 6.817E-12 1 0.0000 15 -265.254500401 0.000000000 0.000000 1.380E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.2545004012 AFTER 15 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 16.50 , TOTAL = 10133.1 SECONDS ( 168.9 MIN) WALL CLOCK TIME: STEP = 32.32 , TOTAL = 19318.5 SECONDS ( 322.0 MIN) CPU UTILIZATION: STEP = 51.06%, TOTAL = 52.45% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.11 , TOTAL = 10133.2 SECONDS ( 168.9 MIN) WALL CLOCK TIME: STEP = 0.32 , TOTAL = 19318.8 SECONDS ( 322.0 MIN) CPU UTILIZATION: STEP = 34.33%, TOTAL = 52.45% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.12 , TOTAL = 10133.3 SECONDS ( 168.9 MIN) WALL CLOCK TIME: STEP = 0.34 , TOTAL = 19319.1 SECONDS ( 322.0 MIN) CPU UTILIZATION: STEP = 35.71%, TOTAL = 52.45% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.254564626 -265.254564626 0.000022 8.177E-09 1 0.0000 2 -265.254564633 -0.000000007 0.000009 2.307E-09 1 0.0000 3 -265.254564634 -0.000000001 0.000003 1.444E-09 1 0.0000 4 -265.254564634 0.000000000 0.000002 4.290E-10 1 0.0000 5 -265.254564634 0.000000000 0.000001 1.640E-10 1 0.0000 6 -265.254564634 0.000000000 0.000000 1.278E-10 1 0.0000 7 -265.254564634 0.000000000 0.000000 2.066E-10 1 0.0000 8 -265.254564634 0.000000000 0.000000 7.477E-11 1 0.0000 9 -265.254564634 0.000000000 0.000000 1.646E-11 1 0.0000 10 -265.254564634 0.000000000 0.000000 1.521E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.2545646342 AFTER 10 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 8.40 , TOTAL = 10141.7 SECONDS ( 169.0 MIN) WALL CLOCK TIME: STEP = 20.18 , TOTAL = 19339.3 SECONDS ( 322.3 MIN) CPU UTILIZATION: STEP = 41.63%, TOTAL = 52.44% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.15 , TOTAL = 10141.9 SECONDS ( 169.0 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 19339.6 SECONDS ( 322.3 MIN) CPU UTILIZATION: STEP = 51.79%, TOTAL = 52.44% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.16 , TOTAL = 10142.0 SECONDS ( 169.0 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 19339.9 SECONDS ( 322.3 MIN) CPU UTILIZATION: STEP = 55.53%, TOTAL = 52.44% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.254628779 -265.254628779 0.000022 8.169E-09 1 0.0000 2 -265.254628786 -0.000000007 0.000009 2.308E-09 1 0.0000 3 -265.254628787 -0.000000001 0.000003 1.440E-09 1 0.0000 4 -265.254628787 0.000000000 0.000002 4.198E-10 1 0.0000 5 -265.254628787 0.000000000 0.000001 1.578E-10 1 0.0000 6 -265.254628787 0.000000000 0.000000 1.323E-10 1 0.0000 7 -265.254628787 0.000000000 0.000000 2.008E-10 1 0.0000 8 -265.254628787 0.000000000 0.000000 7.711E-11 1 0.0000 9 -265.254628787 0.000000000 0.000000 1.581E-11 1 0.0000 10 -265.254628787 0.000000000 0.000000 1.643E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.2546287869 AFTER 10 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 10.36 , TOTAL = 10152.4 SECONDS ( 169.2 MIN) WALL CLOCK TIME: STEP = 20.01 , TOTAL = 19359.9 SECONDS ( 322.7 MIN) CPU UTILIZATION: STEP = 51.77%, TOTAL = 52.44% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.09 , TOTAL = 10152.5 SECONDS ( 169.2 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 19360.2 SECONDS ( 322.7 MIN) CPU UTILIZATION: STEP = 31.19%, TOTAL = 52.44% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.11 , TOTAL = 10152.6 SECONDS ( 169.2 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 19360.5 SECONDS ( 322.7 MIN) CPU UTILIZATION: STEP = 38.19%, TOTAL = 52.44% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.254446353 -265.254446353 0.000047 2.116E-08 1 0.0000 2 -265.254446378 -0.000000025 0.000017 5.022E-09 1 0.0000 3 -265.254446382 -0.000000004 0.000004 2.847E-09 1 0.0000 4 -265.254446383 0.000000000 0.000002 8.373E-10 1 0.0000 5 -265.254446383 0.000000000 0.000001 2.226E-10 1 0.0000 6 -265.254446383 0.000000000 0.000000 3.428E-10 1 0.0000 7 -265.254446383 0.000000000 0.000000 4.884E-10 1 0.0000 8 -265.254446383 0.000000000 0.000000 1.937E-10 1 0.0000 9 -265.254446383 0.000000000 0.000000 4.159E-11 1 0.0000 10 -265.254446383 0.000000000 0.000000 1.743E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.2544463826 AFTER 10 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 9.83 , TOTAL = 10162.4 SECONDS ( 169.4 MIN) WALL CLOCK TIME: STEP = 19.71 , TOTAL = 19380.2 SECONDS ( 323.0 MIN) CPU UTILIZATION: STEP = 49.88%, TOTAL = 52.44% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.35 , TOTAL = 10162.8 SECONDS ( 169.4 MIN) WALL CLOCK TIME: STEP = 0.35 , TOTAL = 19380.5 SECONDS ( 323.0 MIN) CPU UTILIZATION: STEP = 100.68%, TOTAL = 52.44% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.29 , TOTAL = 10163.1 SECONDS ( 169.4 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 19380.8 SECONDS ( 323.0 MIN) CPU UTILIZATION: STEP = 101.01%, TOTAL = 52.44% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.254392288 -265.254392288 0.000019 5.567E-09 1 0.0000 2 -265.254392291 -0.000000003 0.000015 5.410E-09 1 0.0000 3 -265.254392292 -0.000000001 0.000003 3.019E-10 1 0.0000 4 -265.254392292 0.000000000 0.000002 1.934E-10 1 0.0000 5 -265.254392292 0.000000000 0.000000 3.270E-11 1 0.0000 6 -265.254392292 0.000000000 0.000000 3.050E-11 1 0.0000 7 -265.254392292 0.000000000 0.000000 5.585E-11 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.2543922923 AFTER 7 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 6.01 , TOTAL = 10169.1 SECONDS ( 169.5 MIN) WALL CLOCK TIME: STEP = 13.69 , TOTAL = 19394.5 SECONDS ( 323.2 MIN) CPU UTILIZATION: STEP = 43.91%, TOTAL = 52.43% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.31 , TOTAL = 10169.4 SECONDS ( 169.5 MIN) WALL CLOCK TIME: STEP = 0.32 , TOTAL = 19394.8 SECONDS ( 323.2 MIN) CPU UTILIZATION: STEP = 96.74%, TOTAL = 52.43% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.34 , TOTAL = 10169.7 SECONDS ( 169.5 MIN) WALL CLOCK TIME: STEP = 0.33 , TOTAL = 19395.1 SECONDS ( 323.3 MIN) CPU UTILIZATION: STEP = 103.64%, TOTAL = 52.43% Norm(a2) = 0.2984657677 Norm(b2) = 0.1262194190 Norm(a1) = 0.2974376788 Norm(b1) = 0.1198871020 Alpha(a2,b2) = 0.9358715333 Alpha(a1,b1) = 0.9187916224 Alpha(a1,a2) = 0.9992332946 Alpha(b1,b2) = 0.9965473098 Alpha(a1,b2) = 0.9333902998 Alpha(a2,b1) = 0.9209097869 Lambda 1 = 1.4549307430 Lambda 2 = 2.1393070821 Lambda sc = 2.3541460404 Lambda = 2.3541460404 DELTA ENERGY IS 0.013720634288 NSERCH=167 ENERGY= -265.3010374 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 HYDROGEN 1.0 -0.0005068 0.0027862 0.0000000 2 OXYGEN 8.0 -0.1316092 -0.0953704 0.0000000 3 CARBON 6.0 0.0304796 -0.0705035 0.0000000 4 CARBON 6.0 0.0925076 0.0609289 0.0000000 5 CARBON 6.0 0.0595472 0.1151171 0.0000000 6 OXYGEN 8.0 -0.0048264 -0.0161375 0.0000000 7 HYDROGEN 1.0 -0.0042242 0.0057999 0.0000000 8 HYDROGEN 1.0 -0.0086712 -0.0004050 0.0000000 9 HYDROGEN 1.0 -0.0326965 -0.0022158 0.0000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 SYM.CRD. 2.1610914 -0.0088728 2 SYM.CRD. -0.1894551 0.0039436 3 SYM.CRD. 0.1474805 -0.0090772 4 SYM.CRD. -0.4820315 -0.2026944 5 SYM.CRD. -3.4339856 0.0126913 6 SYM.CRD. -1.7254688 -0.0139677 7 SYM.CRD. 0.0000000 0.0000000 8 SYM.CRD. 0.0000000 0.0000000 9 SYM.CRD. -0.6162063 0.1303004 10 SYM.CRD. 0.4301165 -0.0061489 11 SYM.CRD. 0.0000000 0.0000000 12 SYM.CRD. -0.5714569 -0.1120323 13 SYM.CRD. -0.0574169 -0.0691904 14 SYM.CRD. 0.4318246 -0.0776916 15 SYM.CRD. -0.2381228 -0.0413361 16 SYM.CRD. -0.1342118 0.0036015 17 SYM.CRD. -0.0041002 -0.0032612 18 SYM.CRD. 0.0000000 0.0000000 19 SYM.CRD. 0.7742696 0.0158765 20 SYM.CRD. 0.0000000 0.0000000 21 SYM.CRD. 0.0000000 0.0000000 MAXIMUM GRADIENT = 0.2026944 RMS GRADIENT = 0.0632428 HESSIAN UPDATED USING THE BFGS FORMULA RADIUS OF STEP TAKEN= 0.11125 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00095344 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000015 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000014 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000015 THE ROOT MEAN SQUARE ERROR IN ITERATION 5 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 6 IS 0.00000007 THE ROOT MEAN SQUARE ERROR IN ITERATION 7 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00210700 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.03031203 TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.33 , TOTAL = 10170.1 SECONDS ( 169.5 MIN) WALL CLOCK TIME: STEP = 0.34 , TOTAL = 19395.5 SECONDS ( 323.3 MIN) CPU UTILIZATION: STEP = 98.09%, TOTAL = 52.44% NSERCH= 168 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -1.5000405131 0.7481887233 0.0000000000 OXYGEN 8.0 0.1718086123 -0.5330450219 0.0000000000 CARBON 6.0 0.9085852152 -1.7084963513 0.0000000000 CARBON 6.0 0.2763234411 -2.9222092544 0.0000000000 CARBON 6.0 -1.2169900348 -1.0971591801 0.0000000000 OXYGEN 8.0 -2.0146868208 -0.0499257350 0.0000000000 HYDROGEN 1.0 1.9628350863 -1.4390045158 0.0000000000 HYDROGEN 1.0 -1.6161644052 -2.0617721588 0.0000000000 HYDROGEN 1.0 0.5182293141 -3.9595252452 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -1.5000405131 0.7481887233 0.0000000000 OXYGEN 8.0 0.1718086123 -0.5330450219 0.0000000000 CARBON 6.0 0.9085852152 -1.7084963513 0.0000000000 CARBON 6.0 0.2763234411 -2.9222092544 0.0000000000 CARBON 6.0 -1.2169900348 -1.0971591801 0.0000000000 OXYGEN 8.0 -2.0146868208 -0.0499257350 0.0000000000 HYDROGEN 1.0 1.9628350863 -1.4390045158 0.0000000000 HYDROGEN 1.0 -1.6161644052 -2.0617721588 0.0000000000 HYDROGEN 1.0 0.5182293141 -3.9595252452 0.0000000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 1 2 3.9803925 2.1063332 2 STRETCH 1 6 1.7945906 0.9496565 3 STRETCH 2 3 2.6215653 1.3872727 4 STRETCH 3 4 2.5861326 1.3685225 5 STRETCH 3 7 2.0563038 1.0881492 6 STRETCH 4 5 4.4562259 2.3581334 7 STRETCH 4 9 2.0128402 1.0651492 8 STRETCH 5 6 2.4877136 1.3164414 9 STRETCH 5 8 1.9727675 1.0439437 10 BEND 1 2 3 2.7845791 159.5446291 11 BEND 1 6 5 1.9179034 109.8877714 12 BEND 2 1 6 1.4896390 85.3500303 13 BEND 2 3 4 2.1014452 120.4039393 14 BEND 2 3 7 1.8804262 107.7404855 15 BEND 3 4 5 1.1660118 66.8075573 16 BEND 3 4 9 2.4322311 139.3565796 17 BEND 4 3 7 2.3013139 131.8555751 18 BEND 4 5 6 3.1067921 178.0060726 19 BEND 4 5 8 1.0781208 61.7717725 20 BEND 5 4 9 2.6849423 153.8358631 21 BEND 6 5 8 2.0982724 120.2221549 22 TORSION 1 2 3 4 0.0000000 0.0000000 23 TORSION 1 6 5 4 0.0000000 0.0000000 24 TORSION 2 1 6 5 0.0000000 0.0000000 25 TORSION 2 3 4 5 0.0000000 0.0000000 26 TORSION 3 2 1 6 0.0000000 0.0000000 27 TORSION 3 4 5 6 0.0000000 0.0000000 28 TORSION 7 3 4 9 0.0000000 0.0000000 29 TORSION 8 5 4 9 0.0000000 0.0000000 30 PLA.BEND 1 2 3 7 0.0000000 0.0000000 31 PLA.BEND 1 6 5 8 0.0000000 0.0000000 32 PLA.BEND 2 3 4 9 0.0000000 0.0000000 33 PLA.BEND 3 4 5 8 0.0000000 0.0000000 34 PLA.BEND 5 4 3 7 0.0000000 0.0000000 35 PLA.BEND 6 5 4 9 0.0000000 0.0000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ HYDROGEN OXYGEN CARBON CARBON 1 HYDROGEN 0.0000000 2.1063332 * 3.4404621 4.0776574 2 OXYGEN 2.1063332 * 0.0000000 1.3872727 * 2.3914492 * 3 CARBON 3.4404621 1.3872727 * 0.0000000 1.3685225 * 4 CARBON 4.0776574 2.3914492 * 1.3685225 * 0.0000000 5 CARBON 1.8669297 * 1.4989952 * 2.2117421 * 2.3581334 * 6 OXYGEN 0.9496565 * 2.2392335 * 3.3610082 3.6740632 7 HYDROGEN 4.0957688 2.0071219 * 1.0881492 * 2.2459336 * 8 HYDROGEN 2.8123593 * 2.3524145 * 2.5493459 * 2.0789089 * 9 HYDROGEN 5.1221074 3.4439474 2.2846244 * 1.0651492 * CARBON OXYGEN HYDROGEN HYDROGEN 1 HYDROGEN 1.8669297 * 0.9496565 * 4.0957688 2.8123593 * 2 OXYGEN 1.4989952 * 2.2392335 * 2.0071219 * 2.3524145 * 3 CARBON 2.2117421 * 3.3610082 1.0881492 * 2.5493459 * 4 CARBON 2.3581334 * 3.6740632 2.2459336 * 2.0789089 * 5 CARBON 0.0000000 1.3164414 * 3.1981473 1.0439437 * 6 OXYGEN 1.3164414 * 0.0000000 4.2131010 2.0509379 * 7 HYDROGEN 3.1981473 4.2131010 0.0000000 3.6327781 8 HYDROGEN 1.0439437 * 2.0509379 * 3.6327781 0.0000000 9 HYDROGEN 3.3472564 4.6583938 2.9051524 * 2.8560643 * HYDROGEN 1 HYDROGEN 5.1221074 2 OXYGEN 3.4439474 3 CARBON 2.2846244 * 4 CARBON 1.0651492 * 5 CARBON 3.3472564 6 OXYGEN 4.6583938 7 HYDROGEN 2.9051524 * 8 HYDROGEN 2.8560643 * 9 HYDROGEN 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.22 , TOTAL = 10170.3 SECONDS ( 169.5 MIN) WALL CLOCK TIME: STEP = 0.21 , TOTAL = 19395.7 SECONDS ( 323.3 MIN) CPU UTILIZATION: STEP = 105.45%, TOTAL = 52.44% CONDITION NUMBER OF OVERLAP MATRIX IS: 2.99563784E+00 ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.49 , TOTAL = 10170.8 SECONDS ( 169.5 MIN) WALL CLOCK TIME: STEP = 0.49 , TOTAL = 19396.2 SECONDS ( 323.3 MIN) CPU UTILIZATION: STEP = 99.82%, TOTAL = 52.44% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.258934953 -265.258934953 0.012711 1.650E-04 1 0.0000 2 -265.259485430 -0.000550477 0.003417 9.355E-05 1 0.0000 3 -265.259586260 -0.000100830 0.001433 2.033E-05 1 0.0000 4 -265.259594960 -0.000008700 0.000522 2.183E-05 1 0.0000 5 -265.259596991 -0.000002031 0.000203 4.041E-06 1 0.0000 6 -265.259597265 -0.000000275 0.000042 4.395E-06 1 0.0000 7 -265.259597313 -0.000000048 0.000022 1.333E-05 1 0.0000 8 -265.259597346 -0.000000033 0.000020 3.508E-06 1 0.0000 9 -265.259597356 -0.000000010 0.000015 1.217E-06 1 0.0000 10 -265.259597360 -0.000000004 0.000007 1.035E-08 1 0.0000 11 -265.259597360 0.000000000 0.000002 5.233E-10 1 0.0000 12 -265.259597360 0.000000000 0.000001 9.454E-11 1 0.0000 13 -265.259597360 0.000000000 0.000000 3.454E-11 1 0.0000 14 -265.259597360 0.000000000 0.000000 6.399E-12 1 0.0000 15 -265.259597360 0.000000000 0.000000 1.405E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.2595973603 AFTER 15 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 14.29 , TOTAL = 10185.1 SECONDS ( 169.8 MIN) WALL CLOCK TIME: STEP = 29.41 , TOTAL = 19425.6 SECONDS ( 323.8 MIN) CPU UTILIZATION: STEP = 48.59%, TOTAL = 52.43% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.16 , TOTAL = 10185.2 SECONDS ( 169.8 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 19425.9 SECONDS ( 323.8 MIN) CPU UTILIZATION: STEP = 55.46%, TOTAL = 52.43% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.15 , TOTAL = 10185.4 SECONDS ( 169.8 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 19426.2 SECONDS ( 323.8 MIN) CPU UTILIZATION: STEP = 51.00%, TOTAL = 52.43% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.259661026 -265.259661026 0.000022 8.218E-09 1 0.0000 2 -265.259661032 -0.000000007 0.000009 2.385E-09 1 0.0000 3 -265.259661033 -0.000000001 0.000002 1.520E-09 1 0.0000 4 -265.259661034 0.000000000 0.000002 4.470E-10 1 0.0000 5 -265.259661034 0.000000000 0.000001 1.682E-10 1 0.0000 6 -265.259661034 0.000000000 0.000000 1.414E-10 1 0.0000 7 -265.259661034 0.000000000 0.000000 2.120E-10 1 0.0000 8 -265.259661034 0.000000000 0.000000 8.038E-11 1 0.0000 9 -265.259661034 0.000000000 0.000000 1.528E-11 1 0.0000 10 -265.259661034 0.000000000 0.000000 1.302E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.2596610336 AFTER 10 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 10.21 , TOTAL = 10195.6 SECONDS ( 169.9 MIN) WALL CLOCK TIME: STEP = 19.51 , TOTAL = 19445.7 SECONDS ( 324.1 MIN) CPU UTILIZATION: STEP = 52.33%, TOTAL = 52.43% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.33 , TOTAL = 10195.9 SECONDS ( 169.9 MIN) WALL CLOCK TIME: STEP = 0.34 , TOTAL = 19446.0 SECONDS ( 324.1 MIN) CPU UTILIZATION: STEP = 97.45%, TOTAL = 52.43% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.30 , TOTAL = 10196.2 SECONDS ( 169.9 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 19446.3 SECONDS ( 324.1 MIN) CPU UTILIZATION: STEP = 104.15%, TOTAL = 52.43% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.259724619 -265.259724619 0.000022 8.214E-09 1 0.0000 2 -265.259724626 -0.000000007 0.000009 2.389E-09 1 0.0000 3 -265.259724627 -0.000000001 0.000002 1.518E-09 1 0.0000 4 -265.259724627 0.000000000 0.000002 4.373E-10 1 0.0000 5 -265.259724627 0.000000000 0.000001 1.619E-10 1 0.0000 6 -265.259724627 0.000000000 0.000000 1.461E-10 1 0.0000 7 -265.259724627 0.000000000 0.000000 2.055E-10 1 0.0000 8 -265.259724627 0.000000000 0.000000 8.288E-11 1 0.0000 9 -265.259724627 0.000000000 0.000000 1.470E-11 1 0.0000 10 -265.259724627 0.000000000 0.000000 1.401E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.2597246270 AFTER 10 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 11.56 , TOTAL = 10207.8 SECONDS ( 170.1 MIN) WALL CLOCK TIME: STEP = 20.51 , TOTAL = 19466.8 SECONDS ( 324.4 MIN) CPU UTILIZATION: STEP = 56.36%, TOTAL = 52.44% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.32 , TOTAL = 10208.1 SECONDS ( 170.1 MIN) WALL CLOCK TIME: STEP = 0.31 , TOTAL = 19467.1 SECONDS ( 324.5 MIN) CPU UTILIZATION: STEP = 102.36%, TOTAL = 52.44% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.32 , TOTAL = 10208.4 SECONDS ( 170.1 MIN) WALL CLOCK TIME: STEP = 0.32 , TOTAL = 19467.4 SECONDS ( 324.5 MIN) CPU UTILIZATION: STEP = 101.57%, TOTAL = 52.44% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.259543484 -265.259543484 0.000046 2.128E-08 1 0.0000 2 -265.259543509 -0.000000025 0.000017 5.184E-09 1 0.0000 3 -265.259543512 -0.000000004 0.000004 3.064E-09 1 0.0000 4 -265.259543513 0.000000000 0.000002 9.026E-10 1 0.0000 5 -265.259543513 0.000000000 0.000001 2.422E-10 1 0.0000 6 -265.259543513 0.000000000 0.000000 3.876E-10 1 0.0000 7 -265.259543513 0.000000000 0.000000 5.350E-10 1 0.0000 8 -265.259543513 0.000000000 0.000000 2.112E-10 1 0.0000 9 -265.259543513 0.000000000 0.000000 3.955E-11 1 0.0000 10 -265.259543513 0.000000000 0.000000 1.434E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.2595435127 AFTER 10 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 8.53 , TOTAL = 10216.9 SECONDS ( 170.3 MIN) WALL CLOCK TIME: STEP = 19.31 , TOTAL = 19486.7 SECONDS ( 324.8 MIN) CPU UTILIZATION: STEP = 44.18%, TOTAL = 52.43% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.10 , TOTAL = 10217.0 SECONDS ( 170.3 MIN) WALL CLOCK TIME: STEP = 0.31 , TOTAL = 19487.1 SECONDS ( 324.8 MIN) CPU UTILIZATION: STEP = 31.88%, TOTAL = 52.43% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.14 , TOTAL = 10217.2 SECONDS ( 170.3 MIN) WALL CLOCK TIME: STEP = 0.35 , TOTAL = 19487.4 SECONDS ( 324.8 MIN) CPU UTILIZATION: STEP = 39.88%, TOTAL = 52.43% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.259489589 -265.259489589 0.000019 5.567E-09 1 0.0000 2 -265.259489592 -0.000000003 0.000015 5.353E-09 1 0.0000 3 -265.259489593 -0.000000001 0.000003 3.011E-10 1 0.0000 4 -265.259489594 0.000000000 0.000002 1.901E-10 1 0.0000 5 -265.259489594 0.000000000 0.000000 3.158E-11 1 0.0000 6 -265.259489594 0.000000000 0.000000 2.864E-11 1 0.0000 7 -265.259489594 0.000000000 0.000000 5.401E-11 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.2594895936 AFTER 7 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 7.08 , TOTAL = 10224.3 SECONDS ( 170.4 MIN) WALL CLOCK TIME: STEP = 14.10 , TOTAL = 19501.5 SECONDS ( 325.0 MIN) CPU UTILIZATION: STEP = 50.22%, TOTAL = 52.43% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.27 , TOTAL = 10224.5 SECONDS ( 170.4 MIN) WALL CLOCK TIME: STEP = 0.26 , TOTAL = 19501.8 SECONDS ( 325.0 MIN) CPU UTILIZATION: STEP = 105.55%, TOTAL = 52.43% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.29 , TOTAL = 10224.8 SECONDS ( 170.4 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 19502.1 SECONDS ( 325.0 MIN) CPU UTILIZATION: STEP = 99.95%, TOTAL = 52.43% Norm(a2) = 0.3015670650 Norm(b2) = 0.1295151317 Norm(a1) = 0.2984657677 Norm(b1) = 0.1262194190 Alpha(a2,b2) = 0.9430706513 Alpha(a1,b1) = 0.9358715333 Alpha(a1,a2) = 0.9994671839 Alpha(b1,b2) = 0.9978305712 Alpha(a1,b2) = 0.9430061410 Alpha(a2,b1) = 0.9340068125 Lambda 1 = 1.4739437546 Lambda 2 = 1.1857372307 Lambda sc = 1.1572212040 Lambda = 1.4739437546 DELTA ENERGY IS 0.013201906167 NSERCH=168 ENERGY= -265.3184887 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 HYDROGEN 1.0 -0.0005438 0.0005371 0.0000000 2 OXYGEN 8.0 -0.0411385 -0.0240478 0.0000000 3 CARBON 6.0 0.0015612 -0.0304209 0.0000000 4 CARBON 6.0 0.0636680 0.0307778 0.0000000 5 CARBON 6.0 0.0164095 0.0200878 0.0000000 6 OXYGEN 8.0 -0.0025378 -0.0004430 0.0000000 7 HYDROGEN 1.0 -0.0005986 0.0042240 0.0000000 8 HYDROGEN 1.0 -0.0043460 0.0032627 0.0000000 9 HYDROGEN 1.0 -0.0324741 -0.0039777 0.0000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 SYM.CRD. 2.1562003 -0.0059936 2 SYM.CRD. -0.1646539 -0.0193045 3 SYM.CRD. 0.1465819 -0.0006675 4 SYM.CRD. -0.4859099 -0.0582127 5 SYM.CRD. -3.4375301 0.0027656 6 SYM.CRD. -1.7501029 0.0030662 7 SYM.CRD. 0.0000000 0.0000000 8 SYM.CRD. 0.0000000 0.0000000 9 SYM.CRD. -0.6183252 0.0420212 10 SYM.CRD. 0.4462105 -0.0074130 11 SYM.CRD. 0.0000000 0.0000000 12 SYM.CRD. -0.5449980 -0.0466051 13 SYM.CRD. -0.0590737 -0.0169382 14 SYM.CRD. 0.4567349 -0.0346103 15 SYM.CRD. -0.2568957 -0.0058608 16 SYM.CRD. -0.1327686 0.0012958 17 SYM.CRD. -0.0190856 0.0165853 18 SYM.CRD. 0.0000000 0.0000000 19 SYM.CRD. 0.7692014 0.0082767 20 SYM.CRD. 0.0000000 0.0000000 21 SYM.CRD. 0.0000000 0.0000000 MAXIMUM GRADIENT = 0.0582127 RMS GRADIENT = 0.0214609 HESSIAN UPDATED USING THE BFGS FORMULA RADIUS OF STEP TAKEN= 0.10731 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00094889 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000017 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000005 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 5 IS 0.00000017 THE ROOT MEAN SQUARE ERROR IN ITERATION 6 IS 0.00000006 THE ROOT MEAN SQUARE ERROR IN ITERATION 7 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 8 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 9 IS 0.00000015 THE ROOT MEAN SQUARE ERROR IN ITERATION 10 IS 0.00000011 THE ROOT MEAN SQUARE ERROR IN ITERATION 11 IS 0.00000015 THE ROOT MEAN SQUARE ERROR IN ITERATION 12 IS 0.00000013 THE ROOT MEAN SQUARE ERROR IN ITERATION 13 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 14 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 15 IS 0.00000007 THE ROOT MEAN SQUARE ERROR IN ITERATION 16 IS 0.00000011 THE ROOT MEAN SQUARE ERROR IN ITERATION 17 IS 0.00000009 THE ROOT MEAN SQUARE ERROR IN ITERATION 18 IS 0.00000009 THE ROOT MEAN SQUARE ERROR IN ITERATION 19 IS 0.00000009 THE ROOT MEAN SQUARE ERROR IN ITERATION 20 IS 0.00000010 THE ROOT MEAN SQUARE ERROR IN ITERATION 21 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 22 IS 0.00000009 THE ROOT MEAN SQUARE ERROR IN ITERATION 23 IS 0.00000009 THE ROOT MEAN SQUARE ERROR IN ITERATION 24 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00225061 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.03223653 TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.96 , TOTAL = 10225.8 SECONDS ( 170.4 MIN) WALL CLOCK TIME: STEP = 0.96 , TOTAL = 19503.0 SECONDS ( 325.1 MIN) CPU UTILIZATION: STEP = 100.30%, TOTAL = 52.43% NSERCH= 169 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -1.5027663162 0.7492589471 0.0000000000 OXYGEN 8.0 0.1754080959 -0.5304551715 0.0000000000 CARBON 6.0 0.9065553757 -1.7086360272 0.0000000000 CARBON 6.0 0.2690827851 -2.9273456864 0.0000000000 CARBON 6.0 -1.2173459848 -1.0959228232 0.0000000000 OXYGEN 8.0 -2.0164058112 -0.0494477673 0.0000000000 HYDROGEN 1.0 1.9610411101 -1.4412618414 0.0000000000 HYDROGEN 1.0 -1.5872860255 -2.0714645432 0.0000000000 HYDROGEN 1.0 0.5786463705 -3.9492336227 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -1.5027663162 0.7492589471 0.0000000000 OXYGEN 8.0 0.1754080959 -0.5304551715 0.0000000000 CARBON 6.0 0.9065553757 -1.7086360272 0.0000000000 CARBON 6.0 0.2690827851 -2.9273456864 0.0000000000 CARBON 6.0 -1.2173459848 -1.0959228232 0.0000000000 OXYGEN 8.0 -2.0164058112 -0.0494477673 0.0000000000 HYDROGEN 1.0 1.9610411101 -1.4412618414 0.0000000000 HYDROGEN 1.0 -1.5872860255 -2.0714645432 0.0000000000 HYDROGEN 1.0 0.5786463705 -3.9492336227 0.0000000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 1 2 3.9881446 2.1104354 2 STRETCH 1 6 1.7945015 0.9496094 3 STRETCH 2 3 2.6203124 1.3866097 4 STRETCH 3 4 2.5990600 1.3753634 5 STRETCH 3 7 2.0557484 1.0878553 6 STRETCH 4 5 4.4573426 2.3587243 7 STRETCH 4 9 2.0177501 1.0677474 8 STRETCH 5 6 2.4881360 1.3166650 9 STRETCH 5 8 1.9716076 1.0433299 10 BEND 1 2 3 2.7776991 159.1504348 11 BEND 1 6 5 1.9179599 109.8910085 12 BEND 2 1 6 1.4908046 85.4168130 13 BEND 2 3 4 2.1042489 120.5645819 14 BEND 2 3 7 1.8778805 107.5946286 15 BEND 3 4 5 1.1637235 66.6764462 16 BEND 3 4 9 2.3655130 135.5339122 17 BEND 4 3 7 2.3010559 131.8407895 18 BEND 4 5 6 3.1119345 178.3007155 19 BEND 4 5 8 1.0442502 59.8311294 20 BEND 5 4 9 2.7539488 157.7896416 21 BEND 6 5 8 2.1270006 121.8681551 22 TORSION 1 2 3 4 0.0000000 0.0000000 23 TORSION 1 6 5 4 0.0000000 0.0000000 24 TORSION 2 1 6 5 0.0000000 0.0000000 25 TORSION 2 3 4 5 0.0000000 0.0000000 26 TORSION 3 2 1 6 0.0000000 0.0000000 27 TORSION 3 4 5 6 0.0000000 0.0000000 28 TORSION 7 3 4 9 0.0000000 0.0000000 29 TORSION 8 5 4 9 0.0000000 0.0000000 30 PLA.BEND 1 2 3 7 0.0000000 0.0000000 31 PLA.BEND 1 6 5 8 0.0000000 0.0000000 32 PLA.BEND 2 3 4 9 0.0000000 0.0000000 33 PLA.BEND 3 4 5 8 0.0000000 0.0000000 34 PLA.BEND 5 4 3 7 0.0000000 0.0000000 35 PLA.BEND 6 5 4 9 0.0000000 0.0000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ HYDROGEN OXYGEN CARBON CARBON 1 HYDROGEN 0.0000000 2.1104354 * 3.4418133 4.0812830 2 OXYGEN 2.1104354 * 0.0000000 1.3866097 * 2.3987203 * 3 CARBON 3.4418133 1.3866097 * 0.0000000 1.3753634 * 4 CARBON 4.0812830 2.3987203 * 1.3753634 * 0.0000000 5 CARBON 1.8671263 * 1.5031692 * 2.2105145 * 2.3587243 * 6 OXYGEN 0.9496094 * 2.2439733 * 3.3610427 3.6750176 7 HYDROGEN 4.0983342 2.0045084 * 1.0878553 * 2.2519254 * 8 HYDROGEN 2.8219895 * 2.3413245 * 2.5200971 * 2.0441716 * 9 HYDROGEN 5.1388823 3.4424769 2.2644650 * 1.0677474 * CARBON OXYGEN HYDROGEN HYDROGEN 1 HYDROGEN 1.8671263 * 0.9496094 * 4.0983342 2.8219895 * 2 OXYGEN 1.5031692 * 2.2439733 * 2.0045084 * 2.3413245 * 3 CARBON 2.2105145 * 3.3610427 1.0878553 * 2.5200971 * 4 CARBON 2.3587243 * 3.6750176 2.2519254 * 2.0441716 * 5 CARBON 0.0000000 1.3166650 * 3.1970930 1.0433299 * 6 OXYGEN 1.3166650 * 0.0000000 4.2139329 2.0670500 * 7 HYDROGEN 3.1970930 4.2139329 0.0000000 3.6038564 8 HYDROGEN 1.0433299 * 2.0670500 * 3.6038564 0.0000000 9 HYDROGEN 3.3714939 4.6842956 2.8637279 * 2.8665798 * HYDROGEN 1 HYDROGEN 5.1388823 2 OXYGEN 3.4424769 3 CARBON 2.2644650 * 4 CARBON 1.0677474 * 5 CARBON 3.3714939 6 OXYGEN 4.6842956 7 HYDROGEN 2.8637279 * 8 HYDROGEN 2.8665798 * 9 HYDROGEN 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.27 , TOTAL = 10226.1 SECONDS ( 170.4 MIN) WALL CLOCK TIME: STEP = 0.27 , TOTAL = 19503.3 SECONDS ( 325.1 MIN) CPU UTILIZATION: STEP = 98.58%, TOTAL = 52.43% CONDITION NUMBER OF OVERLAP MATRIX IS: 2.95696492E+00 ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.68 , TOTAL = 10226.7 SECONDS ( 170.4 MIN) WALL CLOCK TIME: STEP = 0.68 , TOTAL = 19504.0 SECONDS ( 325.1 MIN) CPU UTILIZATION: STEP = 100.61%, TOTAL = 52.43% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.262899836 -265.262899836 0.011818 1.535E-04 1 0.0000 2 -265.263421283 -0.000521448 0.003221 8.291E-05 1 0.0000 3 -265.263516113 -0.000094830 0.001365 1.623E-05 1 0.0000 4 -265.263524324 -0.000008211 0.000480 1.812E-05 1 0.0000 5 -265.263526263 -0.000001939 0.000214 3.298E-06 1 0.0000 6 -265.263526524 -0.000000261 0.000046 2.830E-06 1 0.0000 7 -265.263526565 -0.000000042 0.000020 9.211E-06 1 0.0000 8 -265.263526593 -0.000000027 0.000017 2.785E-06 1 0.0000 9 -265.263526600 -0.000000008 0.000012 1.474E-06 1 0.0000 10 -265.263526604 -0.000000004 0.000006 1.754E-08 1 0.0000 11 -265.263526604 0.000000000 0.000003 4.776E-10 1 0.0000 12 -265.263526604 0.000000000 0.000001 6.819E-11 1 0.0000 13 -265.263526604 0.000000000 0.000000 3.799E-11 1 0.0000 14 -265.263526604 0.000000000 0.000000 6.846E-12 1 0.0000 15 -265.263526604 0.000000000 0.000000 8.851E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.2635266044 AFTER 15 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 16.14 , TOTAL = 10242.9 SECONDS ( 170.7 MIN) WALL CLOCK TIME: STEP = 29.83 , TOTAL = 19533.8 SECONDS ( 325.6 MIN) CPU UTILIZATION: STEP = 54.11%, TOTAL = 52.44% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.10 , TOTAL = 10243.0 SECONDS ( 170.7 MIN) WALL CLOCK TIME: STEP = 0.30 , TOTAL = 19534.1 SECONDS ( 325.6 MIN) CPU UTILIZATION: STEP = 33.40%, TOTAL = 52.44% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.13 , TOTAL = 10243.1 SECONDS ( 170.7 MIN) WALL CLOCK TIME: STEP = 0.36 , TOTAL = 19534.4 SECONDS ( 325.6 MIN) CPU UTILIZATION: STEP = 35.90%, TOTAL = 52.44% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.263589089 -265.263589089 0.000020 7.739E-09 1 0.0000 2 -265.263589094 -0.000000005 0.000009 2.489E-09 1 0.0000 3 -265.263589095 -0.000000001 0.000002 1.590E-09 1 0.0000 4 -265.263589095 0.000000000 0.000002 4.423E-10 1 0.0000 5 -265.263589095 0.000000000 0.000001 1.443E-10 1 0.0000 6 -265.263589095 0.000000000 0.000000 1.848E-10 1 0.0000 7 -265.263589095 0.000000000 0.000000 1.890E-10 1 0.0000 8 -265.263589095 0.000000000 0.000000 1.033E-10 1 0.0000 9 -265.263589095 0.000000000 0.000000 1.097E-11 1 0.0000 10 -265.263589095 0.000000000 0.000000 1.190E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.2635890954 AFTER 10 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 9.57 , TOTAL = 10252.7 SECONDS ( 170.9 MIN) WALL CLOCK TIME: STEP = 21.15 , TOTAL = 19555.6 SECONDS ( 325.9 MIN) CPU UTILIZATION: STEP = 45.25%, TOTAL = 52.43% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.11 , TOTAL = 10252.8 SECONDS ( 170.9 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 19555.9 SECONDS ( 325.9 MIN) CPU UTILIZATION: STEP = 38.24%, TOTAL = 52.43% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.10 , TOTAL = 10252.9 SECONDS ( 170.9 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 19556.2 SECONDS ( 325.9 MIN) CPU UTILIZATION: STEP = 34.95%, TOTAL = 52.43% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.263651499 -265.263651499 0.000020 7.739E-09 1 0.0000 2 -265.263651505 -0.000000005 0.000009 2.497E-09 1 0.0000 3 -265.263651506 -0.000000001 0.000002 1.591E-09 1 0.0000 4 -265.263651506 0.000000000 0.000002 4.321E-10 1 0.0000 5 -265.263651506 0.000000000 0.000001 1.407E-10 1 0.0000 6 -265.263651506 0.000000000 0.000000 1.898E-10 1 0.0000 7 -265.263651506 0.000000000 0.000000 1.839E-10 1 0.0000 8 -265.263651506 0.000000000 0.000000 1.054E-10 1 0.0000 9 -265.263651506 0.000000000 0.000000 1.060E-11 1 0.0000 10 -265.263651506 0.000000000 0.000000 1.232E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.2636515057 AFTER 10 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 9.65 , TOTAL = 10262.5 SECONDS ( 171.0 MIN) WALL CLOCK TIME: STEP = 19.87 , TOTAL = 19576.0 SECONDS ( 326.3 MIN) CPU UTILIZATION: STEP = 48.57%, TOTAL = 52.42% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.31 , TOTAL = 10262.9 SECONDS ( 171.0 MIN) WALL CLOCK TIME: STEP = 0.31 , TOTAL = 19576.3 SECONDS ( 326.3 MIN) CPU UTILIZATION: STEP = 98.88%, TOTAL = 52.42% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.30 , TOTAL = 10263.1 SECONDS ( 171.1 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 19576.6 SECONDS ( 326.3 MIN) CPU UTILIZATION: STEP = 104.13%, TOTAL = 52.43% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.263472754 -265.263472754 0.000044 2.021E-08 1 0.0000 2 -265.263472777 -0.000000022 0.000015 5.237E-09 1 0.0000 3 -265.263472780 -0.000000003 0.000004 3.285E-09 1 0.0000 4 -265.263472780 0.000000000 0.000002 9.665E-10 1 0.0000 5 -265.263472780 0.000000000 0.000001 2.756E-10 1 0.0000 6 -265.263472780 0.000000000 0.000000 4.658E-10 1 0.0000 7 -265.263472780 0.000000000 0.000000 5.845E-10 1 0.0000 8 -265.263472780 0.000000000 0.000000 2.319E-10 1 0.0000 9 -265.263472780 0.000000000 0.000000 3.393E-11 1 0.0000 10 -265.263472780 0.000000000 0.000000 1.018E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.2634727805 AFTER 10 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 10.04 , TOTAL = 10273.2 SECONDS ( 171.2 MIN) WALL CLOCK TIME: STEP = 19.50 , TOTAL = 19596.1 SECONDS ( 326.6 MIN) CPU UTILIZATION: STEP = 51.50%, TOTAL = 52.42% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.34 , TOTAL = 10273.5 SECONDS ( 171.2 MIN) WALL CLOCK TIME: STEP = 0.35 , TOTAL = 19596.5 SECONDS ( 326.6 MIN) CPU UTILIZATION: STEP = 97.51%, TOTAL = 52.43% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.34 , TOTAL = 10273.9 SECONDS ( 171.2 MIN) WALL CLOCK TIME: STEP = 0.33 , TOTAL = 19596.8 SECONDS ( 326.6 MIN) CPU UTILIZATION: STEP = 103.01%, TOTAL = 52.43% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.263418881 -265.263418881 0.000020 5.743E-09 1 0.0000 2 -265.263418884 -0.000000004 0.000016 5.013E-09 1 0.0000 3 -265.263418885 -0.000000001 0.000003 3.821E-10 1 0.0000 4 -265.263418885 0.000000000 0.000002 1.659E-10 1 0.0000 5 -265.263418885 0.000000000 0.000000 3.008E-11 1 0.0000 6 -265.263418885 0.000000000 0.000000 3.507E-11 1 0.0000 7 -265.263418885 0.000000000 0.000000 3.289E-11 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.2634188855 AFTER 7 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 6.62 , TOTAL = 10280.5 SECONDS ( 171.3 MIN) WALL CLOCK TIME: STEP = 14.14 , TOTAL = 19610.9 SECONDS ( 326.8 MIN) CPU UTILIZATION: STEP = 46.82%, TOTAL = 52.42% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.14 , TOTAL = 10280.6 SECONDS ( 171.3 MIN) WALL CLOCK TIME: STEP = 0.28 , TOTAL = 19611.2 SECONDS ( 326.9 MIN) CPU UTILIZATION: STEP = 50.42%, TOTAL = 52.42% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.16 , TOTAL = 10280.8 SECONDS ( 171.3 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 19611.5 SECONDS ( 326.9 MIN) CPU UTILIZATION: STEP = 55.54%, TOTAL = 52.42% Norm(a2) = 0.3004983846 Norm(b2) = 0.1381202165 Norm(a1) = 0.3015670650 Norm(b1) = 0.1295151317 Alpha(a2,b2) = 0.9556432898 Alpha(a1,b1) = 0.9430706513 Alpha(a1,a2) = 0.9991635883 Alpha(b1,b2) = 0.9952783045 Alpha(a1,b2) = 0.9578868143 Alpha(a2,b1) = 0.9419151880 Lambda 1 = 1.5697286539 Lambda 2 = 1.8176789693 Lambda sc = 1.9568660945 Lambda = 1.9568660945 DELTA ENERGY IS 0.011657280669 NSERCH=169 ENERGY= -265.3182615 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 HYDROGEN 1.0 -0.0023880 0.0004683 0.0000000 2 OXYGEN 8.0 -0.0651906 -0.0757868 0.0000000 3 CARBON 6.0 0.0145890 -0.0280873 0.0000000 4 CARBON 6.0 0.0763856 0.0366492 0.0000000 5 CARBON 6.0 0.0229999 0.0534830 0.0000000 6 OXYGEN 8.0 -0.0120197 0.0102724 0.0000000 7 HYDROGEN 1.0 -0.0020609 0.0057998 0.0000000 8 HYDROGEN 1.0 -0.0011363 0.0028776 0.0000000 9 HYDROGEN 1.0 -0.0311790 -0.0056761 0.0000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 SYM.CRD. 2.1510299 -0.0019035 2 SYM.CRD. -0.1386959 -0.0061152 3 SYM.CRD. 0.1438340 0.0125992 4 SYM.CRD. -0.4873850 -0.1166995 5 SYM.CRD. -3.4391057 0.0105961 6 SYM.CRD. -1.7726031 -0.0221394 7 SYM.CRD. 0.0000000 0.0000000 8 SYM.CRD. 0.0000000 0.0000000 9 SYM.CRD. -0.6214829 0.0760099 10 SYM.CRD. 0.4599839 -0.0074615 11 SYM.CRD. 0.0000000 0.0000000 12 SYM.CRD. -0.5185392 -0.0751605 13 SYM.CRD. -0.0608350 -0.0394424 14 SYM.CRD. 0.4807947 -0.0498657 15 SYM.CRD. -0.2707332 -0.0091352 16 SYM.CRD. -0.1319969 0.0183221 17 SYM.CRD. -0.0366068 0.0107291 18 SYM.CRD. 0.0000000 0.0000000 19 SYM.CRD. 0.7642366 0.0158281 20 SYM.CRD. 0.0000000 0.0000000 21 SYM.CRD. 0.0000000 0.0000000 MAXIMUM GRADIENT = 0.1166995 RMS GRADIENT = 0.0382537 HESSIAN UPDATED USING THE BFGS FORMULA RADIUS OF STEP TAKEN= 0.11358 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00095538 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000014 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000011 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000014 THE ROOT MEAN SQUARE ERROR IN ITERATION 5 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 6 IS 0.00000031 THE ROOT MEAN SQUARE ERROR IN ITERATION 7 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 8 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 9 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 10 IS 0.00000010 THE ROOT MEAN SQUARE ERROR IN ITERATION 11 IS 0.00000013 THE ROOT MEAN SQUARE ERROR IN ITERATION 12 IS 0.00000014 THE ROOT MEAN SQUARE ERROR IN ITERATION 13 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00354209 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.04978904 TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.23 , TOTAL = 10281.0 SECONDS ( 171.4 MIN) WALL CLOCK TIME: STEP = 0.47 , TOTAL = 19612.0 SECONDS ( 326.9 MIN) CPU UTILIZATION: STEP = 48.81%, TOTAL = 52.42% NSERCH= 170 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -1.5083545240 0.7504434274 0.0000000000 OXYGEN 8.0 0.1782643363 -0.5274145225 0.0000000000 CARBON 6.0 0.9043576612 -1.7102147176 0.0000000000 CARBON 6.0 0.2614614458 -2.9334431508 0.0000000000 CARBON 6.0 -1.2151501741 -1.0913470335 0.0000000000 OXYGEN 8.0 -2.0192794626 -0.0502779631 0.0000000000 HYDROGEN 1.0 1.9590904956 -1.4448145843 0.0000000000 HYDROGEN 1.0 -1.5464148975 -2.0806878476 0.0000000000 HYDROGEN 1.0 0.6363590413 -3.9358080260 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -1.5083545240 0.7504434274 0.0000000000 OXYGEN 8.0 0.1782643363 -0.5274145225 0.0000000000 CARBON 6.0 0.9043576612 -1.7102147176 0.0000000000 CARBON 6.0 0.2614614458 -2.9334431508 0.0000000000 CARBON 6.0 -1.2151501741 -1.0913470335 0.0000000000 OXYGEN 8.0 -2.0192794626 -0.0502779631 0.0000000000 HYDROGEN 1.0 1.9590904956 -1.4448145843 0.0000000000 HYDROGEN 1.0 -1.5464148975 -2.0806878476 0.0000000000 HYDROGEN 1.0 0.6363590413 -3.9358080260 0.0000000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 1 2 3.9987263 2.1160350 2 STRETCH 1 6 1.7949403 0.9498416 3 STRETCH 2 3 2.6227244 1.3878861 4 STRETCH 3 4 2.6113821 1.3818840 5 STRETCH 3 7 2.0552875 1.0876114 6 STRETCH 4 5 4.4613945 2.3608685 7 STRETCH 4 9 2.0223455 1.0701792 8 STRETCH 5 6 2.4858688 1.3154652 9 STRETCH 5 8 1.9716024 1.0433272 10 BEND 1 2 3 2.7697326 158.6939875 11 BEND 1 6 5 1.9159540 109.7760770 12 BEND 2 1 6 1.4903710 85.3919666 13 BEND 2 3 4 2.1071359 120.7299938 14 BEND 2 3 7 1.8748466 107.4207976 15 BEND 3 4 5 1.1596079 66.4406412 16 BEND 3 4 9 2.2997912 131.7683273 17 BEND 4 3 7 2.3012028 131.8492086 18 BEND 4 5 6 3.1235692 178.9673338 19 BEND 4 5 8 0.9988120 57.2277101 20 BEND 5 4 9 2.8237862 161.7910315 21 BEND 6 5 8 2.1608041 123.8049561 22 TORSION 1 2 3 4 0.0000000 0.0000000 23 TORSION 1 6 5 4 0.0000000 0.0000000 24 TORSION 2 1 6 5 0.0000000 0.0000000 25 TORSION 2 3 4 5 0.0000000 0.0000000 26 TORSION 3 2 1 6 0.0000000 0.0000000 27 TORSION 3 4 5 6 0.0000000 0.0000000 28 TORSION 7 3 4 9 0.0000000 0.0000000 29 TORSION 8 5 4 9 0.0000000 0.0000000 30 PLA.BEND 1 2 3 7 0.0000000 0.0000000 31 PLA.BEND 1 6 5 8 0.0000000 0.0000000 32 PLA.BEND 2 3 4 9 0.0000000 0.0000000 33 PLA.BEND 3 4 5 8 0.0000000 0.0000000 34 PLA.BEND 5 4 3 7 0.0000000 0.0000000 35 PLA.BEND 6 5 4 9 0.0000000 0.0000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ HYDROGEN OXYGEN CARBON CARBON 1 HYDROGEN 0.0000000 2.1160350 * 3.4461600 4.0869633 2 OXYGEN 2.1160350 * 0.0000000 1.3878861 * 2.4074666 * 3 CARBON 3.4461600 1.3878861 * 0.0000000 1.3818840 * 4 CARBON 4.0869633 2.4074666 * 1.3818840 * 0.0000000 5 CARBON 1.8649828 * 1.5032045 * 2.2080106 * 2.3608685 * 6 OXYGEN 0.9498416 * 2.2487459 * 3.3620000 3.6761965 7 HYDROGEN 4.1039411 2.0032385 * 1.0876114 * 2.2578661 * 8 HYDROGEN 2.8313871 * 2.3210292 * 2.4786158 * 1.9989018 * 9 HYDROGEN 5.1537122 3.4390401 2.2416710 * 1.0701792 * CARBON OXYGEN HYDROGEN HYDROGEN 1 HYDROGEN 1.8649828 * 0.9498416 * 4.1039411 2.8313871 * 2 OXYGEN 1.5032045 * 2.2487459 * 2.0032385 * 2.3210292 * 3 CARBON 2.2080106 * 3.3620000 1.0876114 * 2.4786158 * 4 CARBON 2.3608685 * 3.6761965 2.2578661 * 1.9989018 * 5 CARBON 0.0000000 1.3154652 * 3.1938602 1.0433272 * 6 OXYGEN 1.3154652 * 0.0000000 4.2157040 2.0847458 * 7 HYDROGEN 3.1938602 4.2157040 0.0000000 3.5627100 8 HYDROGEN 1.0433272 * 2.0847458 * 3.5627100 0.0000000 9 HYDROGEN 3.3939718 4.7063531 2.8204019 * 2.8646069 * HYDROGEN 1 HYDROGEN 5.1537122 2 OXYGEN 3.4390401 3 CARBON 2.2416710 * 4 CARBON 1.0701792 * 5 CARBON 3.3939718 6 OXYGEN 4.7063531 7 HYDROGEN 2.8204019 * 8 HYDROGEN 2.8646069 * 9 HYDROGEN 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.11 , TOTAL = 10281.1 SECONDS ( 171.4 MIN) WALL CLOCK TIME: STEP = 0.21 , TOTAL = 19612.2 SECONDS ( 326.9 MIN) CPU UTILIZATION: STEP = 52.67%, TOTAL = 52.42% CONDITION NUMBER OF OVERLAP MATRIX IS: 2.92294269E+00 ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.24 , TOTAL = 10281.4 SECONDS ( 171.4 MIN) WALL CLOCK TIME: STEP = 0.49 , TOTAL = 19612.7 SECONDS ( 326.9 MIN) CPU UTILIZATION: STEP = 48.60%, TOTAL = 52.42% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.267304823 -265.267304823 0.011376 1.735E-04 1 0.0000 2 -265.267892930 -0.000588107 0.004044 1.060E-04 1 0.0000 3 -265.268005182 -0.000112253 0.001773 2.733E-05 1 0.0000 4 -265.268015716 -0.000010534 0.000563 3.239E-05 1 0.0000 5 -265.268018216 -0.000002499 0.000193 7.179E-06 1 0.0000 6 -265.268018493 -0.000000278 0.000077 4.618E-06 1 0.0000 7 -265.268018562 -0.000000069 0.000034 1.554E-05 1 0.0000 8 -265.268018607 -0.000000044 0.000022 5.046E-06 1 0.0000 9 -265.268018620 -0.000000013 0.000016 2.006E-06 1 0.0000 10 -265.268018625 -0.000000005 0.000007 1.526E-08 1 0.0000 11 -265.268018626 -0.000000001 0.000003 7.812E-10 1 0.0000 12 -265.268018626 0.000000000 0.000001 9.941E-11 1 0.0000 13 -265.268018626 0.000000000 0.000000 5.013E-11 1 0.0000 14 -265.268018626 0.000000000 0.000000 9.590E-12 1 0.0000 15 -265.268018626 0.000000000 0.000000 1.687E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.2680186256 AFTER 15 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 14.15 , TOTAL = 10295.5 SECONDS ( 171.6 MIN) WALL CLOCK TIME: STEP = 29.33 , TOTAL = 19642.0 SECONDS ( 327.4 MIN) CPU UTILIZATION: STEP = 48.24%, TOTAL = 52.42% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.05 , TOTAL = 10295.6 SECONDS ( 171.6 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 19642.3 SECONDS ( 327.4 MIN) CPU UTILIZATION: STEP = 17.27%, TOTAL = 52.42% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.08 , TOTAL = 10295.6 SECONDS ( 171.6 MIN) WALL CLOCK TIME: STEP = 0.32 , TOTAL = 19642.6 SECONDS ( 327.4 MIN) CPU UTILIZATION: STEP = 24.99%, TOTAL = 52.41% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.268080587 -265.268080587 0.000020 8.565E-09 1 0.0000 2 -265.268080593 -0.000000006 0.000009 2.681E-09 1 0.0000 3 -265.268080594 -0.000000001 0.000002 1.829E-09 1 0.0000 4 -265.268080594 0.000000000 0.000002 5.512E-10 1 0.0000 5 -265.268080594 0.000000000 0.000001 2.121E-10 1 0.0000 6 -265.268080594 0.000000000 0.000000 2.187E-10 1 0.0000 7 -265.268080594 0.000000000 0.000000 2.650E-10 1 0.0000 8 -265.268080594 0.000000000 0.000000 1.051E-10 1 0.0000 9 -265.268080594 0.000000000 0.000000 1.256E-11 1 0.0000 10 -265.268080594 0.000000000 0.000000 1.023E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.2680805945 AFTER 10 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 10.39 , TOTAL = 10306.0 SECONDS ( 171.8 MIN) WALL CLOCK TIME: STEP = 20.33 , TOTAL = 19663.0 SECONDS ( 327.7 MIN) CPU UTILIZATION: STEP = 51.10%, TOTAL = 52.41% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.29 , TOTAL = 10306.3 SECONDS ( 171.8 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 19663.2 SECONDS ( 327.7 MIN) CPU UTILIZATION: STEP = 100.81%, TOTAL = 52.41% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.33 , TOTAL = 10306.7 SECONDS ( 171.8 MIN) WALL CLOCK TIME: STEP = 0.31 , TOTAL = 19663.6 SECONDS ( 327.7 MIN) CPU UTILIZATION: STEP = 105.07%, TOTAL = 52.42% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.268142478 -265.268142478 0.000020 8.570E-09 1 0.0000 2 -265.268142484 -0.000000006 0.000009 2.693E-09 1 0.0000 3 -265.268142485 -0.000000001 0.000002 1.831E-09 1 0.0000 4 -265.268142485 0.000000000 0.000002 5.381E-10 1 0.0000 5 -265.268142485 0.000000000 0.000001 2.035E-10 1 0.0000 6 -265.268142485 0.000000000 0.000000 2.262E-10 1 0.0000 7 -265.268142485 0.000000000 0.000000 2.552E-10 1 0.0000 8 -265.268142485 0.000000000 0.000000 1.089E-10 1 0.0000 9 -265.268142485 0.000000000 0.000000 1.206E-11 1 0.0000 10 -265.268142485 0.000000000 0.000000 1.081E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.2681424851 AFTER 10 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 10.10 , TOTAL = 10316.8 SECONDS ( 171.9 MIN) WALL CLOCK TIME: STEP = 19.58 , TOTAL = 19683.1 SECONDS ( 328.1 MIN) CPU UTILIZATION: STEP = 51.57%, TOTAL = 52.41% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.28 , TOTAL = 10317.0 SECONDS ( 172.0 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 19683.4 SECONDS ( 328.1 MIN) CPU UTILIZATION: STEP = 97.07%, TOTAL = 52.41% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.35 , TOTAL = 10317.4 SECONDS ( 172.0 MIN) WALL CLOCK TIME: STEP = 0.34 , TOTAL = 19683.8 SECONDS ( 328.1 MIN) CPU UTILIZATION: STEP = 104.46%, TOTAL = 52.42% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.267964905 -265.267964905 0.000045 2.216E-08 1 0.0000 2 -265.267964929 -0.000000024 0.000016 5.880E-09 1 0.0000 3 -265.267964932 -0.000000003 0.000004 3.940E-09 1 0.0000 4 -265.267964933 0.000000000 0.000002 1.219E-09 1 0.0000 5 -265.267964933 0.000000000 0.000001 3.599E-10 1 0.0000 6 -265.267964933 0.000000000 0.000000 6.465E-10 1 0.0000 7 -265.267964933 0.000000000 0.000000 7.651E-10 1 0.0000 8 -265.267964933 0.000000000 0.000000 2.916E-10 1 0.0000 9 -265.267964933 0.000000000 0.000000 3.454E-11 1 0.0000 10 -265.267964933 0.000000000 0.000000 8.507E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.2679649328 AFTER 10 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 11.46 , TOTAL = 10328.9 SECONDS ( 172.1 MIN) WALL CLOCK TIME: STEP = 21.02 , TOTAL = 19704.8 SECONDS ( 328.4 MIN) CPU UTILIZATION: STEP = 54.52%, TOTAL = 52.42% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.31 , TOTAL = 10329.2 SECONDS ( 172.2 MIN) WALL CLOCK TIME: STEP = 0.31 , TOTAL = 19705.1 SECONDS ( 328.4 MIN) CPU UTILIZATION: STEP = 101.41%, TOTAL = 52.42% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.29 , TOTAL = 10329.4 SECONDS ( 172.2 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 19705.4 SECONDS ( 328.4 MIN) CPU UTILIZATION: STEP = 101.01%, TOTAL = 52.42% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.267911164 -265.267911164 0.000019 5.596E-09 1 0.0000 2 -265.267911167 -0.000000003 0.000015 5.171E-09 1 0.0000 3 -265.267911169 -0.000000001 0.000003 3.093E-10 1 0.0000 4 -265.267911169 0.000000000 0.000002 1.903E-10 1 0.0000 5 -265.267911169 0.000000000 0.000000 3.116E-11 1 0.0000 6 -265.267911169 0.000000000 0.000000 2.999E-11 1 0.0000 7 -265.267911169 0.000000000 0.000000 5.190E-11 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.2679111688 AFTER 7 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 7.29 , TOTAL = 10336.7 SECONDS ( 172.3 MIN) WALL CLOCK TIME: STEP = 14.02 , TOTAL = 19719.4 SECONDS ( 328.7 MIN) CPU UTILIZATION: STEP = 52.00%, TOTAL = 52.42% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.15 , TOTAL = 10336.9 SECONDS ( 172.3 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 19719.7 SECONDS ( 328.7 MIN) CPU UTILIZATION: STEP = 52.14%, TOTAL = 52.42% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.15 , TOTAL = 10337.0 SECONDS ( 172.3 MIN) WALL CLOCK TIME: STEP = 0.28 , TOTAL = 19720.0 SECONDS ( 328.7 MIN) CPU UTILIZATION: STEP = 52.81%, TOTAL = 52.42% Norm(a2) = 0.3071761143 Norm(b2) = 0.1346197395 Norm(a1) = 0.3004983846 Norm(b1) = 0.1381202165 Alpha(a2,b2) = 0.9589084352 Alpha(a1,b1) = 0.9556432898 Alpha(a1,a2) = 0.9994686184 Alpha(b1,b2) = 0.9969250157 Alpha(a1,b2) = 0.9613893134 Alpha(a2,b1) = 0.9529011210 Lambda 1 = 1.4816306212 Lambda 2 = 0.9074694827 Lambda sc = 1.0308028732 Lambda = 1.0308028732 DELTA ENERGY IS 0.011134471260 NSERCH=170 ENERGY= -265.3336514 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 HYDROGEN 1.0 -0.0007650 -0.0007251 0.0000000 2 OXYGEN 8.0 0.0080531 0.0121867 0.0000000 3 CARBON 6.0 -0.0102691 -0.0095146 0.0000000 4 CARBON 6.0 0.0414957 0.0160715 0.0000000 5 CARBON 6.0 -0.0089514 -0.0326698 0.0000000 6 OXYGEN 8.0 -0.0022224 0.0109244 0.0000000 7 HYDROGEN 1.0 0.0010891 0.0048441 0.0000000 8 HYDROGEN 1.0 0.0005358 0.0059876 0.0000000 9 HYDROGEN 1.0 -0.0289661 -0.0071047 0.0000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 SYM.CRD. 2.1431310 -0.0043536 2 SYM.CRD. -0.1147777 -0.0309939 3 SYM.CRD. 0.1408242 0.0057242 4 SYM.CRD. -0.4916706 0.0181375 5 SYM.CRD. -3.4423676 -0.0022200 6 SYM.CRD. -1.7981156 0.0076822 7 SYM.CRD. 0.0000000 0.0000000 8 SYM.CRD. 0.0000000 0.0000000 9 SYM.CRD. -0.6257414 -0.0049712 10 SYM.CRD. 0.4745311 -0.0059772 11 SYM.CRD. 0.0000000 0.0000000 12 SYM.CRD. -0.4920803 -0.0090467 13 SYM.CRD. -0.0629973 0.0114119 14 SYM.CRD. 0.5065290 -0.0090872 15 SYM.CRD. -0.2889326 0.0123553 16 SYM.CRD. -0.1330217 0.0023476 17 SYM.CRD. -0.0554689 0.0270960 18 SYM.CRD. 0.0000000 0.0000000 19 SYM.CRD. 0.7622459 0.0029810 20 SYM.CRD. 0.0000000 0.0000000 21 SYM.CRD. 0.0000000 0.0000000 MAXIMUM GRADIENT = 0.0309939 RMS GRADIENT = 0.0112580 HESSIAN UPDATED USING THE BFGS FORMULA RADIUS OF STEP TAKEN= 0.10919 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00095798 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000016 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000017 THE ROOT MEAN SQUARE ERROR IN ITERATION 5 IS 0.00000013 THE ROOT MEAN SQUARE ERROR IN ITERATION 6 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 7 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 8 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00324084 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.04521913 TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.14 , TOTAL = 10337.2 SECONDS ( 172.3 MIN) WALL CLOCK TIME: STEP = 0.28 , TOTAL = 19720.3 SECONDS ( 328.7 MIN) CPU UTILIZATION: STEP = 49.43%, TOTAL = 52.42% NSERCH= 171 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -1.5127745151 0.7520934239 0.0000000000 OXYGEN 8.0 0.1809683855 -0.5242197860 0.0000000000 CARBON 6.0 0.8997433996 -1.7104437959 0.0000000000 CARBON 6.0 0.2554933569 -2.9409997983 0.0000000000 CARBON 6.0 -1.2131601824 -1.0879250897 0.0000000000 OXYGEN 8.0 -2.0209650240 -0.0505464472 0.0000000000 HYDROGEN 1.0 1.9552889554 -1.4501035709 0.0000000000 HYDROGEN 1.0 -1.5113115485 -2.0879663175 0.0000000000 HYDROGEN 1.0 0.6956208340 -3.9193734955 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ HYDROGEN 1.0 -1.5127745151 0.7520934239 0.0000000000 OXYGEN 8.0 0.1809683855 -0.5242197860 0.0000000000 CARBON 6.0 0.8997433996 -1.7104437959 0.0000000000 CARBON 6.0 0.2554933569 -2.9409997983 0.0000000000 CARBON 6.0 -1.2131601824 -1.0879250897 0.0000000000 OXYGEN 8.0 -2.0209650240 -0.0505464472 0.0000000000 HYDROGEN 1.0 1.9552889554 -1.4501035709 0.0000000000 HYDROGEN 1.0 -1.5113115485 -2.0879663175 0.0000000000 HYDROGEN 1.0 0.6956208340 -3.9193734955 0.0000000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 1 2 4.0077076 2.1207877 2 STRETCH 1 6 1.7952281 0.9499939 3 STRETCH 2 3 2.6210472 1.3869985 4 STRETCH 3 4 2.6248329 1.3890019 5 STRETCH 3 7 2.0544663 1.0871768 6 STRETCH 4 5 4.4682446 2.3644934 7 STRETCH 4 9 2.0273222 1.0728128 8 STRETCH 5 6 2.4846147 1.3148015 9 STRETCH 5 8 1.9720055 1.0435405 10 BEND 1 2 3 2.7613353 158.2128584 11 BEND 1 6 5 1.9155386 109.7522750 12 BEND 2 1 6 1.4894673 85.3401924 13 BEND 2 3 4 2.1145156 121.1528179 14 BEND 2 3 7 1.8737544 107.3582169 15 BEND 3 4 5 1.1524863 66.0325986 16 BEND 3 4 9 2.2365535 128.1450766 17 BEND 4 3 7 2.2949154 131.4889652 18 BEND 4 5 6 3.1330276 179.5092578 19 BEND 4 5 8 0.9599301 54.9999434 20 BEND 5 4 9 2.8941455 165.8223249 21 BEND 6 5 8 2.1902276 125.4907988 22 TORSION 1 2 3 4 0.0000000 0.0000000 23 TORSION 1 6 5 4 0.0000000 0.0000000 24 TORSION 2 1 6 5 0.0000000 0.0000009 25 TORSION 2 3 4 5 0.0000000 0.0000000 26 TORSION 3 2 1 6 0.0000000 0.0000000 27 TORSION 3 4 5 6 0.0000000 0.0000000 28 TORSION 7 3 4 9 0.0000000 0.0000000 29 TORSION 8 5 4 9 0.0000000 0.0000000 30 PLA.BEND 1 2 3 7 0.0000000 0.0000000 31 PLA.BEND 1 6 5 8 0.0000000 0.0000000 32 PLA.BEND 2 3 4 9 0.0000000 0.0000000 33 PLA.BEND 3 4 5 8 0.0000000 0.0000000 34 PLA.BEND 5 4 3 7 0.0000000 0.0000000 35 PLA.BEND 6 5 4 9 0.0000000 0.0000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ HYDROGEN OXYGEN CARBON CARBON 1 HYDROGEN 0.0000000 2.1207877 * 3.4473660 4.0945951 2 OXYGEN 2.1207877 * 0.0000000 1.3869985 * 2.4179288 * 3 CARBON 3.4473660 1.3869985 * 0.0000000 1.3890019 * 4 CARBON 4.0945951 2.4179288 * 1.3890019 * 0.0000000 5 CARBON 1.8642524 * 1.5037813 * 2.2027009 * 2.3644934 * 6 OXYGEN 0.9499939 * 2.2523049 * 3.3594340 3.6792640 7 HYDROGEN 4.1081791 2.0013681 * 1.0871768 * 2.2609902 * 8 HYDROGEN 2.8400601 * 2.3041516 * 2.4404322 * 1.9619546 * 9 HYDROGEN 5.1671668 3.4339388 2.2183409 * 1.0728128 * CARBON OXYGEN HYDROGEN HYDROGEN 1 HYDROGEN 1.8642524 * 0.9499939 * 4.1081791 2.8400601 * 2 OXYGEN 1.5037813 * 2.2523049 * 2.0013681 * 2.3041516 * 3 CARBON 2.2027009 * 3.3594340 1.0871768 * 2.4404322 * 4 CARBON 2.3644934 * 3.6792640 2.2609902 * 1.9619546 * 5 CARBON 0.0000000 1.3148015 * 3.1890819 1.0435405 * 6 OXYGEN 1.3148015 * 0.0000000 4.2153714 2.1001968 * 7 HYDROGEN 3.1890819 4.2153714 0.0000000 3.5247962 8 HYDROGEN 1.0435405 * 2.1001968 * 3.5247962 0.0000000 9 HYDROGEN 3.4147540 4.7273313 2.7720133 * 2.8678568 * HYDROGEN 1 HYDROGEN 5.1671668 2 OXYGEN 3.4339388 3 CARBON 2.2183409 * 4 CARBON 1.0728128 * 5 CARBON 3.4147540 6 OXYGEN 4.7273313 7 HYDROGEN 2.7720133 * 8 HYDROGEN 2.8678568 * 9 HYDROGEN 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.11 , TOTAL = 10337.3 SECONDS ( 172.3 MIN) WALL CLOCK TIME: STEP = 0.21 , TOTAL = 19720.5 SECONDS ( 328.7 MIN) CPU UTILIZATION: STEP = 52.47%, TOTAL = 52.42% CONDITION NUMBER OF OVERLAP MATRIX IS: 2.89225400E+00 ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.25 , TOTAL = 10337.5 SECONDS ( 172.3 MIN) WALL CLOCK TIME: STEP = 0.49 , TOTAL = 19721.0 SECONDS ( 328.7 MIN) CPU UTILIZATION: STEP = 50.59%, TOTAL = 52.42% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.271055170 -265.271055170 0.010574 1.563E-04 1 0.0000 2 -265.271599376 -0.000544206 0.003810 8.900E-05 1 0.0000 3 -265.271701732 -0.000102356 0.001696 1.991E-05 1 0.0000 4 -265.271711259 -0.000009527 0.000581 2.394E-05 1 0.0000 5 -265.271713619 -0.000002360 0.000163 5.238E-06 1 0.0000 6 -265.271713848 -0.000000229 0.000074 3.118E-06 1 0.0000 7 -265.271713905 -0.000000057 0.000030 9.458E-06 1 0.0000 8 -265.271713937 -0.000000032 0.000020 4.027E-06 1 0.0000 9 -265.271713947 -0.000000010 0.000015 1.940E-06 1 0.0000 10 -265.271713952 -0.000000005 0.000008 4.041E-08 1 0.0000 11 -265.271713953 -0.000000001 0.000003 4.804E-10 1 0.0000 12 -265.271713953 0.000000000 0.000001 8.983E-11 1 0.0000 13 -265.271713953 0.000000000 0.000000 3.745E-11 1 0.0000 14 -265.271713953 0.000000000 0.000000 8.703E-12 1 0.0000 15 -265.271713953 0.000000000 0.000000 1.190E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.2717139529 AFTER 15 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 18.13 , TOTAL = 10355.7 SECONDS ( 172.6 MIN) WALL CLOCK TIME: STEP = 32.38 , TOTAL = 19753.3 SECONDS ( 329.2 MIN) CPU UTILIZATION: STEP = 55.99%, TOTAL = 52.42% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.35 , TOTAL = 10356.0 SECONDS ( 172.6 MIN) WALL CLOCK TIME: STEP = 0.35 , TOTAL = 19753.7 SECONDS ( 329.2 MIN) CPU UTILIZATION: STEP = 100.45%, TOTAL = 52.43% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.31 , TOTAL = 10356.3 SECONDS ( 172.6 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 19754.0 SECONDS ( 329.2 MIN) CPU UTILIZATION: STEP = 105.78%, TOTAL = 52.43% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.271775111 -265.271775111 0.000021 8.863E-09 1 0.0000 2 -265.271775117 -0.000000006 0.000009 2.890E-09 1 0.0000 3 -265.271775118 -0.000000001 0.000002 2.060E-09 1 0.0000 4 -265.271775118 0.000000000 0.000002 6.396E-10 1 0.0000 5 -265.271775118 0.000000000 0.000001 2.535E-10 1 0.0000 6 -265.271775118 0.000000000 0.000000 2.924E-10 1 0.0000 7 -265.271775118 0.000000000 0.000000 3.109E-10 1 0.0000 8 -265.271775118 0.000000000 0.000000 1.243E-10 1 0.0000 9 -265.271775118 0.000000000 0.000000 1.131E-11 1 0.0000 10 -265.271775118 0.000000000 0.000000 1.157E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.2717751179 AFTER 10 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 9.25 , TOTAL = 10365.6 SECONDS ( 172.8 MIN) WALL CLOCK TIME: STEP = 19.27 , TOTAL = 19773.3 SECONDS ( 329.6 MIN) CPU UTILIZATION: STEP = 47.99%, TOTAL = 52.42% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.12 , TOTAL = 10365.7 SECONDS ( 172.8 MIN) WALL CLOCK TIME: STEP = 0.31 , TOTAL = 19773.6 SECONDS ( 329.6 MIN) CPU UTILIZATION: STEP = 38.26%, TOTAL = 52.42% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.10 , TOTAL = 10365.8 SECONDS ( 172.8 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 19773.9 SECONDS ( 329.6 MIN) CPU UTILIZATION: STEP = 34.71%, TOTAL = 52.42% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.271836198 -265.271836198 0.000021 8.872E-09 1 0.0000 2 -265.271836205 -0.000000006 0.000009 2.908E-09 1 0.0000 3 -265.271836206 -0.000000001 0.000002 2.066E-09 1 0.0000 4 -265.271836206 0.000000000 0.000002 6.242E-10 1 0.0000 5 -265.271836206 0.000000000 0.000001 2.437E-10 1 0.0000 6 -265.271836206 0.000000000 0.000000 3.029E-10 1 0.0000 7 -265.271836206 0.000000000 0.000000 2.997E-10 1 0.0000 8 -265.271836206 0.000000000 0.000000 1.287E-10 1 0.0000 9 -265.271836206 0.000000000 0.000000 1.082E-11 1 0.0000 10 -265.271836206 0.000000000 0.000000 1.192E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.2718362057 AFTER 10 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 9.24 , TOTAL = 10375.0 SECONDS ( 172.9 MIN) WALL CLOCK TIME: STEP = 19.24 , TOTAL = 19793.1 SECONDS ( 329.9 MIN) CPU UTILIZATION: STEP = 48.03%, TOTAL = 52.42% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.17 , TOTAL = 10375.2 SECONDS ( 172.9 MIN) WALL CLOCK TIME: STEP = 0.35 , TOTAL = 19793.4 SECONDS ( 329.9 MIN) CPU UTILIZATION: STEP = 49.07%, TOTAL = 52.42% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.19 , TOTAL = 10375.4 SECONDS ( 172.9 MIN) WALL CLOCK TIME: STEP = 0.37 , TOTAL = 19793.8 SECONDS ( 329.9 MIN) CPU UTILIZATION: STEP = 51.90%, TOTAL = 52.42% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.271660326 -265.271660326 0.000048 2.292E-08 1 0.0000 2 -265.271660350 -0.000000024 0.000016 6.403E-09 1 0.0000 3 -265.271660353 -0.000000003 0.000004 4.599E-09 1 0.0000 4 -265.271660354 0.000000000 0.000002 1.483E-09 1 0.0000 5 -265.271660354 0.000000000 0.000001 4.755E-10 1 0.0000 6 -265.271660354 0.000000000 0.000000 9.070E-10 1 0.0000 7 -265.271660354 0.000000000 0.000000 9.594E-10 1 0.0000 8 -265.271660354 0.000000000 0.000000 3.469E-10 1 0.0000 9 -265.271660354 0.000000000 0.000000 3.044E-11 1 0.0000 10 -265.271660354 0.000000000 0.000000 6.633E-13 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.2716603536 AFTER 10 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 9.67 , TOTAL = 10385.1 SECONDS ( 173.1 MIN) WALL CLOCK TIME: STEP = 19.79 , TOTAL = 19813.6 SECONDS ( 330.2 MIN) CPU UTILIZATION: STEP = 48.87%, TOTAL = 52.41% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.15 , TOTAL = 10385.2 SECONDS ( 173.1 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 19813.9 SECONDS ( 330.2 MIN) CPU UTILIZATION: STEP = 51.97%, TOTAL = 52.41% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.19 , TOTAL = 10385.4 SECONDS ( 173.1 MIN) WALL CLOCK TIME: STEP = 0.34 , TOTAL = 19814.2 SECONDS ( 330.2 MIN) CPU UTILIZATION: STEP = 56.03%, TOTAL = 52.41% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -265.271606678 -265.271606678 0.000019 5.609E-09 1 0.0000 2 -265.271606682 -0.000000003 0.000015 5.075E-09 1 0.0000 3 -265.271606683 -0.000000001 0.000004 3.135E-10 1 0.0000 4 -265.271606683 0.000000000 0.000002 1.933E-10 1 0.0000 5 -265.271606683 0.000000000 0.000000 3.194E-11 1 0.0000 6 -265.271606683 0.000000000 0.000000 3.237E-11 1 0.0000 7 -265.271606683 0.000000000 0.000000 5.203E-11 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -265.2716066831 AFTER 7 ITERATIONS ORBITALS WILL NOT BE CANONICALIZED .....DONE WITH MCSCF ITERATIONS..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 6.20 , TOTAL = 10391.6 SECONDS ( 173.2 MIN) WALL CLOCK TIME: STEP = 14.26 , TOTAL = 19828.5 SECONDS ( 330.5 MIN) CPU UTILIZATION: STEP = 43.48%, TOTAL = 52.41% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.32 , TOTAL = 10391.9 SECONDS ( 173.2 MIN) WALL CLOCK TIME: STEP = 0.31 , TOTAL = 19828.8 SECONDS ( 330.5 MIN) CPU UTILIZATION: STEP = 102.12%, TOTAL = 52.41% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 136232 WORDS. USING 1111752 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.29 , TOTAL = 10392.2 SECONDS ( 173.2 MIN) WALL CLOCK TIME: STEP = 0.29 , TOTAL = 19829.1 SECONDS ( 330.5 MIN) CPU UTILIZATION: STEP = 100.68%, TOTAL = 52.41% Norm(a2) = 0.3100577983 Norm(b2) = 0.1365341740 Norm(a1) = 0.3071761143 Norm(b1) = 0.1346197395 Alpha(a2,b2) = 0.9659786137 Alpha(a1,b1) = 0.9589084352 Alpha(a1,a2) = 0.9997323198 Alpha(b1,b2) = 0.9984671731 Alpha(a1,b2) = 0.9679651321 Alpha(a2,b1) = 0.9558043030 Lambda 1 = 1.4802225185 Lambda 2 = 1.2071171213 Lambda sc = 1.2134255741 Lambda = 1.2134255741 DELTA ENERGY IS 0.010186797430 NSERCH=171 ENERGY= -265.3358647 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 HYDROGEN 1.0 -0.0009877 -0.0002303 0.0000000 2 OXYGEN 8.0 -0.0069230 -0.0034237 0.0000000 3 CARBON 6.0 -0.0029583 -0.0150246 0.0000000 4 CARBON 6.0 0.0417598 0.0202647 0.0000000 5 CARBON 6.0 -0.0048005 -0.0157018 0.0000000 6 OXYGEN 8.0 -0.0033536 0.0110659 0.0000000 7 HYDROGEN 1.0 0.0003880 0.0060169 0.0000000 8 HYDROGEN 1.0 0.0031715 0.0051523 0.0000000 9 HYDROGEN 1.0 -0.0262962 -0.0081195 0.0000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 SYM.CRD. 2.1374006 -0.0049448 2 SYM.CRD. -0.0883189 -0.0263124 3 SYM.CRD. 0.1355591 0.0063160 4 SYM.CRD. -0.4944278 -0.0085525 5 SYM.CRD. -3.4453256 -0.0003379 6 SYM.CRD. -1.8216323 -0.0008862 7 SYM.CRD. 0.0000000 0.0000000 8 SYM.CRD. 0.0000000 0.0000000 9 SYM.CRD. -0.6308685 0.0109880 10 SYM.CRD. 0.4874165 -0.0043771 11 SYM.CRD. 0.0000000 0.0000000 12 SYM.CRD. -0.4666633 -0.0186369 13 SYM.CRD. -0.0648040 0.0019839 14 SYM.CRD. 0.5303572 -0.0147022 15 SYM.CRD. -0.3035117 0.0053472 16 SYM.CRD. -0.1333026 0.0056495 17 SYM.CRD. -0.0751312 0.0225766 18 SYM.CRD. 0.0000000 0.0000000 19 SYM.CRD. 0.7625207 0.0048560 20 SYM.CRD. 0.0000000 0.0000000 21 SYM.CRD. 0.0000000 0.0000000 MAXIMUM GRADIENT = 0.0263124 RMS GRADIENT = 0.0100755 HESSIAN UPDATED USING THE BFGS FORMULA RADIUS OF STEP TAKEN= 0.10612 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.01158348 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00579242 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00506837 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00475171 THE ROOT MEAN SQUARE ERROR IN ITERATION 5 IS 0.00471447 THE ROOT MEAN SQUARE ERROR IN ITERATION 6 IS 0.00532620 Severe error: singular angular variable! ADDRESS 0x09374EEE HAS INITIATED PROGRAM ABORT BECAUSE OF FATAL ERROR(S) TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 1.47 , TOTAL = 10393.7 SECONDS ( 173.2 MIN) WALL CLOCK TIME: STEP = 1.47 , TOTAL = 19830.6 SECONDS ( 330.5 MIN) CPU UTILIZATION: STEP = 100.27%, TOTAL = 52.41% 1111806 WORDS OF DYNAMIC MEMORY USED 4046211 BYTES OF HEAP MEMORY USED, 353752 BYTES REMAIN IN USE EXECUTION OF FIREFLY TERMINATED ABNORMALLY AT 17:56:32 10-APR-2015