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