EXECUTION OF FIREFLY BEGUN 0:58:36 9-JAN-2015 ECHO OF THE FIRST FEW INPUT CARDS - INPUT CARD> INPUT CARD> $BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1 NPFUNC=1 DIFFSP=.TRUE. DIFFS=.TRUE. $END INPUT CARD> $CONTRL SCFTYP=ROHF RUNTYP=OPTIMIZE maxit=99 ICHARG=-1 MULT=2 DFTTYP=B3LYP $END INPUT CARD> $CONTRL INTTYP=HONDO, ICUT=11, ITOL=30 $END INPUT CARD> $SCF FDIFF=.FALSE. DIIS=.T. SOSCF=.F. $END INPUT CARD> $STATPT OPTTOL=0.00001 NSTEP=100 HSSEND=.TRUE. $END INPUT CARD> INPUT CARD> $DATA INPUT CARD>2-nitropropane radical-anion RO-B3LYP, starting geometry of 2-NP radical-anion o INPUT CARD>C1 INPUT CARD>C 6.0 -2.6786303717 2.3505291376 0.1325684085 INPUT CARD>C 6.0 -1.1958591697 2.5650560745 0.4025922913 INPUT CARD>H 1.0 -2.9445861812 1.3480369535 0.4434462286 INPUT CARD>H 1.0 -2.9046972938 2.4598044613 -0.9208352394 INPUT CARD>H 1.0 -3.2854523854 3.0476051673 0.7033606188 INPUT CARD>C 6.0 -0.2850412131 1.6504986635 -0.4045813106 INPUT CARD>H 1.0 -0.4760737766 0.6261101446 -0.1104597023 INPUT CARD>H 1.0 0.7610774302 1.8641881299 -0.2047728413 INPUT CARD>H 1.0 -0.4730594411 1.7485898341 -1.4665258001 INPUT CARD>N 7.0 -0.8516627017 3.9961915045 0.0714088297 INPUT CARD>H 1.0 -0.9825288896 2.4856672399 1.4567052256 INPUT CARD>O 8.0 -0.4496696833 4.6933585387 0.9554829997 INPUT CARD>O 8.0 -0.9980193174 4.3618482435 -1.0583900351 INPUT CARD> $END 20000000 WORDS OF MEMORY AVAILABLE This job is executing on 1 unique host(s) Minimum number of processes per host is: 1 Maximum number of processes per host is: 1 On master's host, detected 4 CPU core(s) in aggregate Warning: HTT is enabled, bitmask of physically unique cores is 0x0000000A 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. BASIS OPTIONS ------------- GBASIS=N31 IGAUSS= 6 POLAR=POPLE NDFUNC= 1 NFFUNC= 0 DIFFSP= T NPFUNC= 1 DIFFS= T RUN TITLE --------- 2-nitropropane radical-anion RO-B3LYP, starting geometry of 2-NP radical-anion o THE POINT GROUP OF THE MOLECULE IS C1 THE ORDER OF THE PRINCIPAL AXIS IS 0 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z C 6.0 -5.0618774249 4.4418559962 0.2505179667 C 6.0 -2.2598461506 4.8472531239 0.7607891153 H 1.0 -5.5644610297 2.5474204634 0.8379918623 H 1.0 -5.4890819626 4.6483564152 -1.7401262823 H 1.0 -6.2086047541 5.7591386850 1.3291588401 C 6.0 -0.5386497880 3.1189902171 -0.7645478168 H 1.0 -0.8996489877 1.1831766114 -0.2087385700 H 1.0 1.4382277985 3.5228047551 -0.3869645598 H 1.0 -0.8939527196 3.3043556514 -2.7713319161 N 7.0 -1.6094091402 7.5517069380 0.1349431212 H 1.0 -1.8567103764 4.6972299801 2.7527737213 O 8.0 -0.8497524864 8.8691616003 1.8056010554 O 8.0 -1.8859830403 8.2426979802 -2.0000671545 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5223486 * 1.0827595 * 1.0829158 * 2 C 1.5223486 * 0.0000000 2.1309272 * 2.1639469 * 3 H 1.0827595 * 2.1309272 * 0.0000000 1.7603642 * 4 H 1.0829158 * 2.1639469 * 1.7603642 * 0.0000000 5 H 1.0862558 * 2.1655750 * 1.7527913 * 1.7687556 * 6 C 2.5510471 * 1.5223448 * 2.8078129 * 2.7899986 * 7 H 2.8078353 * 2.1309211 * 2.6308827 * 3.1491833 8 H 3.4902602 2.1655736 * 3.7971756 3.7822491 9 H 2.7899778 * 2.1639452 * 3.1491078 2.5916148 * 10 N 2.4596252 * 1.5087420 * 3.3958008 2.7495426 * 11 H 2.1560058 * 1.0784092 * 2.4840623 * 3.0574661 12 O 3.3368104 2.3221021 * 4.2045174 3.8126755 13 O 2.8789304 * 2.3242358 * 3.8894335 2.6966855 * H C H H 1 C 1.0862558 * 2.5510471 * 2.8078353 * 3.4902602 2 C 2.1655750 * 1.5223448 * 2.1309211 * 2.1655736 * 3 H 1.7527913 * 2.8078129 * 2.6308827 * 3.7971756 4 H 1.7687556 * 2.7899986 * 3.1491833 3.7822491 5 H 0.0000000 3.4902592 3.7971766 4.3127237 6 C 3.4902592 0.0000000 1.0827617 * 1.0862554 * 7 H 3.7971766 1.0827617 * 0.0000000 1.7527907 * 8 H 4.3127237 1.0862554 * 1.7527907 * 0.0000000 9 H 3.7822483 1.0829122 * 1.7603650 * 1.7687502 * 10 N 2.6874730 * 2.4596547 * 3.3958197 2.6874980 * 11 H 2.4873196 * 2.1560109 * 2.4840401 * 2.4873497 * 12 O 3.2884241 3.3370457 4.2046927 3.2888155 13 O 3.1722784 2.8787532 * 3.8893108 3.1719694 H N H O 1 C 2.7899778 * 2.4596252 * 2.1560058 * 3.3368104 2 C 2.1639452 * 1.5087420 * 1.0784092 * 2.3221021 * 3 H 3.1491078 3.3958008 2.4840623 * 4.2045174 4 H 2.5916148 * 2.7495426 * 3.0574661 3.8126755 5 H 3.7822483 2.6874730 * 2.4873196 * 3.2884241 6 C 1.0829122 * 2.4596547 * 2.1560109 * 3.3370457 7 H 1.7603650 * 3.3958197 2.4840401 * 4.2046927 8 H 1.7687502 * 2.6874980 * 2.4873497 * 3.2888155 9 H 0.0000000 2.7495994 * 3.0574698 3.8129171 10 N 2.7495994 * 0.0000000 2.0537419 * 1.1955030 * 11 H 3.0574698 2.0537419 * 0.0000000 2.3257394 * 12 O 3.8129171 1.1955030 * 2.3257394 * 0.0000000 13 O 2.6965306 * 1.1964826 * 3.1378335 2.1133554 * O 1 C 2.8789304 * 2 C 2.3242358 * 3 H 3.8894335 4 H 2.6966855 * 5 H 3.1722784 6 C 2.8787532 * 7 H 3.8893108 8 H 3.1719694 9 H 2.6965306 * 10 N 1.1964826 * 11 H 3.1378335 12 O 2.1133554 * 13 O 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 C 1 S 1 3047.524880 0.536345 ( 0.001835) 1 S 2 457.369518 0.989452 ( 0.014037) 1 S 3 103.948685 1.597283 ( 0.068843) 1 S 4 29.210155 2.079187 ( 0.232184) 1 S 5 9.286663 1.774174 ( 0.467941) 1 S 6 3.163927 0.612580 ( 0.362312) 2 L 7 7.868272 -0.399556 ( -0.119332) 1.296082 ( 0.068999) 2 L 8 1.881289 -0.184155 ( -0.160854) 0.993754 ( 0.316424) 2 L 9 0.544249 0.516390 ( 1.143456) 0.495953 ( 0.744308) 3 L 10 0.168714 0.187618 ( 1.000000) 0.154128 ( 1.000000) 4 L 11 0.043800 0.068236 ( 1.000000) 0.028562 ( 1.000000) 5 D 12 0.800000 1.113825 ( 1.000000) C 6 S 13 3047.524880 0.536345 ( 0.001835) 6 S 14 457.369518 0.989452 ( 0.014037) 6 S 15 103.948685 1.597283 ( 0.068843) 6 S 16 29.210155 2.079187 ( 0.232184) 6 S 17 9.286663 1.774174 ( 0.467941) 6 S 18 3.163927 0.612580 ( 0.362312) 7 L 19 7.868272 -0.399556 ( -0.119332) 1.296082 ( 0.068999) 7 L 20 1.881289 -0.184155 ( -0.160854) 0.993754 ( 0.316424) 7 L 21 0.544249 0.516390 ( 1.143456) 0.495953 ( 0.744308) 8 L 22 0.168714 0.187618 ( 1.000000) 0.154128 ( 1.000000) 9 L 23 0.043800 0.068236 ( 1.000000) 0.028562 ( 1.000000) 10 D 24 0.800000 1.113825 ( 1.000000) H 11 S 25 18.731137 0.214935 ( 0.033495) 11 S 26 2.825394 0.364571 ( 0.234727) 11 S 27 0.640122 0.415051 ( 0.813757) 12 S 28 0.161278 0.181381 ( 1.000000) 13 S 29 0.036000 0.058903 ( 1.000000) 14 P 30 1.100000 1.605761 ( 1.000000) H 15 S 31 18.731137 0.214935 ( 0.033495) 15 S 32 2.825394 0.364571 ( 0.234727) 15 S 33 0.640122 0.415051 ( 0.813757) 16 S 34 0.161278 0.181381 ( 1.000000) 17 S 35 0.036000 0.058903 ( 1.000000) 18 P 36 1.100000 1.605761 ( 1.000000) H 19 S 37 18.731137 0.214935 ( 0.033495) 19 S 38 2.825394 0.364571 ( 0.234727) 19 S 39 0.640122 0.415051 ( 0.813757) 20 S 40 0.161278 0.181381 ( 1.000000) 21 S 41 0.036000 0.058903 ( 1.000000) 22 P 42 1.100000 1.605761 ( 1.000000) C 23 S 43 3047.524880 0.536345 ( 0.001835) 23 S 44 457.369518 0.989452 ( 0.014037) 23 S 45 103.948685 1.597283 ( 0.068843) 23 S 46 29.210155 2.079187 ( 0.232184) 23 S 47 9.286663 1.774174 ( 0.467941) 23 S 48 3.163927 0.612580 ( 0.362312) 24 L 49 7.868272 -0.399556 ( -0.119332) 1.296082 ( 0.068999) 24 L 50 1.881289 -0.184155 ( -0.160854) 0.993754 ( 0.316424) 24 L 51 0.544249 0.516390 ( 1.143456) 0.495953 ( 0.744308) 25 L 52 0.168714 0.187618 ( 1.000000) 0.154128 ( 1.000000) 26 L 53 0.043800 0.068236 ( 1.000000) 0.028562 ( 1.000000) 27 D 54 0.800000 1.113825 ( 1.000000) H 28 S 55 18.731137 0.214935 ( 0.033495) 28 S 56 2.825394 0.364571 ( 0.234727) 28 S 57 0.640122 0.415051 ( 0.813757) 29 S 58 0.161278 0.181381 ( 1.000000) 30 S 59 0.036000 0.058903 ( 1.000000) 31 P 60 1.100000 1.605761 ( 1.000000) H 32 S 61 18.731137 0.214935 ( 0.033495) 32 S 62 2.825394 0.364571 ( 0.234727) 32 S 63 0.640122 0.415051 ( 0.813757) 33 S 64 0.161278 0.181381 ( 1.000000) 34 S 65 0.036000 0.058903 ( 1.000000) 35 P 66 1.100000 1.605761 ( 1.000000) H 36 S 67 18.731137 0.214935 ( 0.033495) 36 S 68 2.825394 0.364571 ( 0.234727) 36 S 69 0.640122 0.415051 ( 0.813757) 37 S 70 0.161278 0.181381 ( 1.000000) 38 S 71 0.036000 0.058903 ( 1.000000) 39 P 72 1.100000 1.605761 ( 1.000000) N 40 S 73 4173.511460 0.678998 ( 0.001835) 40 S 74 627.457911 1.250431 ( 0.013995) 40 S 75 142.902093 2.020356 ( 0.068587) 40 S 76 40.234329 2.644212 ( 0.232241) 40 S 77 12.820213 2.265005 ( 0.469070) 40 S 78 4.390437 0.779188 ( 0.360455) 41 L 79 11.626362 -0.515875 ( -0.114961) 2.068052 ( 0.067580) 41 L 80 2.716280 -0.255023 ( -0.169117) 1.610011 ( 0.323907) 41 L 81 0.772218 0.672735 ( 1.145852) 0.764490 ( 0.740895) 42 L 82 0.212031 0.222695 ( 1.000000) 0.205088 ( 1.000000) 43 L 83 0.063900 0.090581 ( 1.000000) 0.045795 ( 1.000000) 44 D 84 0.800000 1.113825 ( 1.000000) H 45 S 85 18.731137 0.214935 ( 0.033495) 45 S 86 2.825394 0.364571 ( 0.234727) 45 S 87 0.640122 0.415051 ( 0.813757) 46 S 88 0.161278 0.181381 ( 1.000000) 47 S 89 0.036000 0.058903 ( 1.000000) 48 P 90 1.100000 1.605761 ( 1.000000) O 49 S 91 5484.671660 0.831724 ( 0.001831) 49 S 92 825.234946 1.530816 ( 0.013950) 49 S 93 188.046958 2.477149 ( 0.068445) 49 S 94 52.964500 3.256281 ( 0.232714) 49 S 95 16.897570 2.792893 ( 0.470193) 49 S 96 5.799635 0.954938 ( 0.358521) 50 L 97 15.539616 -0.617934 ( -0.110778) 3.116944 ( 0.070874) 50 L 98 3.599934 -0.275721 ( -0.148026) 2.401438 ( 0.339753) 50 L 99 1.013762 0.814208 ( 1.130767) 1.054360 ( 0.727159) 51 L 100 0.270006 0.266956 ( 1.000000) 0.277432 ( 1.000000) 52 L 101 0.084500 0.111700 ( 1.000000) 0.064940 ( 1.000000) 53 D 102 0.800000 1.113825 ( 1.000000) O 54 S 103 5484.671660 0.831724 ( 0.001831) 54 S 104 825.234946 1.530816 ( 0.013950) 54 S 105 188.046958 2.477149 ( 0.068445) 54 S 106 52.964500 3.256281 ( 0.232714) 54 S 107 16.897570 2.792893 ( 0.470193) 54 S 108 5.799635 0.954938 ( 0.358521) 55 L 109 15.539616 -0.617934 ( -0.110778) 3.116944 ( 0.070874) 55 L 110 3.599934 -0.275721 ( -0.148026) 2.401438 ( 0.339753) 55 L 111 1.013762 0.814208 ( 1.130767) 1.054360 ( 0.727159) 56 L 112 0.270006 0.266956 ( 1.000000) 0.277432 ( 1.000000) 57 L 113 0.084500 0.111700 ( 1.000000) 0.064940 ( 1.000000) 58 D 114 0.800000 1.113825 ( 1.000000) TOTAL NUMBER OF SHELLS = 58 TOTAL NUMBER OF BASIS FUNCTIONS = 156 NUMBER OF ELECTRONS = 49 CHARGE OF MOLECULE = -1 STATE MULTIPLICITY = 2 NUMBER OF OCCUPIED ORBITALS (ALPHA) = 25 NUMBER OF OCCUPIED ORBITALS (BETA ) = 24 TOTAL NUMBER OF ATOMS = 13 THE NUCLEAR REPULSION ENERGY IS 256.1088819904 $CONTRL OPTIONS --------------- SCFTYP=ROHF RUNTYP=OPTIMIZE EXETYP=RUN MPLEVL= 0 LOCAL =NONE UNITS =ANGS MULT = 2 ICHARG= -1 MAXIT = 99 NPRINT= 7 IREST = 0 COORD =UNIQUE ECP =NONE NORMF = 0 NORMP = 0 ITOL = 30 ICUT = 11 NZVAR = 0 NOSYM = 0 INTTYP=HONDO GEOM =INPUT PLTORB= F MOLPLT= F RPAC = F AIMPAC= 0 FRIEND= CITYP =NONE DFTTYP=B3LYP $SYSTEM OPTIONS --------------- KDIAG = 0 MEMORY= 20000000 TIMLIM= 172800.0 SEC. COREFL= F PTIME = F XDR = F BALTYP=LOOP CBASE = 00401000 FBASE = 5BE01030 ---------------- PROPERTIES INPUT ---------------- MOMENTS FIELD POTENTIAL DENSITY IEMOM = 1 IEFLD = 0 IEPOT = 0 IEDEN = 0 WHERE =ORIGIN WHERE =NUCLEI WHERE =NUCLEI WHERE =NUCLEI OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH IEMINT= 0 IEFINT= 0 IEDINT= 0 MORB = 0 ---------------- ------------------------------------ DFT CODE OPTIONS PROGRAM WRITTEN BY ALEX A. GRANOVSKY ---------------- ------------------------------------ NRAD = 63 LMAX = 29 ( 302 POINTS PER SHELL) ANGPRN = T RADPRN = T KAP = 5.000 LMIN = 7 ( 26 POINTS PER SHELL) CUTOFF = 1.0E-10 CUTAO = 1.0E-10 CUTWGT = 1.0E-20 CUTORB = 1.0E-15 CUTGG1 = 1.0E-13 CUTGG2 = 1.0E-13 CUTGG3 = 1.0E-13 CUTGG4 = 1.0E-30 B3LYP = NWCHEM O3LYP = DEFAULT HFX = 2.0000000000000000000E-01 CPT2 = 0.0000000000000000000E+00 SCS(S) = 1.0000000000000000000E+00 SCS(T) = 1.0000000000000000000E+00 EXTRAPOLATION IN EFFECT DAMPING IN EFFECT LEVEL SHIFTING IN EFFECT DIIS IN EFFECT ---------------------- 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-09 MPTRAN = 0 DIRTRF = F AOINTS =DUP IREST = 0 ------------------------------------------ THE POINT GROUP IS C1 , NAXIS= 0, ORDER= 1 ------------------------------------------ DIMENSIONS OF THE SYMMETRY SUBSPACES ARE A = 156 ..... DONE SETTING UP THE RUN ..... CPU TIME: STEP = 0.00 , TOTAL = 0.3 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.03 , TOTAL = 0.0 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 754.54% ----------------------------- STATIONARY POINT LOCATION RUN ----------------------------- OBTAINING INITIAL HESSIAN, HESS=GUESS REUSE= F DIAGONAL GUESS HESSIAN IN CARTESIAN COORDS IS H(I,I)= 0.3333 PARAMETERS CONTROLLING GEOMETRY SEARCH ARE METHOD =GDIIS UPHESS =BFGS NNEG = 0 NFRZ = 0 NSTEP = 100 IFOLOW = 1 HESS =GUESS RESTAR = F IHREP = 0 HSSEND = T NPRT = 0 NPUN = 0 OPTTOL = 1.000E-05 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 ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -2.6786303717 2.3505291376 0.1325684085 C 6.0 -1.1958591697 2.5650560745 0.4025922913 H 1.0 -2.9445861812 1.3480369535 0.4434462286 H 1.0 -2.9046972938 2.4598044613 -0.9208352394 H 1.0 -3.2854523854 3.0476051673 0.7033606188 C 6.0 -0.2850412131 1.6504986635 -0.4045813106 H 1.0 -0.4760737766 0.6261101446 -0.1104597023 H 1.0 0.7610774302 1.8641881299 -0.2047728413 H 1.0 -0.4730594411 1.7485898341 -1.4665258001 N 7.0 -0.8516627017 3.9961915045 0.0714088297 H 1.0 -0.9825288896 2.4856672399 1.4567052256 O 8.0 -0.4496696833 4.6933585387 0.9554829997 O 8.0 -0.9980193174 4.3618482435 -1.0583900351 ******************** 1 ELECTRON INTEGRALS ******************** ...... END OF ONE-ELECTRON INTEGRALS ...... CPU TIME: STEP = 0.02 , TOTAL = 0.3 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.02 , TOTAL = 0.1 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 79.27%, TOTAL = 502.65% ------------- GUESS OPTIONS ------------- GUESS =HUCKEL NORB = 0 NORDER= 0 MIX = F PRTMO = F SYMDEN= F TOLZ = 0.0E+00 TOLE = 0.0E+00 INITIAL GUESS ORBITALS GENERATED BY HUCKEL ROUTINE. HUCKEL GUESS REQUIRES 165162 WORDS. CONDITION NUMBER OF OVERLAP MATRIX IS: 5.52347267E+00 * * * WARNING * * * ------------------------------------------------------------------------------ THE OVERLAP MATRIX HAS 1 EIGENVALUES BELOW 1.5E-04. THE SMALLEST OF THESE IS 4.34786E-05. THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS. TO OBTAIN SCF CONVERGENCE MAY REQUIRE MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF). EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE. EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN $SCF. THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE: 0.9200 - O 13 XY, SHELL 58, AO 154 0.8006 - H 9 Y, SHELL 39, AO 92 0.7956 - H 4 Y, SHELL 18, AO 49 0.7914 - H 8 Z, SHELL 35, AO 87 0.7896 - H 9 X, SHELL 39, AO 91 0.7865 - H 7 X, SHELL 31, AO 79 0.7850 - H 8 Y, SHELL 35, AO 86 0.7815 - H 11 Y, SHELL 48, AO 117 0.7809 - H 4 X, SHELL 18, AO 48 0.7716 - H 3 X, SHELL 14, AO 42 0.7600 - H 7 Z, SHELL 31, AO 81 0.7530 - H 11 X, SHELL 48, AO 116 0.7503 - H 3 Z, SHELL 14, AO 44 0.7220 - C 6 S, SHELL 23, AO 57 0.7219 - C 1 S, SHELL 1, AO 1 0.7201 - O 12 XY, SHELL 53, AO 135 0.7035 - N 10 S, SHELL 40, AO 94 0.6852 - C 2 S, SHELL 6, AO 20 0.6827 - C 2 XY, SHELL 10, AO 36 0.6691 - O 13 XZ, SHELL 58, AO 155 0.6650 - C 2 XZ, SHELL 10, AO 37 0.6649 - O 13 X, SHELL 55, AO 140 0.6549 - H 5 Z, SHELL 22, AO 56 0.6538 - O 12 S, SHELL 49, AO 119 0.6524 - C 6 XZ, SHELL 27, AO 74 0.6499 - O 12 XZ, SHELL 53, AO 136 0.6499 - O 12 X, SHELL 50, AO 121 0.6466 - O 13 S, SHELL 54, AO 138 0.6424 - C 2 YZ, SHELL 10, AO 38 0.6389 - C 6 YZ, SHELL 27, AO 75 0.6378 - H 5 X, SHELL 22, AO 54 0.6377 - C 6 XY, SHELL 27, AO 73 0.6358 - O 13 Y, SHELL 55, AO 141 0.6348 - N 10 XY, SHELL 44, AO 110 0.6226 - C 1 XZ, SHELL 5, AO 18 0.6038 - O 12 Y, SHELL 50, AO 122 0.6002 - H 5 Y, SHELL 22, AO 55 0.5912 - C 1 XY, SHELL 5, AO 17 0.5860 - O 12 Z, SHELL 50, AO 123 0.5820 - N 10 X, SHELL 41, AO 96 0.5806 - C 1 YZ, SHELL 5, AO 19 0.5442 - O 13 Z, SHELL 55, AO 142 0.5260 - O 13 YZ, SHELL 58, AO 156 0.5179 - N 10 XZ, SHELL 44, AO 111 0.4795 - O 12 YZ, SHELL 53, AO 137 0.4753 - C 2 X, SHELL 7, AO 22 0.4633 - H 3 Y, SHELL 14, AO 43 0.4620 - N 10 Y, SHELL 41, AO 97 0.4546 - H 7 Y, SHELL 31, AO 80 0.4506 - C 1 X, SHELL 2, AO 3 0.4498 - H 8 X, SHELL 35, AO 85 0.4450 - C 2 Y, SHELL 7, AO 23 0.4441 - H 4 Z, SHELL 18, AO 50 0.4398 - H 9 Z, SHELL 39, AO 93 0.4255 - H 11 Z, SHELL 48, AO 118 0.4121 - C 6 Z, SHELL 24, AO 61 0.4109 - C 6 X, SHELL 24, AO 59 0.4087 - C 6 Y, SHELL 24, AO 60 0.3959 - C 1 Z, SHELL 2, AO 5 0.3914 - C 2 Z, SHELL 7, AO 24 0.3903 - C 1 Y, SHELL 2, AO 4 0.3899 - N 10 YZ, SHELL 44, AO 112 0.3656 - N 10 Z, SHELL 41, AO 98 0.3033 - H 7 S, SHELL 28, AO 76 0.3033 - H 3 S, SHELL 11, AO 39 0.3032 - H 8 S, SHELL 32, AO 82 0.3032 - H 5 S, SHELL 19, AO 51 0.3004 - H 4 S, SHELL 15, AO 45 0.3004 - H 9 S, SHELL 36, AO 88 0.2691 - H 11 S, SHELL 45, AO 113 0.2099 - N 10 XX, SHELL 44, AO 107 0.1922 - N 10 YY, SHELL 44, AO 108 0.1841 - O 13 X, SHELL 56, AO 144 0.1769 - C 1 XX, SHELL 5, AO 14 0.1724 - C 2 XX, SHELL 10, AO 33 0.1717 - C 2 YY, SHELL 10, AO 34 0.1575 - O 12 XX, SHELL 53, AO 132 0.1574 - C 6 YY, SHELL 27, AO 71 0.1569 - O 12 YY, SHELL 53, AO 133 0.1551 - N 10 S, SHELL 41, AO 95 0.1546 - C 6 XX, SHELL 27, AO 70 0.1537 - O 13 YY, SHELL 58, AO 152 0.1531 - C 6 ZZ, SHELL 27, AO 72 0.1531 - C 1 YY, SHELL 5, AO 15 0.1523 - O 12 ZZ, SHELL 53, AO 134 0.1507 - C 1 ZZ, SHELL 5, AO 16 0.1504 - O 13 XX, SHELL 58, AO 151 0.1437 - C 2 ZZ, SHELL 10, AO 35 0.1374 - O 13 ZZ, SHELL 58, AO 153 0.1347 - N 10 ZZ, SHELL 44, AO 109 0.1292 - O 12 S, SHELL 50, AO 120 0.1237 - O 13 S, SHELL 55, AO 139 0.1208 - O 12 X, SHELL 51, AO 125 0.9215E-01 - O 13 Y, SHELL 56, AO 145 0.6595E-01 - C 6 S, SHELL 24, AO 58 0.6595E-01 - C 1 S, SHELL 2, AO 2 0.5994E-01 - C 1 Z, SHELL 3, AO 9 0.5873E-01 - C 2 S, SHELL 7, AO 21 0.5544E-01 - O 12 Y, SHELL 51, AO 126 0.5417E-01 - C 6 Z, SHELL 25, AO 65 0.5330E-01 - N 10 X, SHELL 42, AO 100 0.5310E-01 - C 1 Y, SHELL 3, AO 8 0.5173E-01 - O 13 X, SHELL 57, AO 148 0.4605E-01 - C 6 X, SHELL 25, AO 63 0.4392E-01 - C 6 Y, SHELL 25, AO 64 0.4296E-01 - O 12 Z, SHELL 51, AO 127 0.4235E-01 - O 12 X, SHELL 52, AO 129 0.3646E-01 - C 1 X, SHELL 3, AO 7 0.3284E-01 - H 3 S, SHELL 12, AO 40 0.3284E-01 - H 7 S, SHELL 29, AO 77 0.3052E-01 - H 5 S, SHELL 20, AO 52 0.3052E-01 - H 8 S, SHELL 33, AO 83 0.2876E-01 - O 13 Z, SHELL 56, AO 146 0.2742E-01 - C 2 Y, SHELL 8, AO 27 0.2714E-01 - H 9 S, SHELL 37, AO 89 0.2714E-01 - H 4 S, SHELL 16, AO 46 0.2678E-01 - O 12 Z, SHELL 52, AO 131 0.2604E-01 - C 2 X, SHELL 8, AO 26 0.2347E-01 - O 12 Y, SHELL 52, AO 130 0.2217E-01 - O 13 Y, SHELL 57, AO 149 0.2094E-01 - C 2 Z, SHELL 8, AO 28 0.1824E-01 - O 13 Z, SHELL 57, AO 150 0.1786E-01 - H 11 S, SHELL 46, AO 114 0.1517E-01 - N 10 Y, SHELL 42, AO 101 0.9854E-02 - C 1 Z, SHELL 4, AO 13 0.8768E-02 - C 1 Y, SHELL 4, AO 12 0.7903E-02 - C 6 S, SHELL 25, AO 62 0.7902E-02 - C 1 S, SHELL 3, AO 6 0.7860E-02 - N 10 Z, SHELL 42, AO 102 0.6866E-02 - C 6 Z, SHELL 26, AO 69 0.5912E-02 - H 8 S, SHELL 34, AO 84 0.5912E-02 - H 5 S, SHELL 21, AO 53 0.5888E-02 - N 10 X, SHELL 43, AO 104 0.5694E-02 - N 10 S, SHELL 42, AO 99 0.5465E-02 - H 9 S, SHELL 38, AO 90 0.5465E-02 - H 4 S, SHELL 17, AO 47 0.5101E-02 - H 7 S, SHELL 30, AO 78 0.5100E-02 - H 3 S, SHELL 13, AO 41 0.4703E-02 - C 6 Y, SHELL 26, AO 68 0.4638E-02 - O 12 S, SHELL 51, AO 124 0.4435E-02 - O 13 S, SHELL 56, AO 143 0.4432E-02 - C 2 S, SHELL 8, AO 25 0.4103E-02 - C 6 X, SHELL 26, AO 67 0.3748E-02 - N 10 Y, SHELL 43, AO 105 0.3077E-02 - C 2 Y, SHELL 9, AO 31 0.3016E-02 - H 11 S, SHELL 47, AO 115 0.2587E-02 - C 1 X, SHELL 4, AO 11 0.1308E-02 - C 2 X, SHELL 9, AO 30 0.1162E-02 - N 10 Z, SHELL 43, AO 106 0.9168E-03 - C 2 Z, SHELL 9, AO 32 0.7532E-03 - O 12 S, SHELL 52, AO 128 0.7349E-03 - O 13 S, SHELL 57, AO 147 0.2984E-03 - N 10 S, SHELL 43, AO 103 0.1947E-03 - C 6 S, SHELL 26, AO 66 0.1947E-03 - C 1 S, SHELL 4, AO 10 0.6607E-04 - C 2 S, SHELL 9, AO 29 YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST. ------------------------------------------------------------------------------ SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. ALPHA SET(S). 25 ORBITALS ARE OCCUPIED ( 6 CORE ORBITALS). 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 SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BETA SET(S). 24 ORBITALS ARE OCCUPIED ( 6 CORE ORBITALS). 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 ...... END OF INITIAL ORBITAL SELECTION ...... CPU TIME: STEP = 0.03 , TOTAL = 0.3 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.03 , TOTAL = 0.1 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 95.64%, TOTAL = 347.15% -------------------- 2 ELECTRON INTEGRALS -------------------- THE -PK- OPTION IS OFF, THE INTEGRALS ARE NOT IN SUPERMATRIX FORM. STORING 4998 INTEGRALS/RECORD ON DISK, USING 12 BYTES/INTEGRAL. TWO ELECTRON INTEGRAL EVALUATION REQUIRES 38614 WORDS OF MEMORY. SCHWARZ INEQUALITY OVERHEAD: 12219 INTEGRALS, CPU TIME= 0.02 II,JST,KST,LST = 1 1 1 1 NREC = 1 INTLOC = 1 II,JST,KST,LST = 2 1 1 1 NREC = 1 INTLOC = 2 II,JST,KST,LST = 3 1 1 1 NREC = 1 INTLOC = 34 II,JST,KST,LST = 4 1 1 1 NREC = 1 INTLOC = 214 II,JST,KST,LST = 5 1 1 1 NREC = 1 INTLOC = 776 II,JST,KST,LST = 6 1 1 1 NREC = 1 INTLOC = 2864 II,JST,KST,LST = 7 1 1 1 NREC = 2 INTLOC = 1875 II,JST,KST,LST = 8 1 1 1 NREC = 6 INTLOC = 4791 II,JST,KST,LST = 9 1 1 1 NREC = 14 INTLOC = 1543 II,JST,KST,LST = 10 1 1 1 NREC = 25 INTLOC = 1011 II,JST,KST,LST = 11 1 1 1 NREC = 49 INTLOC = 4443 II,JST,KST,LST = 12 1 1 1 NREC = 55 INTLOC = 4134 II,JST,KST,LST = 13 1 1 1 NREC = 62 INTLOC = 1168 II,JST,KST,LST = 14 1 1 1 NREC = 69 INTLOC = 663 II,JST,KST,LST = 15 1 1 1 NREC = 92 INTLOC = 4981 II,JST,KST,LST = 16 1 1 1 NREC = 102 INTLOC = 584 II,JST,KST,LST = 17 1 1 1 NREC = 111 INTLOC = 4293 II,JST,KST,LST = 18 1 1 1 NREC = 122 INTLOC = 1250 II,JST,KST,LST = 19 1 1 1 NREC = 157 INTLOC = 2799 II,JST,KST,LST = 20 1 1 1 NREC = 170 INTLOC = 4172 II,JST,KST,LST = 21 1 1 1 NREC = 184 INTLOC = 4530 II,JST,KST,LST = 22 1 1 1 NREC = 199 INTLOC = 4023 II,JST,KST,LST = 23 1 1 1 NREC = 249 INTLOC = 3715 II,JST,KST,LST = 24 1 1 1 NREC = 264 INTLOC = 4352 II,JST,KST,LST = 25 1 1 1 NREC = 348 INTLOC = 2774 II,JST,KST,LST = 26 1 1 1 NREC = 450 INTLOC = 2497 II,JST,KST,LST = 27 1 1 1 NREC = 572 INTLOC = 3211 II,JST,KST,LST = 28 1 1 1 NREC = 797 INTLOC = 93 II,JST,KST,LST = 29 1 1 1 NREC = 839 INTLOC = 4777 II,JST,KST,LST = 30 1 1 1 NREC = 885 INTLOC = 2331 II,JST,KST,LST = 31 1 1 1 NREC = 932 INTLOC = 3955 II,JST,KST,LST = 32 1 1 1 NREC = 1076 INTLOC = 720 II,JST,KST,LST = 33 1 1 1 NREC = 1125 INTLOC = 2970 II,JST,KST,LST = 34 1 1 1 NREC = 1182 INTLOC = 938 II,JST,KST,LST = 35 1 1 1 NREC = 1240 INTLOC = 4955 II,JST,KST,LST = 36 1 1 1 NREC = 1397 INTLOC = 4010 II,JST,KST,LST = 37 1 1 1 NREC = 1463 INTLOC = 2320 II,JST,KST,LST = 38 1 1 1 NREC = 1532 INTLOC = 3939 II,JST,KST,LST = 39 1 1 1 NREC = 1604 INTLOC = 2809 II,JST,KST,LST = 40 1 1 1 NREC = 1820 INTLOC = 3125 II,JST,KST,LST = 41 1 1 1 NREC = 1881 INTLOC = 3072 II,JST,KST,LST = 42 1 1 1 NREC = 2223 INTLOC = 1043 II,JST,KST,LST = 43 1 1 1 NREC = 2620 INTLOC = 402 II,JST,KST,LST = 44 1 1 1 NREC = 3067 INTLOC = 2887 II,JST,KST,LST = 45 1 1 1 NREC = 3821 INTLOC = 4806 II,JST,KST,LST = 46 1 1 1 NREC = 3962 INTLOC = 2642 II,JST,KST,LST = 47 1 1 1 NREC = 4108 INTLOC = 1933 II,JST,KST,LST = 48 1 1 1 NREC = 4258 INTLOC = 1031 II,JST,KST,LST = 49 1 1 1 NREC = 4720 INTLOC = 2929 II,JST,KST,LST = 50 1 1 1 NREC = 4821 INTLOC = 2904 II,JST,KST,LST = 51 1 1 1 NREC = 5390 INTLOC = 3493 II,JST,KST,LST = 52 1 1 1 NREC = 6147 INTLOC = 4029 II,JST,KST,LST = 53 1 1 1 NREC = 6991 INTLOC = 4290 II,JST,KST,LST = 54 1 1 1 NREC = 8233 INTLOC = 4445 II,JST,KST,LST = 55 1 1 1 NREC = 8414 INTLOC = 3855 II,JST,KST,LST = 56 1 1 1 NREC = 9373 INTLOC = 1652 II,JST,KST,LST = 57 1 1 1 NREC = 10529 INTLOC = 2469 II,JST,KST,LST = 58 1 1 1 NREC = 11796 INTLOC = 949 SCHWARZ INEQUALITY TEST SKIPPED 119786 INTEGRAL BLOCKS. TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 68851618 13776 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... CPU TIME: STEP = 7.83 , TOTAL = 8.1 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 7.82 , TOTAL = 7.9 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 100.09%, TOTAL = 102.76% --------------------------- RO-B3LYP SCF CALCULATION --------------------------- NUCLEAR ENERGY = 256.1088819904 MAXIT = 99 NPUNCH= 2 MULT= 2 EXTRAP=T DAMP=T SHIFT=T RSTRCT=F DIIS=T SOSCF=F DENSITY CONV= 1.00E-05 ROHF CANONICALIZATION PARAMETERS C-C O-O V-V ALPHA -0.5000 0.5000 1.5000 BETA 1.5000 0.5000 -0.5000 MEMORY REQUIRED FOR UDFT/RODFT STEP= 1131845 WORDS. XC FUNCTIONAL: SLATER + BECKE 88 + HF EXCHANGE, LYP 88 + VWN 1 RPA CORRELATION ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 -322.468379909 -322.468379909 75.789423595 0.401131464 2 1 -317.652511368 4.815868542 76.051579139 0.536701921 3 2 -323.331432374 -5.678921006 51.736695029 0.138447493 4 3 -323.301666929 0.029765445 3.612911986 0.167978561 5 4 -323.617676187 -0.316009259 7.676733800 0.051714378 6 5 -323.644489599 -0.026813411 3.840922671 0.014955755 7 6 -323.648509701 -0.004020103 2.089047617 0.006516399 8 7 -323.649257638 -0.000747937 2.074266469 0.004520051 9 8 -323.649638623 -0.000380985 1.827870231 0.001466271 10 9 -323.649730284 -0.000091661 1.196012303 0.000526523 11 10 -323.649756832 -0.000026548 0.732952288 0.000216739 12 11 -323.649766936 -0.000010104 0.579406370 0.000103248 13 12 -323.649772377 -0.000005441 0.428212554 0.000058448 14 13 -323.649775515 -0.000003138 0.238748991 0.000040053 15 14 -323.649777884 -0.000002369 0.174857318 0.000043688 16 15 -323.649781519 -0.000003635 0.136053030 0.000060473 17 16 -323.649789718 -0.000008199 0.092232469 0.000105249 18 17 -323.649812168 -0.000022449 0.170601078 0.000178829 19 18 -323.649873032 -0.000060865 0.309074252 0.000302923 20 19 -323.650036603 -0.000163570 0.667424892 0.000505249 21 20 -323.650447293 -0.000410690 1.530345634 0.001324879 22 21 -323.651270175 -0.000822882 3.273559995 0.003539017 23 22 -323.651828086 -0.000557911 5.702597125 0.008702311 24 23 -323.647905674 0.003922412 7.198687407 0.018290147 25 24 -323.632800395 0.015105279 6.682090482 0.031092496 26 25 -323.609372294 0.023428101 4.605419074 0.042811052 27 26 -323.589157058 0.020215236 2.486803251 0.050545961 28 27 -323.577543055 0.011614002 1.151497264 0.054449801 29 28 -323.572442785 0.005100270 0.514209336 0.056075603 30 29 -323.570616267 0.001826519 0.230857936 0.056612012 31 30 -323.570015965 0.000600301 0.127875967 0.056778971 32 31 -323.569388310 0.000627655 0.075803488 0.056899434 33 32 -323.571165378 -0.001777068 0.193636247 0.056457695 34 33 -323.570593365 0.000572013 0.219201505 0.056368040 * * * REDUCING DIIS SUBSPACE * * * * * * REDUCING DIIS SUBSPACE * * * * * * REDUCING DIIS SUBSPACE * * * 35 34 -323.562817755 0.007775610 89.808201009 0.059590651 36 35 -323.444884284 0.117933471 12.247835990 0.115444616 37 36 -323.578068679 -0.133184395 26.847028767 0.053226551 38 37 -323.624325669 -0.046256990 9.742401606 0.031052491 39 38 -323.641953779 -0.017628109 3.451895048 0.015901441 40 39 -323.647515757 -0.005561979 4.531681229 0.007671050 41 40 -323.649400209 -0.001884451 3.394861384 0.002149944 42 41 -323.650047239 -0.000647030 2.838310669 0.000909705 43 42 -323.650963180 -0.000915942 3.930143738 0.002686477 44 43 -323.651808662 -0.000845481 6.198032973 0.007987691 45 44 -323.648549106 0.003259556 7.640674999 0.016939795 46 45 -323.633481351 0.015067755 7.288285391 0.030205550 47 46 -323.609551127 0.023930224 4.767672335 0.042224763 48 47 -323.585873078 0.023678050 2.327738382 0.051621820 49 48 -323.572924139 0.012948939 0.958038985 0.056077989 50 49 -323.568072783 0.004851355 0.366118672 0.057550522 51 50 -323.566590398 0.001482385 0.145510817 0.058046099 52 51 -323.566555733 0.000034665 0.044995428 0.057970865 53 52 -323.565495878 0.001059854 0.147255603 0.058420511 54 53 -323.577274545 -0.011778667 0.112766570 0.053562171 55 54 -323.570829324 0.006445221 0.470965620 0.055930880 56 55 -323.610343405 -0.039514081 2.253924982 0.034968126 57 56 -323.630210658 -0.019867253 82.644600125 0.021787245 58 57 -323.598600202 0.031610456 23.420701029 0.040243043 59 58 -323.588017840 0.010582362 10.260167323 0.044965895 60 59 -323.588978419 -0.000960579 3.940559138 0.045141991 61 60 -323.598423939 -0.009445521 1.709598933 0.042899078 62 61 -323.599892648 -0.001468709 2.070524390 0.042652163 63 62 -323.600475511 -0.000582863 1.720310154 0.042914838 64 63 -323.599395983 0.001079528 1.099478420 0.043376378 65 64 -323.608649428 -0.009253446 2.090360781 0.039028683 66 65 -323.619981770 -0.011332342 18.298643856 0.033493491 67 66 -323.652437196 -0.032455426 7.686457543 0.011187691 68 67 -323.649687291 0.002749905 7.806376784 0.015426654 69 68 -323.638157954 0.011529337 7.302195742 0.024712121 70 69 -323.617652162 0.020505792 3.911379079 0.035600214 71 70 -323.602932834 0.014719328 1.828841362 0.041485367 72 71 -323.598093184 0.004839650 0.584607844 0.043189358 73 72 -323.599443366 -0.001350182 1.144459959 0.042295157 74 73 -323.605508326 -0.006064960 0.962518302 0.039369451 75 74 -323.608958343 -0.003450017 1.251522325 0.037959026 76 75 -323.586009195 0.022949148 0.196897995 0.049697026 77 76 -323.592593277 -0.006584082 4.862821358 0.045929046 78 77 -323.620183761 -0.027590484 67.918616820 0.031670672 79 78 -323.625680282 -0.005496521 49.722398217 0.020870310 80 79 -323.617532140 0.008148142 12.709004298 0.024884997 81 80 -323.615762017 0.001770123 11.432104779 0.032864824 82 81 -323.615528300 0.000233717 5.157346946 0.034430899 83 82 -323.618575469 -0.003047169 1.127449857 0.033815493 84 83 -323.622993971 -0.004418502 5.901674702 0.031780908 85 84 -323.633948043 -0.010954072 3.182486249 0.025215654 86 85 -323.643699727 -0.009751684 7.244611074 0.018469930 87 86 -323.652971624 -0.009271897 10.208202745 0.005177483 88 87 -323.654262263 -0.001290638 7.657691704 0.007658755 89 88 -323.649419087 0.004843175 8.125916754 0.015180612 90 89 -323.633878194 0.015540893 5.913284090 0.027078455 91 90 -323.616361455 0.017516739 3.133297542 0.035653886 92 91 -323.610639616 0.005721839 1.576208880 0.037201576 93 92 -323.608978364 0.001661252 0.697405902 0.037281690 94 93 -323.606786073 0.002192292 1.165936715 0.038716527 95 94 -323.608883473 -0.002097401 0.975623216 0.038052196 96 95 -323.610196024 -0.001312551 0.897376130 0.037744216 97 96 -323.611252820 -0.001056796 0.551040932 0.037507919 98 97 -323.612817779 -0.001564958 19.258869321 0.036861133 99 98 -323.643966779 -0.031149001 17.748134250 0.015124811 SCF IS UNCONVERGED, TOO MANY ITERATIONS TIME TO FORM FOCK OPERATORS = 345.58 SECONDS ( 3.49 SEC/ITER) OF THE ABOVE TIME, DFT PART = 186.70 SECONDS ( 1.89 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 1.08 SECONDS ( 0.01 SEC/ITER) FINAL ENERGY IS 0.0000000000 AFTER 99 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY IS -35.0591205141 INTEGRATED TOTAL ELECTRON NUMBER IS 48.9999862544