/opt/intel/fc/10.1.008/lib:/opt/intel/cc/10.1.008/lib:/opt/sgi/mpt/mpt-1.23/lib:/opt/intel/mkl/10.0.3.020/lib/64 56 ----- GAMESS execution script ----- This job is running on host pople4700.psc.teragrid.org under operating system Linux at Fri Aug 6 14:16:38 EDT 2010 Available scratch disk space (Kbyte units) at beginning of the job is Filesystem 1K-blocks Used Available Use% Mounted on mds01p.psc.teragrid.org@tcp:/mds-ib/client-ib 149984005632 115065202616 31540375840 79% /bessemer NCPUS = 56 ****************************************************** * GAMESS VERSION = 12 JAN 2009 (R3) * * 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) * **************** 64 BIT INTEL VERSION **************** SINCE 1993, STUDENTS AND POSTDOCS WORKING AT IOWA STATE UNIVERSITY AND ALSO IN THEIR VARIOUS JOBS AFTER LEAVING ISU HAVE MADE IMPORTANT CONTRIBUTIONS TO THE CODE: IVANA ADAMOVIC, CHRISTINE AIKENS, YURI ALEXEEV, POOJA ARORA, ANDREY ASADCHEV, ROB BELL, PRADIPTA BANDYOPADHYAY, JONATHAN BENTZ, BRETT BODE, GALINA CHABAN, WEI CHEN, CHEOL HO CHOI, PAUL DAY, TIM DUDLEY, DMITRI FEDOROV, GRAHAM FLETCHER, MARK FREITAG, KURT GLAESEMANN, DAN KEMP, GRANT MERRILL, JONATHAN MULLIN, TAKESHI NAGATA, SEAN NEDD, HEATHER NETZLOFF, BOSILJKA NJEGIC, RYAN OLSON, MIKE PAK, JIM SHOEMAKER, LYUDMILA SLIPCHENKO, SAROM SOK, JIE SONG, TETSUYA TAKETSUGU, SIMON WEBB, SOOHAENG YOO, FEDERICO ZAHARIEV ADDITIONAL CODE HAS BEEN PROVIDED BY COLLABORATORS IN OTHER GROUPS: IOWA STATE UNIVERSITY: JOE IVANIC, KLAUS RUEDENBERG UNIVERSITY OF TOKYO: KIMIHIKO HIRAO, TAKAHITO NAKAJIMA, TAKAO TSUNEDA, MUNEAKI KAMIYA, SUSUMU YANAGISAWA, KIYOSHI YAGI, MAHITO CHIBA, SEIKEN TOKURA, NAOAKI KAWAKAMI UNIVERSITY OF AARHUS: FRANK JENSEN UNIVERSITY OF IOWA: VISVALDAS KAIRYS, HUI LI NATIONAL INST. OF STANDARDS AND TECHNOLOGY: WALT STEVENS, DAVID GARMER UNIVERSITY OF PISA: BENEDETTA MENNUCCI, JACOPO TOMASI UNIVERSITY OF MEMPHIS: HENRY KURTZ, PRAKASHAN KORAMBATH UNIVERSITY OF ALBERTA: MARIUSZ KLOBUKOWSKI UNIVERSITY OF NEW ENGLAND: MARK SPACKMAN MIE UNIVERSITY: HIROAKI UMEDA MICHIGAN STATE UNIVERSITY: KAROL KOWALSKI, MARTA WLOCH, JEFFREY R. GOUR, PIOTR PIECUCH UNIVERSITY OF SILESIA: MONIKA MUSIAL, STANISLAW KUCHARSKI FACULTES UNIVERSITAIRES NOTRE-DAME DE LA PAIX: OLIVIER QUINET, BENOIT CHAMPAGNE UNIVERSITY OF CALIFORNIA - SANTA BARBARA: BERNARD KIRTMAN INSTITUTE FOR MOLECULAR SCIENCE: KAZUYA ISHIMURA AND SHIGERU NAGASE UNIVERSITY OF NOTRE DAME: DAN CHIPMAN KYUSHU UNIVERSITY: HARUYUKI NAKANO, FENG LONG GU, JACEK KORCHOWIEC, MARCIN MAKOWSKI, AND YURIKO AOKI, HIROTOSHI MORI AND EISAKU MIYOSHI PENNSYLVANIA STATE UNIVERSITY: TZVETELIN IORDANOV, CHET SWALINA, JONATHAN SKONE, SHARON HAMMES-SCHIFFER WASEDA UNIVERSITY: MASATO KOBAYASHI, TOMOKO AKAMA, HIROMI NAKAI PARALLEL VERSION RUNNING ON 56 PROCESSORS IN 56 NODES. EXECUTION OF GAMESS BEGUN Fri Aug 6 14:16:39 2010 ECHO OF THE FIRST FEW INPUT CARDS - INPUT CARD> $CONTRL SCFTYP=MCSCF RUNTYP=ENERGY ECP=SBKJC MPLEVL=0 $END INPUT CARD> $CONTRL ICHARG=0 MULT=1 COORD=UNIQUE NOSYM=1 $END INPUT CARD> $CONTRL INTTYP=HONDO ITOL=100 ICUT=9 MAXIT=200 $END INPUT CARD> $SYSTEM TIMLIM=10000 MWORDS=100 PARALL=.T. $END INPUT CARD>-- $SCF DIRSCF=.T. FDIFF=.F. $END INPUT CARD>-- $SCF EXTRAP=.T. SHIFT=.T. DAMP=.T. SOSCF=.T. $END INPUT CARD>-- $SCF NCONV=7 $END INPUT CARD>-- $BASIS GBASIS=SBKJC NGAUSS=0 NDFUNC=2 $END INPUT CARD>-- $FORCE METHOD=NUMERIC $END INPUT CARD> $GUESS GUESS=MOREAD NORB=450 $END INPUT CARD> $MCSCF CISTEP=GUGA FORS=.T. ACURCY=1.E-7 $END INPUT CARD> $MCSCF ENGTOL=1.E-10 MAXIT=200 FULLNR=.T. $END INPUT CARD> $DRT GROUP=C1 FORS=.T. NMCC=109 NDOC=4 NALP=0 $END INPUT CARD> $DRT NVAL=3 ISTSYM=1 $END INPUT CARD> $GUGDIA NSTATE=6 ITERMX=500 $END INPUT CARD> $DATA INPUT CARD>Title: Pre-des In9CoN4-M1-MCSCF-8x7;orig In10As2N2Own-vac geom INPUT CARD>CN 1 INPUT CARD> INPUT CARD>CO 27.0 1.3486708441 1.3486712147 -0.3424960407 INPUT CARD> SBKJC 0 INPUT CARD> INPUT CARD>IN 49.0 4.5803898492 4.5803902634 -0.3459954722 INPUT CARD> SBKJC 0 INPUT CARD> D 1 INPUT CARD> 1 0.1600000000 1.00000000 INPUT CARD> INPUT CARD>IN 49.0 2.9702382371 2.9702384518 2.5911928393 INPUT CARD> SBKJC 0 INPUT CARD> D 1 INPUT CARD> 1 0.1600000000 1.00000000 INPUT CARD> INPUT CARD>IN 49.0 6.2516319079 -0.3005951344 4.9959924775 INPUT CARD> SBKJC 0 INPUT CARD> D 1 INPUT CARD> 1 0.1600000000 1.00000000 INPUT CARD> INPUT CARD>IN 49.0 -0.3005964395 6.2516315367 4.9959911875 INPUT CARD> SBKJC 0 INPUT CARD> D 1 INPUT CARD> 1 0.1600000000 1.00000000 INPUT CARD> INPUT CARD>IN 49.0 2.9688170165 2.9688166888 6.4908806102 INPUT CARD> SBKJC 0 INPUT CARD> D 1 INPUT CARD> 1 0.1600000000 1.00000000 INPUT CARD> INPUT CARD>IN 49.0 2.3299660063 -0.3821204369 2.7767640091 INPUT CARD> SBKJC 0 INPUT CARD> D 1 100000000 WORDS OF MEMORY AVAILABLE RUN TITLE --------- Title: Pre-des In9CoN4-M1-MCSCF-8x7;orig In10As2N2Own-vac geom THE POINT GROUP OF THE MOLECULE IS CN THE ORDER OF THE PRINCIPAL AXIS IS 1 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z CO 27.0 2.5486183430 2.5486190433 -0.6472236688 IN 49.0 8.6556817319 8.6556825147 -0.6538366355 IN 49.0 5.6129363864 5.6129367921 4.8966444476 IN 49.0 11.8138712820 -0.5680424373 9.4410568192 IN 49.0 -0.5680449035 11.8138705806 9.4410543814 IN 49.0 5.6102506689 5.6102500496 12.2659857723 IN 49.0 4.4029973126 -0.7221029200 5.2473231098 IN 49.0 -0.7221021870 4.4029963523 5.2473233040 IN 49.0 11.9536471798 6.8262319780 5.2302614974 IN 49.0 6.8262330538 11.9536471677 5.2302621609 N 7.0 2.9534461293 2.9534460144 3.3390280074 N 7.0 2.8635686628 8.3874401161 8.1182012140 N 7.0 8.3874399526 2.8635681380 8.1181999110 N 7.0 8.2702780246 8.2702782478 3.3345413168 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 CO 2 IN 3 IN 4 IN 5 IN 1 CO 0.0000000 4.5703422 3.7236396 7.4336106 7.4336094 2 IN 4.5703422 0.0000000 3.7164839 7.4265674 7.4265669 3 IN 3.7236396 3.7164839 0.0000000 5.2200535 5.2200532 4 IN 7.4336106 7.4265674 5.2200535 0.0000000 9.2662490 5 IN 7.4336094 7.4265669 5.2200532 9.2662490 0.0000000 6 IN 7.2072728 7.2067476 3.8996883 4.8683280 4.8683295 7 IN 3.6997788 6.2803301 3.4179958 4.5067821 7.4733857 8 IN 3.6997783 6.2803299 3.4179954 7.4733854 4.5067815 9 IN 6.2902543 3.6984181 3.4207942 4.5034703 7.4724641 10 IN 6.2902546 3.6984179 3.4207942 7.4724632 4.5034711 11 N 2.1310785 * 4.7618296 2.1542096 * 5.9902951 5.9902946 12 N 5.5758234 5.5643982 2.6792950 * 6.7365434 2.6599429 * 13 N 5.5758230 5.5643980 2.6792949 * 2.6599427 * 6.7365442 14 N 4.7722643 2.1301755 * 2.1536340 * 5.9860800 5.9860801 6 IN 7 IN 8 IN 9 IN 10 IN 1 CO 7.2072728 3.6997788 3.6997783 6.2902543 6.2902546 2 IN 7.2067476 6.2803301 6.2803299 3.6984181 3.6984179 3 IN 3.8996883 3.4179958 3.4179954 3.4207942 3.4207942 4 IN 4.8683280 4.5067821 7.4733854 4.5034703 7.4724632 5 IN 4.8683295 7.4733857 4.5067815 7.4724641 4.5034711 6 IN 0.0000000 5.0429726 5.0429725 5.0540917 5.0540917 7 IN 5.0429726 0.0000000 3.8354688 5.6498182 6.8291960 8 IN 5.0429725 3.8354688 0.0000000 6.8291956 5.6498187 9 IN 5.0540917 5.6498182 6.8291956 0.0000000 3.8372015 10 IN 5.0540917 6.8291960 5.6498187 3.8372015 0.0000000 11 N 5.1253157 2.3219034 * 2.3219031 * 5.2806177 5.2806180 12 N 3.0149715 5.1195145 3.2177618 5.1143576 3.2084350 13 N 3.0149717 3.2177612 5.1195138 3.2084347 5.1143575 14 N 5.1284400 5.2779300 5.2779298 2.3215286 * 2.3215284 * 11 N 12 N 13 N 14 N 1 CO 2.1310785 * 5.5758234 5.5758230 4.7722643 2 IN 4.7618296 5.5643982 5.5643980 2.1301755 * 3 IN 2.1542096 * 2.6792950 * 2.6792949 * 2.1536340 * 4 IN 5.9902951 6.7365434 2.6599427 * 5.9860800 5 IN 5.9902946 2.6599429 * 6.7365442 5.9860801 6 IN 5.1253157 3.0149715 3.0149717 5.1284400 7 IN 2.3219034 * 5.1195145 3.2177612 5.2779300 8 IN 2.3219031 * 3.2177618 5.1195138 5.2779298 9 IN 5.2806177 5.1143576 3.2084347 2.3215286 * 10 IN 5.2806180 3.2084350 5.1143575 2.3215284 * 11 N 0.0000000 3.8297544 3.8297538 3.9789564 12 N 3.8297544 0.0000000 4.1338978 3.8207050 13 N 3.8297538 4.1338978 0.0000000 3.8207048 14 N 3.9789564 3.8207050 3.8207048 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 PRIMITIVE EXPONENT CONTRACTION COEFFICIENT(S) CO 1 L 1 75.6800000 -0.005270998803 -0.008085002464 1 L 2 6.4960000 -0.705524839822 -0.390988119159 1 L 3 4.7910000 0.347879921019 0.680078207263 1 L 4 1.5940000 1.175594733100 0.729594222354 2 D 5 51.6900000 0.025447008807 2 D 6 14.7000000 0.149529051752 2 D 7 4.8510000 0.425056147112 2 D 8 1.6430000 0.605465209552 3 D 9 0.5075000 1.000000000000 4 L 10 2.3370000 -0.089266985796 -0.015935006511 4 L 11 0.1269000 1.022588837288 1.001945409420 5 L 12 0.0423200 1.000000000000 1.000000000000 6 L 13 0.5572000 1.000000000000 1.000000000000 7 D 14 0.1433000 1.000000000000 IN 8 L 15 71.7600000 0.000733000197 -0.004512997962 8 L 16 7.6540000 1.089781292156 0.031614985726 8 L 17 5.6160000 -2.731089732168 -0.338005847388 8 L 18 2.1040000 2.112844566425 1.213463452114 9 D 19 17.1600000 0.014892998542 9 D 20 3.1270000 0.388134962005 9 D 21 1.4750000 0.662638935134 10 L 22 0.0826700 1.000000000000 1.000000000000 11 L 23 2.6100000 -0.099690000694 -0.110317052469 11 L 24 0.1901000 1.031230007182 1.013900482234 12 L 25 0.8410000 1.000000000000 1.000000000000 13 D 26 0.6452000 1.000000000000 14 D 27 0.2754000 1.000000000000 15 D 28 0.1600000 1.000000000000 IN 16 L 29 71.7600000 0.000733000197 -0.004512997962 16 L 30 7.6540000 1.089781292156 0.031614985726 16 L 31 5.6160000 -2.731089732168 -0.338005847388 16 L 32 2.1040000 2.112844566425 1.213463452114 17 D 33 17.1600000 0.014892998542 17 D 34 3.1270000 0.388134962005 17 D 35 1.4750000 0.662638935134 18 L 36 0.0826700 1.000000000000 1.000000000000 19 L 37 2.6100000 -0.099690000694 -0.110317052469 19 L 38 0.1901000 1.031230007182 1.013900482234 20 L 39 0.8410000 1.000000000000 1.000000000000 21 D 40 0.6452000 1.000000000000 22 D 41 0.2754000 1.000000000000 23 D 42 0.1600000 1.000000000000 IN 24 L 43 71.7600000 0.000733000197 -0.004512997962 24 L 44 7.6540000 1.089781292156 0.031614985726 24 L 45 5.6160000 -2.731089732168 -0.338005847388 24 L 46 2.1040000 2.112844566425 1.213463452114 25 D 47 17.1600000 0.014892998542 25 D 48 3.1270000 0.388134962005 25 D 49 1.4750000 0.662638935134 26 L 50 0.0826700 1.000000000000 1.000000000000 27 L 51 2.6100000 -0.099690000694 -0.110317052469 27 L 52 0.1901000 1.031230007182 1.013900482234 28 L 53 0.8410000 1.000000000000 1.000000000000 29 D 54 0.6452000 1.000000000000 30 D 55 0.2754000 1.000000000000 31 D 56 0.1600000 1.000000000000 IN 32 L 57 71.7600000 0.000733000197 -0.004512997962 32 L 58 7.6540000 1.089781292156 0.031614985726 32 L 59 5.6160000 -2.731089732168 -0.338005847388 32 L 60 2.1040000 2.112844566425 1.213463452114 33 D 61 17.1600000 0.014892998542 33 D 62 3.1270000 0.388134962005 33 D 63 1.4750000 0.662638935134 34 L 64 0.0826700 1.000000000000 1.000000000000 35 L 65 2.6100000 -0.099690000694 -0.110317052469 35 L 66 0.1901000 1.031230007182 1.013900482234 36 L 67 0.8410000 1.000000000000 1.000000000000 37 D 68 0.6452000 1.000000000000 38 D 69 0.2754000 1.000000000000 39 D 70 0.1600000 1.000000000000 IN 40 L 71 71.7600000 0.000733000197 -0.004512997962 40 L 72 7.6540000 1.089781292156 0.031614985726 40 L 73 5.6160000 -2.731089732168 -0.338005847388 40 L 74 2.1040000 2.112844566425 1.213463452114 41 D 75 17.1600000 0.014892998542 41 D 76 3.1270000 0.388134962005 41 D 77 1.4750000 0.662638935134 42 L 78 0.0826700 1.000000000000 1.000000000000 43 L 79 2.6100000 -0.099690000694 -0.110317052469 43 L 80 0.1901000 1.031230007182 1.013900482234 44 L 81 0.8410000 1.000000000000 1.000000000000 45 D 82 0.6452000 1.000000000000 46 D 83 0.2754000 1.000000000000 47 D 84 0.1600000 1.000000000000 IN 48 L 85 71.7600000 0.000733000197 -0.004512997962 48 L 86 7.6540000 1.089781292156 0.031614985726 48 L 87 5.6160000 -2.731089732168 -0.338005847388 48 L 88 2.1040000 2.112844566425 1.213463452114 49 D 89 17.1600000 0.014892998542 49 D 90 3.1270000 0.388134962005 49 D 91 1.4750000 0.662638935134 50 L 92 0.0826700 1.000000000000 1.000000000000 51 L 93 2.6100000 -0.099690000694 -0.110317052469 51 L 94 0.1901000 1.031230007182 1.013900482234 52 L 95 0.8410000 1.000000000000 1.000000000000 53 D 96 0.6452000 1.000000000000 54 D 97 0.2754000 1.000000000000 55 D 98 0.1600000 1.000000000000 IN 56 L 99 71.7600000 0.000733000197 -0.004512997962 56 L 100 7.6540000 1.089781292156 0.031614985726 56 L 101 5.6160000 -2.731089732168 -0.338005847388 56 L 102 2.1040000 2.112844566425 1.213463452114 57 D 103 17.1600000 0.014892998542 57 D 104 3.1270000 0.388134962005 57 D 105 1.4750000 0.662638935134 58 L 106 0.0826700 1.000000000000 1.000000000000 59 L 107 2.6100000 -0.099690000694 -0.110317052469 59 L 108 0.1901000 1.031230007182 1.013900482234 60 L 109 0.8410000 1.000000000000 1.000000000000 61 D 110 0.6452000 1.000000000000 62 D 111 0.2754000 1.000000000000 63 D 112 0.1600000 1.000000000000 IN 64 L 113 71.7600000 0.000733000197 -0.004512997962 64 L 114 7.6540000 1.089781292156 0.031614985726 64 L 115 5.6160000 -2.731089732168 -0.338005847388 64 L 116 2.1040000 2.112844566425 1.213463452114 65 D 117 17.1600000 0.014892998542 65 D 118 3.1270000 0.388134962005 65 D 119 1.4750000 0.662638935134 66 L 120 0.0826700 1.000000000000 1.000000000000 67 L 121 2.6100000 -0.099690000694 -0.110317052469 67 L 122 0.1901000 1.031230007182 1.013900482234 68 L 123 0.8410000 1.000000000000 1.000000000000 69 D 124 0.6452000 1.000000000000 70 D 125 0.2754000 1.000000000000 71 D 126 0.1600000 1.000000000000 IN 72 L 127 71.7600000 0.000733000197 -0.004512997962 72 L 128 7.6540000 1.089781292156 0.031614985726 72 L 129 5.6160000 -2.731089732168 -0.338005847388 72 L 130 2.1040000 2.112844566425 1.213463452114 73 D 131 17.1600000 0.014892998542 73 D 132 3.1270000 0.388134962005 73 D 133 1.4750000 0.662638935134 74 L 134 0.0826700 1.000000000000 1.000000000000 75 L 135 2.6100000 -0.099690000694 -0.110317052469 75 L 136 0.1901000 1.031230007182 1.013900482234 76 L 137 0.8410000 1.000000000000 1.000000000000 77 D 138 0.6452000 1.000000000000 78 D 139 0.2754000 1.000000000000 79 D 140 0.1600000 1.000000000000 N 80 L 141 6.4030000 -0.194941867167 0.129399816130 80 L 142 1.5800000 0.076719508024 0.415704420918 80 L 143 0.5094000 1.001292952691 0.609791625782 81 L 144 0.1623000 1.000000000000 1.000000000000 82 D 145 0.8000000 1.000000000000 N 83 L 146 6.4030000 -0.194941867167 0.129399816130 83 L 147 1.5800000 0.076719508024 0.415704420918 83 L 148 0.5094000 1.001292952691 0.609791625782 84 L 149 0.1623000 1.000000000000 1.000000000000 85 D 150 0.8000000 1.000000000000 N 86 L 151 6.4030000 -0.194941867167 0.129399816130 86 L 152 1.5800000 0.076719508024 0.415704420918 86 L 153 0.5094000 1.001292952691 0.609791625782 87 L 154 0.1623000 1.000000000000 1.000000000000 88 D 155 0.8000000 1.000000000000 N 89 L 156 6.4030000 -0.194941867167 0.129399816130 89 L 157 1.5800000 0.076719508024 0.415704420918 89 L 158 0.5094000 1.001292952691 0.609791625782 90 L 159 0.1623000 1.000000000000 1.000000000000 91 D 160 0.8000000 1.000000000000 TOTAL NUMBER OF BASIS SET SHELLS = 91 NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 450 NUMBER OF ELECTRONS = 496 CHARGE OF MOLECULE = 0 SPIN MULTIPLICITY = 1 NUMBER OF OCCUPIED ORBITALS (ALPHA) = 248 NUMBER OF OCCUPIED ORBITALS (BETA ) = 248 TOTAL NUMBER OF ATOMS = 14 THE NUCLEAR REPULSION ENERGY IS 12394.0229691662 NOTE THIS RUN IS USING CORE POTENTIALS, AND THE NUMBER OF ELECTRONS, OCCUPIED ORBITALS, AND NUCLEAR REPULSION ENERGY WILL BE ADJUSTED BELOW AFTER REMOVAL OF THE CORE CHARGES. $CONTRL OPTIONS --------------- SCFTYP=MCSCF RUNTYP=ENERGY EXETYP=RUN MPLEVL= 0 CITYP =NONE CCTYP =NONE VBTYP =NONE DFTTYP=NONE TDDFT =NONE MULT = 1 ICHARG= 0 NZVAR = 0 COORD =UNIQUE PP =SBKJC RELWFN=NONE LOCAL =NONE NUMGRD= F ISPHER= -1 NOSYM = 1 MAXIT = 200 UNITS =ANGS PLTORB= F MOLPLT= F AIMPAC= F FRIEND= NPRINT= 7 IREST = 0 GEOM =INPUT NORMF = 0 NORMP = 0 ITOL = 100 ICUT = 9 INTTYP=BEST GRDTYP=BEST QMTTOL= 1.0E-06 $SYSTEM OPTIONS --------------- REPLICATED MEMORY= 100000000 WORDS (ON EVERY NODE). DISTRIBUTED MEMDDI= 0 MILLION WORDS IN AGGREGATE, MEMDDI DISTRIBUTED OVER 56 PROCESSORS IS 0 WORDS/PROCESSOR. TOTAL MEMORY REQUESTED ON EACH PROCESSOR= 100000000 WORDS. TIMLIM= 10000.00 MINUTES, OR 6.94 DAYS. PARALL= T BALTYP= DLB KDIAG= 0 COREFL= F -------------- ECP POTENTIALS -------------- PARAMETERS FOR "SBKJC-27" ON ATOM 1 WITH ZCORE 10 AND LMAX 2 ARE FOR L= 2 COEFF N ZETA 1 -3.94746 1 19.44559 FOR L= 0 COEFF N ZETA 1 3.07705 0 2.25935 2 215.48382 2 6.66665 3 -174.11816 2 5.76818 FOR L= 1 COEFF N ZETA 1 3.95321 0 50.28146 2 90.90043 2 12.52610 PARAMETERS FOR "SBKJC-49" ON ATOM 2 WITH ZCORE 28 AND LMAX 3 ARE FOR L= 3 COEFF N ZETA 1 -8.84031 1 10.58987 FOR L= 0 COEFF N ZETA 1 6.90124 0 1.73883 2 -68.48319 2 3.62806 3 101.77272 2 5.30270 FOR L= 1 COEFF N ZETA 1 3.98554 0 1.43045 2 -129.78594 2 3.74447 3 171.90487 2 4.47679 FOR L= 2 COEFF N ZETA 1 3.49244 0 29.16072 2 68.27816 2 7.26566 PARAMETERS FOR "SBKJC-49" ON ATOM 3 ARE THE SAME AS ATOM 2 PARAMETERS FOR "SBKJC-49" ON ATOM 4 ARE THE SAME AS ATOM 2 PARAMETERS FOR "SBKJC-49" ON ATOM 5 ARE THE SAME AS ATOM 2 PARAMETERS FOR "SBKJC-49" ON ATOM 6 ARE THE SAME AS ATOM 2 PARAMETERS FOR "SBKJC-49" ON ATOM 7 ARE THE SAME AS ATOM 2 PARAMETERS FOR "SBKJC-49" ON ATOM 8 ARE THE SAME AS ATOM 2 PARAMETERS FOR "SBKJC-49" ON ATOM 9 ARE THE SAME AS ATOM 2 PARAMETERS FOR "SBKJC-49" ON ATOM 10 ARE THE SAME AS ATOM 2 PARAMETERS FOR "SBKJC- 7" ON ATOM 11 WITH ZCORE 2 AND LMAX 1 ARE FOR L= 1 COEFF N ZETA 1 -0.91212 1 11.99686 FOR L= 0 COEFF N ZETA 1 1.93565 0 3.83895 2 21.73355 2 11.73247 PARAMETERS FOR "SBKJC- 7" ON ATOM 12 ARE THE SAME AS ATOM 11 PARAMETERS FOR "SBKJC- 7" ON ATOM 13 ARE THE SAME AS ATOM 11 PARAMETERS FOR "SBKJC- 7" ON ATOM 14 ARE THE SAME AS ATOM 11 THE ECP RUN REMOVES 270 CORE ELECTRONS, AND THE SAME NUMBER OF PROTONS. NUMBER OF ELECTRONS KEPT IN THE CALCULATION IS = 226 NUMBER OF OCCUPIED ORBITALS (ALPHA) KEPT IS = 113 NUMBER OF OCCUPIED ORBITALS (BETA ) KEPT IS = 113 THE ADJUSTED NUCLEAR REPULSION ENERGY= 2644.9436099003 ECP ANGULAR INTS......... 0.00 SECONDS ---------------- 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=PUNCH OUTPUT=BOTH IEMINT= 0 IEFINT= 0 IEDINT= 0 MORB = 0 ------------------------------- INTEGRAL TRANSFORMATION OPTIONS ------------------------------- NWORD = 0 CUTOFF = 1.0E-09 MPTRAN = 0 DIRTRF = F AOINTS =DUP INTEGRAL TRANSFORMATION OPTION -DIRTRF- FORCED TRUE, DUE TO THE CHOICE OF -FULLNR- IN A PARALLEL JOB. ---------------------- MCSCF INPUT PARAMETERS ---------------------- CONVERGER SELECTION: FOCAS = F SOSCF = F FULLNR = T QUD = F JACOBI = F SECULAR EQUATION METHOD CISTEP = GUGA --- GENERAL INPUT OPTIONS: MAXIT = 200 MICIT = 1 ACURCY= 1.000E-07 DAMP = 0.000 CANONC= T ENGTOL= 1.000E-10 EKT = F NPUNCH= 2 NWORD = 0 --- INPUT FOR FULLNR CONVERGER: METHOD=DM2 FORS = T DROPC = T LINSER= F FCORE = F NORB = 450 ---------------------- INTEGRAL INPUT OPTIONS ---------------------- NOPK = 1 NORDER= 0 SCHWRZ= T ------------------------------------------ THE POINT GROUP IS C1 , NAXIS= 1, ORDER= 1 ------------------------------------------ DIMENSIONS OF THE SYMMETRY SUBSPACES ARE A = 450 ..... DONE SETTING UP THE RUN ..... CPU 0: STEP CPU TIME= 2.34 TOTAL CPU TIME= 2.3 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 2.4 SECONDS, CPU UTILIZATION IS 98.32% ******************** 1 ELECTRON INTEGRALS ******************** TIME TO DO ORDINARY INTEGRALS= 0.12 TIME TO DO ECP INTEGRALS= 0.53 TIME TO DO DIPOLE INTEGRALS= 0.04 ...... END OF ONE-ELECTRON INTEGRALS ...... CPU 0: STEP CPU TIME= 0.72 TOTAL CPU TIME= 3.1 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 3.2 SECONDS, CPU UTILIZATION IS 95.39% ------------- GUESS OPTIONS ------------- GUESS =MOREAD NORB = 450 NORDER= 0 MIX = F PRTMO = F PUNMO = F TOLZ = 1.0E-08 TOLE = 1.0E-05 SYMDEN= F PURIFY= F INITIAL GUESS ORBITALS GENERATED BY MOREAD ROUTINE. * * * * * WARNING * * * * * POSSIBLE LINEAR DEPENDENCE PROBLEMS DETECTED, INPUT QMTTOL= 1.0E-06, WITH 1 OVERLAP EIGENVALUES LYING BETWEEN 1.0E-05 AND QMTTOL. IF YOU EXPERIENCE SCF CONVERGENCE DIFFICULTIES WITH THE DENSITY ALMOST BUT NOT QUITE CONVERGED, YOU MAY NEED TO LOOSEN -QMTTOL- BY A FACTOR 5 TO 10. SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BOTH SET(S). 116 ORBITALS ARE OCCUPIED ( 40 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 84=A 85=A 86=A 87=A 88=A 89=A 90=A 91=A 92=A 93=A 94=A 95=A 96=A 97=A 98=A 99=A 100=A 101=A 102=A 103=A 104=A 105=A 106=A 107=A 108=A 109=A 110=A 111=A 112=A 113=A 114=A 115=A 116=A 117=A 118=A 119=A 120=A 121=A 122=A 123=A 124=A 125=A 126=A 127=A 128=A 129=A 130=A 131=A 132=A 133=A 134=A 135=A 136=A 137=A 138=A 139=A 140=A 141=A 142=A 143=A 144=A 145=A 146=A 147=A 148=A 149=A 150=A 151=A 152=A 153=A 154=A 155=A 156=A 157=A 158=A 159=A 160=A 161=A 162=A 163=A 164=A 165=A 166=A 167=A 168=A 169=A 170=A 171=A 172=A 173=A 174=A 175=A 176=A 177=A 178=A 179=A 180=A 181=A 182=A 183=A 184=A 185=A 186=A 187=A 188=A 189=A 190=A 191=A 192=A 193=A 194=A 195=A 196=A 197=A 198=A 199=A 200=A 201=A 202=A 203=A 204=A 205=A 206=A 207=A 208=A 209=A 210=A 211=A 212=A 213=A 214=A 215=A 216=A 217=A 218=A 219=A 220=A 221=A 222=A 223=A 224=A 225=A 226=A 227=A 228=A 229=A 230=A 231=A 232=A 233=A 234=A 235=A 236=A 237=A 238=A 239=A 240=A 241=A 242=A 243=A 244=A 245=A 246=A 247=A 248=A 249=A 250=A 251=A 252=A 253=A 254=A 255=A 256=A 257=A 258=A 259=A 260=A 261=A 262=A 263=A 264=A 265=A 266=A 267=A 268=A 269=A 270=A 271=A 272=A 273=A 274=A 275=A 276=A 277=A 278=A 279=A 280=A 281=A 282=A 283=A 284=A 285=A 286=A 287=A 288=A 289=A 290=A 291=A 292=A 293=A 294=A 295=A 296=A 297=A 298=A 299=A 300=A 301=A 302=A 303=A 304=A 305=A 306=A 307=A 308=A 309=A 310=A 311=A 312=A 313=A 314=A 315=A 316=A 317=A 318=A 319=A 320=A 321=A 322=A 323=A 324=A 325=A 326=A 327=A 328=A 329=A 330=A 331=A 332=A 333=A 334=A 335=A 336=A 337=A 338=A 339=A 340=A 341=A 342=A 343=A 344=A 345=A 346=A 347=A 348=A 349=A 350=A 351=A 352=A 353=A 354=A 355=A 356=A 357=A 358=A 359=A 360=A 361=A 362=A 363=A 364=A 365=A 366=A 367=A 368=A 369=A 370=A 371=A 372=A 373=A 374=A 375=A 376=A 377=A 378=A 379=A 380=A 381=A 382=A 383=A 384=A 385=A 386=A 387=A 388=A 389=A 390=A 391=A 392=A 393=A 394=A 395=A 396=A 397=A 398=A 399=A 400=A 401=A 402=A 403=A 404=A 405=A 406=A 407=A 408=A 409=A 410=A 411=A 412=A 413=A 414=A 415=A 416=A 417=A 418=A 419=A 420=A 421=A 422=A 423=A 424=A 425=A 426=A 427=A 428=A 429=A 430=A 431=A 432=A 433=A 434=A 435=A 436=A 437=A 438=A 439=A 440=A 441=A 442=A 443=A 444=A 445=A 446=A 447=A 448=A 449=A 450=A ...... END OF INITIAL ORBITAL SELECTION ...... CPU 0: STEP CPU TIME= 1.55 TOTAL CPU TIME= 4.6 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 4.8 SECONDS, CPU UTILIZATION IS 95.68% ---------------------- AO INTEGRAL TECHNOLOGY ---------------------- S,P,L SHELL ROTATED AXIS INTEGRALS, REPROGRAMMED BY KAZUYA ISHIMURA (IMS) AND JOSE SIERRA (SYNSTAR). S,P,D,L SHELL ROTATED AXIS INTEGRALS PROGRAMMED BY KAZUYA ISHIMURA (INSTITUTE FOR MOLECULAR SCIENCE). S,P,D,F,G SHELL TO TOTAL QUARTET ANGULAR MOMENTUM SUM 5, ERIC PROGRAM BY GRAHAM FLETCHER (ELORET AND NASA ADVANCED SUPERCOMPUTING DIVISION, AMES RESEARCH CENTER). S,P,D,F,G,L SHELL GENERAL RYS QUADRATURE PROGRAMMED BY MICHEL DUPUIS (PACIFIC NORTHWEST NATIONAL LABORATORY). DIRECT TRANSFORMATION SKIPS AO INTEGRAL STORAGE ON DISK. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.04 TOTAL CPU TIME = 4.6 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 4.9 SECONDS, CPU UTILIZATION IS 95.80% ----------------- MCSCF CALCULATION ----------------- ----- NUCLEAR ENERGY ----- = 2644.9436099003 ----------------------- ---------------------------- GUGA DISTINCT ROW TABLE WRITTEN BY B.R.BROOKS,P.SAXE ----------------------- ---------------------------- GROUP=C1 NPRT= 0 FORS= T INTACT= F FOCI= F MXNINT= 50000 SOCI= F MXNEME= 10000 IEXCIT= 0 -CORE- -INTERNAL- -EXTERNAL- NFZC= 0 NDOC= 4 NEXT= 0 NMCC= 109 NAOS= 0 NFZV= 0 NBOS= 0 NALP= 0 NVAL= 3 THE MAXIMUM ELECTRON EXCITATION WILL BE 6 SYMMETRIES FOR THE 109 CORE, 7 ACTIVE, 0 EXTERNAL MO-S ARE CORE= A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A ACTIVE= A A A A A A A DOC DOC DOC DOC VAL VAL VAL MOLECULAR CHARGE = 0 NUMBER OF ALPHA ELECTRONS = 113 NUMBER OF BETA ELECTRONS = 113 THE ELECTRONIC STATE IS 1-A THE DISTINCT ROW TABLE HAS 40 ROWS. THE WAVEFUNCTION CONTAINS 490 WALKS (CSF-S). TOTAL NUMBER OF INTEGRALS = 504 NUMBER OF INTEGRALS/GROUP = 504 NUMBER OF INTEGRAL GROUPS = 1 MAXIMUM RECORD SIZES ARE 500 FOR UNIT 11 490 FOR UNIT 12 30001 FOR UNIT 15 30001 FOR UNIT 16 ...... END OF -DRT- GENERATION ...... CPU 0: STEP CPU TIME= 2.48 TOTAL CPU TIME= 7.1 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 7.4 SECONDS, CPU UTILIZATION IS 96.90% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION SCHWARZ INEQUALITY OVERHEAD: 84399 INTEGRALS, T= 0.09 -------------------------------------------- PARTIAL TWO ELECTRON INTEGRAL TRANSFORMATION -------------------------------------------- NUMBER OF CORE MOLECULAR ORBITALS = 109 NUMBER OF OCCUPIED MOLECULAR ORBITALS = 116 TOTAL NUMBER OF MOLECULAR ORBITALS = 450 TOTAL NUMBER OF ATOMIC ORBITALS = 450 THRESHOLD FOR KEEPING TRANSFORMED 2E- INTEGRALS = 1.000E-09 ------------------------------- ------------------------------ DISTRIBUTED DATA TRANSFORMATION PROGRAM WRITTEN BY G. FLETCHER ------------------------------- ------------------------------ THE DISTRIBUTED MEMORY REQUIRED FOR THIS STEP IS MEMDDI= 2372 MWORDS CREATING DISTRIBUTED STORAGE FOR [VIR OCC|VIR OCC] INTEGRALS DDI_CREATE: [ 1] SIZE: 202500 BY 6786 CREATING DISTRIBUTED STORAGE FOR [VIR OCC|OCC OCC] INTEGRALS DDI_CREATE: [ 2] SIZE: 334 BY 787176 CREATING DISTRIBUTED STORAGE FOR [OCC OCC|OCC OCC] INTEGRALS DDI_CREATE: [ 3] SIZE: 6786 BY 6786 CREATING DISTRIBUTED STORAGE FOR [VIR VIR|OCC OCC] INTEGRALS DDI_CREATE: [ 4] SIZE: 101475 BY 6786 FOR 56 PROCESSORS, THE REPLICATED MEMORY NEEDED IS 2620710 WORDS. SCHWARZ INEQUALITY OVERHEAD: 84399 INTEGRALS, T= 0.01 DIRECT 4-INDEX TRANSFORMATION SCHWARZ INEQUALITY TEST SKIPPED 9859601 INTEGRAL BLOCKS ----- FROZEN CORE ENERGY = -4514.8382088712 ... END OF INTEGRAL TRANSFORMATION ... CPU 0: STEP CPU TIME= 232.60 TOTAL CPU TIME= 239.7 ( 4.0 MIN) TOTAL WALL CLOCK TIME= 240.0 SECONDS, CPU UTILIZATION IS 99.90% ------------------------ GUGA-CI INTEGRAL SORTING ------------------------ 56913 WORDS NEEDED TO SORT 504 GUGA INTEGRALS IN MEMORY 100000000 WORDS ARE AVAILABLE CHOOSING IN-MEMORY SORTING... IN CORE ALGORITHM SORTED 28 NON-ZERO 1E- INTEGRALS IN CORE ALGORITHM SORTED 372 NON-ZERO 2E- INTEGRALS ...... END OF INTEGRAL SORTING ...... CPU 0: STEP CPU TIME= 0.08 TOTAL CPU TIME= 239.8 ( 4.0 MIN) TOTAL WALL CLOCK TIME= 240.1 SECONDS, CPU UTILIZATION IS 99.90% ------------------------- --------------------------------------- ENERGY MATRIX CALCULATION WRITTEN BY B.R.BROOKS,W.D.LAIDIG,P.SAXE ------------------------- --------------------------------------- COMPUTING THE HAMILTONIAN FOR THE 490 CSF-S... 55420 IS THE TOTAL NUMBER OF GENERATED LOOPS 55420 WERE CREATED BY THE LOOP-DRIVEN ALGORITHM 0 WERE CREATED IMPLICITLY 37814 IS THE TOTAL NUMBER OF PROCESSED LOOPS 2398 DIAGONAL LOOPS ARE STORED ON WORK15 IN 1 BUFFERS OF 10000 ELEMENTS. 35416 OFF DIAGONAL LOOPS ARE STORED ON WORK16 IN 1 BUFFERS OF 10000 ELEMENTS. ...... END OF ENERGY MATRIX CALCULATION ...... CPU 0: STEP CPU TIME= 0.11 TOTAL CPU TIME= 239.9 ( 4.0 MIN) TOTAL WALL CLOCK TIME= 240.2 SECONDS, CPU UTILIZATION IS 99.88% ----------------------------------------- DAVIDSON METHOD CI-MATRIX DIAGONALIZATION WRITTEN BY STEVE ELBERT ----------------------------------------- NUMBER OF STATES REQUESTED = 6 MAX. NUMB. OF EXPAN. VEC = 30 MAX. NUMB. IMPROVED STATES = 6 MAX. NUMB. OF ITERATIONS = 500 CONVERGENCE CRITERION = 1.0E-05 CHOOSING TO SOLVE SECULAR EQUATION IN MEMORY NUMBER OF WORDS AVAILABLE = 100000000 NUMBER OF WORDS USED = 190785 ENERGY MATRIX BUFFER SIZE = 10000 ITER. NO.JUST IMPROVED ENERGY AND STATE 0 50(MAX.TOL.STATE) -1876.983543626 1 -1876.854775182 2 -1876.853547845 3 -1876.850948908 4 -1876.848313950 5 -1876.847980766 6 1 11 0.98968530 3 -1876.983551412 1 -1876.868660856 2 -1876.858349295 3 -1876.854984630 4 -1876.853674896 5 -1876.851075883 6 2 10 0.31098214 2 -1876.983551488 1 -1876.886569488 2 -1876.875372033 3 -1876.871150654 4 -1876.868611837 5 -1876.855016608 6 3 9 0.24886295 2 -1876.983551491 1 -1876.892010692 2 -1876.886244632 3 -1876.882821443 4 -1876.875850693 5 -1876.855016935 6 4 8 0.15177709 3 -1876.983551491 1 -1876.892870861 2 -1876.890440846 3 -1876.886965482 4 -1876.875934436 5 -1876.855016947 6 5 7 0.05834301 3 -1876.983551491 1 -1876.892881872 2 -1876.890850074 3 -1876.886983412 4 -1876.875935630 5 -1876.855016947 6 6 5 0.05582995 3 -1876.983551491 1 -1876.892882184 2 -1876.891118717 3 -1876.886983973 4 -1876.875935678 5 -1876.855016947 6 7 5 0.07478865 2 -1876.983551491 1 -1876.893178276 2 -1876.892882205 3 -1876.886984285 4 -1876.875935682 5 -1876.855016947 6 8 4 0.02843067 2 -1876.983551491 1 -1876.893360556 2 -1876.892882206 3 -1876.886984442 4 -1876.875935683 5 -1876.855016947 6 9 4 0.01294779 2 -1876.983551491 1 -1876.893378969 2 -1876.892882206 3 -1876.886984578 4 -1876.875935683 5 -1876.855016947 6 10 4 0.00266365 2 -1876.983551491 1 -1876.893381010 2 -1876.892882206 3 -1876.886984612 4 -1876.875935683 5 -1876.855016947 6 11 2 0.00046254 2 -1876.983551491 1 -1876.893381076 2 -1876.892882206 3 -1876.886984613 4 -1876.875935683 5 -1876.855016947 6 12 2 0.00012519 2 -1876.983551491 1 -1876.893381079 2 -1876.892882206 3 -1876.886984613 4 -1876.875935683 5 -1876.855016947 6 13 2 0.00005470 2 -1876.983551491 1 -1876.893381080 2 -1876.892882206 3 -1876.886984613 4 -1876.875935683 5 -1876.855016947 6 14 1 0.00001313 2 -1876.983551491 1 -1876.893381080 2 -1876.892882206 3 -1876.886984613 4 -1876.875935683 5 -1876.855016947 6 15 1 0.00000567 2 -1876.983551491 1 -1876.893381080 2 -1876.892882206 3 -1876.886984613 4 -1876.875935683 5 -1876.855016947 6 SOLUTION FOUND WITH INDIRECT METHOD STATE # 1 ENERGY = -1876.983551491 CSF COEF OCCUPANCY (IGNORING CORE) --- ---- --------- --------- ----- 1 0.999965 2222000 STATE # 2 ENERGY = -1876.893381080 CSF COEF OCCUPANCY (IGNORING CORE) --- ---- --------- --------- ----- 4 -0.065726 2122001 17 -0.063712 2212010 107 0.992958 2212100 109 0.055645 1222100 STATE # 3 ENERGY = -1876.892882206 CSF COEF OCCUPANCY (IGNORING CORE) --- ---- --------- --------- ----- 3 -0.060462 2212001 106 -0.636004 2221100 108 0.767279 2122100 STATE # 4 ENERGY = -1876.886984613 CSF COEF OCCUPANCY (IGNORING CORE) --- ---- --------- --------- ----- 16 -0.104421 2221010 18 -0.090410 2122010 106 0.762886 2221100 108 0.628227 2122100 STATE # 5 ENERGY = -1876.875935683 CSF COEF OCCUPANCY (IGNORING CORE) --- ---- --------- --------- ----- 17 0.050508 2212010 19 -0.085289 1222010 107 -0.051849 2212100 109 0.991929 1222100 STATE # 6 ENERGY = -1876.855016947 CSF COEF OCCUPANCY (IGNORING CORE) --- ---- --------- --------- ----- 2 0.489973 2221001 4 0.663032 2122001 17 -0.561513 2212010 19 0.051390 1222010 ...... END OF CI-MATRIX DIAGONALIZATION ...... CPU 0: STEP CPU TIME= 0.15 TOTAL CPU TIME= 240.1 ( 4.0 MIN) TOTAL WALL CLOCK TIME= 240.4 SECONDS, CPU UTILIZATION IS 99.87% ------------------------------------- 2-PARTICLE DENSITY MATRIX CALCULATION ------------------------------------- 2 BODY DENSITY IS AN AVERAGE OF 1 STATE(S). STATE WEIGHT ENERGY 1 1.000000 -1876.9835514908 55420 -DM2- LOOPS WERE GENERATED 55420 WERE CREATED BY THE LOOP-DRIVEN ALGORITHM 0 WERE CREATED IMPLICITLY 1 RECORDS OF LENGTH 50000 WRITTEN TO FILE 15 ...... END OF 2-PARTICLE DENSITY MATRIX CALCULATION ...... CPU 0: STEP CPU TIME= 0.09 TOTAL CPU TIME= 240.2 ( 4.0 MIN) TOTAL WALL CLOCK TIME= 240.5 SECONDS, CPU UTILIZATION IS 99.87% ---------------------------------- 2-PARTICLE DENSITY MATRIX LABELING ---------------------------------- 103244 WORDS NEEDED TO LABEL DM2 MATRIX 1 RECORDS OF LENGTH 50000 READ FROM FILE 15 1 RECORDS OF LENGTH 15000 WRITTEN TO FILE 16 ...... END OF 2-PARTICLE DENSITY MATRIX LABELING ...... CPU 0: STEP CPU TIME= 0.04 TOTAL CPU TIME= 240.2 ( 4.0 MIN) TOTAL WALL CLOCK TIME= 240.5 SECONDS, CPU UTILIZATION IS 99.86% -------------- -DM2- ORDERING -------------- 30435 WORDS NEEDED ( 100000000 AVAILABLE) TO ORDER DM2 IN MEMORY CHOOSING IN MEMORY ORDERING... 1 RECORDS OF LENGTH 15000 READ FROM FILE 16 287 DM2 VALUES IN 1 RECORDS OF LENGTH 15000 WRITTEN TO FILE 15 ...... END OF -DM2- ORDERING ...... CPU 0: STEP CPU TIME= 0.00 TOTAL CPU TIME= 240.2 ( 4.0 MIN) TOTAL WALL CLOCK TIME= 240.6 SECONDS, CPU UTILIZATION IS 99.86% -------------------------------- ----------------------------- MCHF NEWTON-RAPHSON OPTIMIZATION CODE WRITTEN BY MICHEL DUPUIS -------------------------------- ----------------------------- PARALLEL VERSION WRITTEN BY G. FLETCHER (ELORET) NASA ADVANCED SUPERCOMPUTING DIVISION, AMES RESEARCH CENTER GRAD= 2.411099E-09 FOR ORB. ROTATION I,J= 114 110 EXCEEDS TOLERANCE. GRAD= 5.100530E-09 FOR ORB. ROTATION I,J= 114 111 EXCEEDS TOLERANCE. GRAD= 1.111630E-09 FOR ORB. ROTATION I,J= 114 112 EXCEEDS TOLERANCE. GRAD= 4.533571E-09 FOR ORB. ROTATION I,J= 115 110 EXCEEDS TOLERANCE. GRAD= 1.254333E-08 FOR ORB. ROTATION I,J= 115 111 EXCEEDS TOLERANCE. GRAD= 5.726060E-09 FOR ORB. ROTATION I,J= 115 112 EXCEEDS TOLERANCE. GRAD= 5.997395E-09 FOR ORB. ROTATION I,J= 115 113 EXCEEDS TOLERANCE. GRAD= 7.231973E-09 FOR ORB. ROTATION I,J= 116 110 EXCEEDS TOLERANCE. GRAD= 9.037031E-09 FOR ORB. ROTATION I,J= 116 111 EXCEEDS TOLERANCE. GRAD= 8.223345E-09 FOR ORB. ROTATION I,J= 116 112 EXCEEDS TOLERANCE. GRAD= 6.581579E-09 FOR ORB. ROTATION I,J= 116 113 EXCEEDS TOLERANCE. NUMBER OF INDEPENDENT ORBITAL ROTATION PARAMETERS = 35025 ..... DONE SOLVING NEWTON-RAPHSON EQUATIONS ..... CPU 0: STEP CPU TIME= 64.36 TOTAL CPU TIME= 304.6 ( 5.1 MIN) TOTAL WALL CLOCK TIME= 333.8 SECONDS, CPU UTILIZATION IS 91.23% DDI_DESTROY: [ 4] DDI_DESTROY: [ 3] DDI_DESTROY: [ 2] DDI_DESTROY: [ 1] ..... DONE WITH NTN-RPH ORBITAL ROTATIONS ..... CPU 0: STEP CPU TIME= 0.47 TOTAL CPU TIME= 305.0 ( 5.1 MIN) TOTAL WALL CLOCK TIME= 334.3 SECONDS, CPU UTILIZATION IS 91.24% MAXIMUM MEMORY USED BY NTN-RPH CODE WAS 4506907 WORDS. ITER TOTAL ENERGY DEL(E) LAGRANGIAN ASYMMETRY SQCDF MICIT DAMP 1 -1876.983551491 -0.983551491 0.000090 119 112 5.000E-01 1 0.0000 2 -1876.983916665 -0.000365175 0.000411 322 115 5.000E-01 1 0.0000 3 -1876.985814294 -0.001897628 0.001070 322 115 5.000E-01 1 0.0000 4 -1876.992870801 -0.007056507 0.003812 134 115 5.000E-01 1 0.0000 5 -1877.011814430 -0.018943629 0.007529 135 116 2.971E-01 1 0.0000 6 -1877.030393946 -0.018579516 0.006498 250 112 4.246E-01 1 0.0175 7 -1877.052658083 -0.022264137 0.009225 136 114 3.454E-01 1 0.0175 8 -1877.072604385 -0.019946302 0.008749 247 110 2.000E-01 1 0.0169 9 -1877.080963127 -0.008358742 0.006355 247 110 1.546E-01 1 0.0030 10 -1877.083381120 -0.002417993 0.005487 250 112 1.058E-01 1 0.0000 11 -1877.084376766 -0.000995647 0.004122 250 112 6.756E-02 1 0.0000 12 -1877.084862548 -0.000485781 0.002614 250 112 1.455E-02 1 0.0000 13 -1877.085100657 -0.000238109 0.001844 250 112 2.006E-03 1 0.0000 14 -1877.085225719 -0.000125063 0.001329 250 112 7.453E-04 1 0.0000 15 -1877.085295861 -0.000070141 0.000956 133 109 4.206E-04 1 0.0000 16 -1877.085335663 -0.000039802 0.000704 247 110 2.555E-04 1 0.0000 17 -1877.085358352 -0.000022689 0.000532 247 110 1.585E-04 1 0.0000 18 -1877.085371344 -0.000012992 0.000402 247 110 9.915E-05 1 0.0000 19 -1877.085378820 -0.000007476 0.000311 250 110 6.214E-05 1 0.0000 20 -1877.085383144 -0.000004324 0.000242 250 110 3.897E-05 1 0.0000 21 -1877.085385658 -0.000002514 0.000188 250 110 2.442E-05 1 0.0000 22 -1877.085387128 -0.000001470 0.000146 250 110 1.527E-05 1 0.0000 23 -1877.085387990 -0.000000862 0.000114 250 110 9.490E-06 1 0.0000 24 -1877.085388499 -0.000000509 0.000089 250 110 6.022E-06 1 0.0000 25 -1877.085388802 -0.000000303 0.000069 250 110 3.716E-06 1 0.0000 26 -1877.085388982 -0.000000180 0.000054 250 110 2.346E-06 1 0.0000 27 -1877.085389091 -0.000000108 0.000042 250 110 1.449E-06 1 0.0000 28 -1877.085389156 -0.000000065 0.000033 250 110 8.924E-07 1 0.0000 29 -1877.085389195 -0.000000040 0.000026 250 110 5.977E-07 1 0.0000 30 -1877.085389221 -0.000000025 0.000020 250 110 3.746E-07 1 0.0000 31 -1877.085389237 -0.000000017 0.000016 250 110 2.545E-07 1 0.0000 32 -1877.085389250 -0.000000013 0.000012 250 110 2.012E-07 1 0.0000 33 -1877.085389264 -0.000000013 0.000010 250 110 1.903E-07 1 0.0000 34 -1877.085389281 -0.000000017 0.000010 253 114 2.612E-07 1 0.0000 35 -1877.085389308 -0.000000027 0.000013 253 114 3.929E-07 1 0.0000 36 -1877.085389353 -0.000000046 0.000018 253 114 6.599E-07 1 0.0000 37 -1877.085389433 -0.000000080 0.000024 253 114 1.149E-06 1 0.0000 38 -1877.085389574 -0.000000141 0.000032 253 114 2.031E-06 1 0.0000 39 -1877.085389824 -0.000000250 0.000042 253 114 3.597E-06 1 0.0000 40 -1877.085390269 -0.000000444 0.000056 253 114 6.391E-06 1 0.0000 41 -1877.085391059 -0.000000790 0.000075 253 114 1.136E-05 1 0.0000 42 -1877.085392462 -0.000001403 0.000100 253 114 2.018E-05 1 0.0000 43 -1877.085394951 -0.000002490 0.000133 253 114 3.584E-05 1 0.0000 44 -1877.085399366 -0.000004414 0.000177 253 114 6.364E-05 1 0.0000 45 -1877.085407175 -0.000007810 0.000236 253 114 1.133E-04 1 0.0000 46 -1877.085420961 -0.000013786 0.000313 253 114 2.006E-04 1 0.0000 47 -1877.085445108 -0.000024147 0.000412 253 114 3.566E-04 1 0.0000 48 -1877.085486923 -0.000041815 0.000538 253 114 6.320E-04 1 0.0000 49 -1877.085557868 -0.000070945 0.000693 253 114 1.139E-03 1 0.0000 50 -1877.085674289 -0.000116420 0.000876 137 114 2.185E-03 1 0.0000 51 -1877.085855693 -0.000181404 0.001072 137 114 5.134E-03 1 0.0000 52 -1877.086119753 -0.000264060 0.001257 137 114 1.823E-02 1 0.0000 53 -1877.086487051 -0.000367298 0.001432 137 114 6.305E-02 1 0.0000 54 -1877.087032099 -0.000545048 0.001656 137 114 5.767E-02 1 0.0000 55 -1877.087779250 -0.000747151 0.001759 137 114 4.837E-02 1 0.0000 56 -1877.088579393 -0.000800143 0.001603 137 114 3.081E-02 1 0.0000 57 -1877.089186190 -0.000606797 0.001233 137 114 1.753E-02 1 0.0000 58 -1877.089528578 -0.000342388 0.000835 137 114 1.410E-02 1 0.0000 59 -1877.089699066 -0.000170489 0.000547 137 114 7.532E-02 1 0.0000 60 -1877.089860277 -0.000161211 0.000591 247 110 4.936E-01 1 0.0000 61 -1877.090367550 -0.000507273 0.000791 342 114 1.152E-01 1 0.0000 62 -1877.090701627 -0.000334077 0.000406 342 114 9.227E-03 1 0.0000 63 -1877.090745226 -0.000043599 0.000218 137 88 3.466E-04 1 0.0000 64 -1877.090748777 -0.000003550 0.000156 137 88 1.315E-05 1 0.0000 65 -1877.090749768 -0.000000991 0.000117 137 88 2.399E-06 1 0.0000 66 -1877.090750270 -0.000000503 0.000088 137 88 1.185E-06 1 0.0000 67 -1877.090750550 -0.000000279 0.000067 137 88 6.706E-07 1 0.0000 68 -1877.090750708 -0.000000158 0.000051 137 88 3.848E-07 1 0.0000 69 -1877.090750799 -0.000000091 0.000039 137 88 2.210E-07 1 0.0000 70 -1877.090750851 -0.000000052 0.000029 137 88 1.273E-07 1 0.0000 71 -1877.090750881 -0.000000030 0.000022 137 88 7.338E-08 1 0.0000 72 -1877.090750898 -0.000000017 0.000017 137 88 4.259E-08 1 0.0000 73 -1877.090750908 -0.000000010 0.000013 137 88 2.415E-08 1 0.0000 74 -1877.090750914 -0.000000006 0.000010 137 88 1.443E-08 1 0.0000 75 -1877.090750917 -0.000000003 0.000008 137 88 7.897E-09 1 0.0000 76 -1877.090750919 -0.000000002 0.000006 137 88 4.974E-09 1 0.0000 77 -1877.090750920 -0.000000001 0.000004 137 88 2.653E-09 1 0.0000 78 -1877.090750921 -0.000000001 0.000003 137 88 2.178E-09 1 0.0000 79 -1877.090750921 0.000000000 0.000003 137 88 7.841E-10 1 0.0000 80 -1877.090750921 0.000000000 0.000002 137 88 6.185E-10 1 0.0000 81 -1877.090750921 0.000000000 0.000001 137 88 3.348E-10 1 0.0000 82 -1877.090750921 0.000000000 0.000001 137 88 1.991E-10 1 0.0000 83 -1877.090750921 0.000000000 0.000001 137 88 1.075E-10 1 0.0000 84 -1877.090750921 0.000000000 0.000001 137 88 1.093E-10 1 0.0000 85 -1877.090750921 0.000000000 0.000001 445 98 3.504E-11 1 0.0000 86 -1877.090750922 0.000000000 0.000001 445 98 3.224E-11 1 0.0000 87 -1877.090750922 0.000000000 0.000001 445 98 3.295E-11 1 0.0000 88 -1877.090750922 0.000000000 0.000001 445 98 9.257E-12 1 0.0000 89 -1877.090750922 0.000000000 0.000001 445 98 1.015E-11 1 0.0000 90 -1877.090750922 0.000000000 0.000001 445 98 3.042E-12 1 0.0000 91 -1877.090750922 0.000000000 0.000001 445 98 2.572E-12 1 0.0000 92 -1877.090750922 0.000000000 0.000001 445 98 1.988E-12 1 0.0000 93 -1877.090750922 0.000000000 0.000001 445 98 9.683E-13 1 0.0000 94 -1877.090750922 0.000000000 0.000001 445 98 9.455E-13 1 0.0000 95 -1877.090750922 0.000000000 0.000001 445 98 9.067E-13 1 0.0000 96 -1877.090750922 0.000000000 0.000001 445 98 6.406E-13 1 0.0000 97 -1877.090750922 0.000000000 0.000001 445 98 3.564E-13 1 0.0000 98 -1877.090750922 0.000000000 0.000001 445 98 1.465E-11 1 0.0000 99 -1877.090750922 0.000000000 0.000001 445 98 3.262E-13 1 0.0000 100 -1877.090750922 0.000000000 0.000001 445 98 2.363E-13 1 0.0000 101 -1877.090750922 0.000000000 0.000001 445 98 2.770E-13 1 0.0000 102 -1877.090750922 0.000000000 0.000001 445 98 2.454E-13 1 0.0000 103 -1877.090750922 0.000000000 0.000001 445 98 4.639E-13 1 0.0000 104 -1877.090750922 0.000000000 0.000001 445 98 2.884E-13 1 0.0000 105 -1877.090750922 0.000000000 0.000001 445 98 1.183E-13 1 0.0000 106 -1877.090750922 0.000000000 0.000001 445 98 1.753E-12 1 0.0000 107 -1877.090750922 0.000000000 0.000001 445 98 1.033E-13 1 0.0000 108 -1877.090750922 0.000000000 0.000001 445 98 3.608E-12 1 0.0000 109 -1877.090750922 0.000000000 0.000001 445 98 9.538E-14 1 0.0000 110 -1877.090750922 0.000000000 0.000001 445 98 4.694E-14 1 0.0000 111 -1877.090750922 0.000000000 0.000001 445 98 2.078E-13 1 0.0000 112 -1877.090750922 0.000000000 0.000001 445 98 6.400E-14 1 0.0000 113 -1877.090750922 0.000000000 0.000001 445 98 2.229E-12 1 0.0000 114 -1877.090750922 0.000000000 0.000001 445 98 4.133E-14 1 0.0000 115 -1877.090750922 0.000000000 0.000001 445 98 2.181E-14 1 0.0000 116 -1877.090750922 0.000000000 0.000001 445 98 2.645E-14 1 0.0000 117 -1877.090750922 0.000000000 0.000001 445 98 3.350E-14 1 0.0000 118 -1877.090750922 0.000000000 0.000001 445 98 4.089E-14 1 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1.075E-14 1 0.0000 134 -1877.090750922 0.000000000 0.000001 445 98 9.727E-15 1 0.0000 135 -1877.090750922 0.000000000 0.000001 445 98 9.910E-15 1 0.0000 136 -1877.090750922 0.000000000 0.000001 445 98 1.046E-14 1 0.0000 137 -1877.090750922 0.000000000 0.000001 445 98 8.735E-15 1 0.0000 138 -1877.090750922 0.000000000 0.000001 445 98 8.398E-15 1 0.0000 139 -1877.090750922 0.000000000 0.000001 445 98 7.754E-15 1 0.0000 140 -1877.090750922 0.000000000 0.000001 445 98 8.091E-15 1 0.0000 141 -1877.090750922 0.000000000 0.000001 445 98 7.118E-15 1 0.0000 142 -1877.090750922 0.000000000 0.000001 445 98 7.496E-15 1 0.0000 143 -1877.090750922 0.000000000 0.000001 445 98 7.641E-15 1 0.0000 144 -1877.090750922 0.000000000 0.000001 445 98 6.755E-15 1 0.0000 145 -1877.090750922 0.000000000 0.000001 445 98 7.268E-15 1 0.0000 146 -1877.090750922 0.000000000 0.000001 445 98 7.566E-15 1 0.0000 147 -1877.090750922 0.000000000 0.000001 445 98 6.893E-15 1 0.0000 148 -1877.090750922 0.000000000 0.000001 445 98 7.159E-15 1 0.0000 149 -1877.090750922 0.000000000 0.000001 445 98 6.375E-15 1 0.0000 150 -1877.090750922 0.000000000 0.000001 445 98 7.127E-15 1 0.0000 151 -1877.090750922 0.000000000 0.000001 445 98 6.399E-15 1 0.0000 152 -1877.090750922 0.000000000 0.000001 445 98 5.149E-15 1 0.0000 153 -1877.090750922 0.000000000 0.000001 445 98 5.773E-15 1 0.0000 154 -1877.090750922 0.000000000 0.000001 445 98 6.356E-15 1 0.0000 155 -1877.090750922 0.000000000 0.000001 445 98 4.073E-15 1 0.0000 156 -1877.090750922 0.000000000 0.000001 445 98 4.519E-15 1 0.0000 157 -1877.090750922 0.000000000 0.000001 445 98 3.865E-15 1 0.0000 158 -1877.090750922 0.000000000 0.000001 445 98 3.101E-15 1 0.0000 159 -1877.090750922 0.000000000 0.000001 445 98 5.149E-15 1 0.0000 160 -1877.090750922 0.000000000 0.000001 445 98 3.502E-15 1 0.0000 161 -1877.090750922 0.000000000 0.000001 445 98 4.895E-15 1 0.0000 162 -1877.090750922 0.000000000 0.000001 445 98 2.829E-15 1 0.0000 163 -1877.090750922 0.000000000 0.000001 445 98 4.881E-15 1 0.0000 164 -1877.090750922 0.000000000 0.000001 445 98 3.687E-15 1 0.0000 165 -1877.090750922 0.000000000 0.000001 445 98 3.298E-15 1 0.0000 166 -1877.090750922 0.000000000 0.000001 445 98 2.503E-15 1 0.0000 167 -1877.090750922 0.000000000 0.000001 445 98 2.590E-15 1 0.0000 168 -1877.090750922 0.000000000 0.000001 445 98 2.310E-15 1 0.0000 169 -1877.090750922 0.000000000 0.000001 445 98 2.253E-15 1 0.0000 170 -1877.090750922 0.000000000 0.000001 445 98 1.652E-15 1 0.0000 171 -1877.090750922 0.000000000 0.000001 445 98 1.620E-15 1 0.0000 172 -1877.090750922 0.000000000 0.000001 445 98 1.085E-15 1 0.0000 173 -1877.090750922 0.000000000 0.000001 445 98 1.213E-15 1 0.0000 174 -1877.090750922 0.000000000 0.000001 445 98 1.216E-15 1 0.0000 175 -1877.090750922 0.000000000 0.000001 445 98 1.212E-15 1 0.0000 176 -1877.090750922 0.000000000 0.000001 445 98 9.695E-16 1 0.0000 177 -1877.090750922 0.000000000 0.000001 445 98 2.186E-16 1 0.0000 178 -1877.090750922 0.000000000 0.000001 445 98 7.316E-16 1 0.0000 179 -1877.090750922 0.000000000 0.000001 445 98 3.711E-16 1 0.0000 180 -1877.090750922 0.000000000 0.000001 445 98 4.699E-16 1 0.0000 181 -1877.090750922 0.000000000 0.000001 445 98 4.664E-16 1 0.0000 182 -1877.090750922 0.000000000 0.000001 445 98 9.411E-16 1 0.0000 183 -1877.090750922 0.000000000 0.000001 445 98 7.812E-16 1 0.0000 184 -1877.090750922 0.000000000 0.000001 445 98 1.193E-15 1 0.0000 185 -1877.090750922 0.000000000 0.000001 445 98 8.132E-16 1 0.0000 186 -1877.090750922 0.000000000 0.000001 445 98 6.802E-16 1 0.0000 187 -1877.090750922 0.000000000 0.000001 445 98 5.653E-16 1 0.0000 188 -1877.090750922 0.000000000 0.000001 445 98 1.431E-16 1 0.0000 189 -1877.090750922 0.000000000 0.000001 445 98 5.843E-16 1 0.0000 190 -1877.090750922 0.000000000 0.000001 445 98 9.230E-16 1 0.0000 191 -1877.090750922 0.000000000 0.000001 445 98 7.023E-16 1 0.0000 192 -1877.090750922 0.000000000 0.000001 445 98 5.404E-16 1 0.0000 193 -1877.090750922 0.000000000 0.000001 445 98 6.433E-16 1 0.0000 194 -1877.090750922 0.000000000 0.000001 445 98 4.898E-16 1 0.0000 195 -1877.090750922 0.000000000 0.000001 445 98 1.115E-15 1 0.0000 196 -1877.090750922 0.000000000 0.000001 445 98 5.684E-16 1 0.0000 197 -1877.090750922 0.000000000 0.000001 445 98 7.051E-16 1 0.0000 198 -1877.090750922 0.000000000 0.000001 445 98 2.823E-16 1 0.0000 199 -1877.090750922 0.000000000 0.000001 445 98 8.243E-16 1 0.0000 200 -1877.090750922 0.000000000 0.000001 445 98 2.622E-16 1 0.0000 EXCESSIVE NUMBER OF ITERATIONS... MCSCF IS NOT CONVERGED! A $VEC GROUP OF CURRENT MO-S IS IN THE PUNCH FILE USE THIS WITH GUESS=MOREAD TO RESTART THIS RUN FINAL MCSCF ENERGY IS 0.0000000000 AFTER 200 ITERATIONS -MCCI- BASED ON OPTIMIZED ORBITALS ---------------------------------- PLEASE NOTE: IF THE ACTIVE ORBITALS ARE CANONICALIZED BELOW, THE FOLLOWING CI EXPANSION COEFFICIENTS AND THE DENSITY DO NOT CORRESPOND TO THE PRINTED ORBITALS. THE PRINTED EXPANSIONS MATCH THE ORBITALS USED DURING THE LAST ITERATION. IF YOU WISH TO SEE CI EXPANSIONS BASED ON THE CANONICAL (OR NATURAL) ORBITALS, YOU MUST RUN A CI CALCULATION WITH THAT ORBITAL CHOICE READ IN $VEC. STATE # 1 ENERGY = -1877.090750922 CSF COEF OCCUPANCY (IGNORING CORE) --- ---- --------- --------- ----- 1 0.892368 2222000 3 0.125483 2212001 10 -0.094671 2202002 13 -0.089459 2022002 18 -0.125157 2122010 27 0.050209 2211011 31 0.189146 2112011 60 -0.105106 2202020 63 -0.090188 2022020 106 -0.084694 2221100 109 -0.077055 1222100 192 0.053659 2211110 316 -0.087408 2220200 319 -0.096369 1221200 325 -0.053305 0222200 STATE # 2 ENERGY = -1876.872434581 CSF COEF OCCUPANCY (IGNORING CORE) --- ---- --------- --------- ----- 2 0.336061 2221001 3 0.097934 2212001 4 -0.107732 2122001 5 0.256770 1222001 16 0.435087 2221010 18 -0.069028 2122010 19 0.333189 1222010 21 -0.069311 2121011 42 0.050175 2201012 43 0.064618 2111012 45 0.051795 2021012 73 -0.075194 2111021 106 -0.101234 2221100 107 0.430796 2212100 108 -0.395224 2122100 109 -0.075914 1222100 113 -0.066040 2112101 138 0.050788 2102102 141 0.051389 2012102 149 0.070390 2112110 168 -0.065969 2102111 171 -0.062610 2012111 253 0.055376 2102120 256 0.053688 2012120 STATE # 3 ENERGY = -1876.855498556 CSF COEF OCCUPANCY (IGNORING CORE) --- ---- --------- --------- ----- 2 -0.141564 2221001 3 0.064883 2212001 5 -0.113729 1222001 10 -0.079126 2202002 11 0.057268 2112002 16 -0.228973 2221010 17 -0.378023 2212010 18 0.403374 2122010 19 -0.187626 1222010 23 -0.079423 2112011 27 -0.060238 2211011 30 -0.138611 2202011 33 0.122141 2022011 51 -0.074369 2012012 57 0.068330 2211020 60 0.260778 2202020 63 -0.196955 2022020 64 0.063269 1122020 81 0.072654 2012021 106 -0.270756 2221100 107 0.272087 2212100 108 -0.268766 2122100 109 -0.196851 1222100 111 0.062466 2121101 115 -0.053922 1122101 117 0.074681 2211101 120 0.052170 2202101 123 -0.050648 2022101 146 -0.050152 2211110 147 -0.056782 2121110 162 0.051817 2201111 192 -0.073682 2211110 195 -0.069255 2202110 248 -0.054653 2111120 STATE # 4 ENERGY = -1876.854046501 CSF COEF OCCUPANCY (IGNORING CORE) --- ---- --------- --------- ----- 2 -0.103530 2221001 3 0.237056 2212001 4 -0.223212 2122001 5 -0.076479 1222001 16 -0.333324 2221010 17 0.276584 2212010 18 -0.232262 2122010 19 -0.255033 1222010 23 -0.079827 2112011 27 -0.066419 2211011 32 -0.057541 1212011 48 0.057332 2102012 51 0.061276 2012012 58 0.069896 2121020 78 -0.060958 2102021 81 -0.063026 2012021 106 0.363819 2221100 107 0.333114 2212100 108 -0.319359 2122100 109 0.275447 1222100 149 0.059367 2112110 165 -0.050321 2021111 168 -0.055714 2102111 248 0.055212 2111120 STATE # 5 ENERGY = -1876.850727665 CSF COEF OCCUPANCY (IGNORING CORE) --- ---- --------- --------- ----- 2 0.230544 2221001 3 0.349915 2212001 4 -0.277584 2122001 5 0.159771 1222001 10 -0.133754 2202002 16 0.109772 2221010 18 0.093632 2122010 19 0.052504 1222010 21 -0.056010 2121011 23 -0.264350 2112011 24 0.059338 1212011 30 -0.087182 2202011 33 0.101370 2022011 48 0.064142 2102012 57 0.083447 2211020 58 -0.064381 2121020 60 0.324319 2202020 63 -0.222631 2022020 78 -0.060809 2102021 106 0.200571 2221100 107 -0.301989 2212100 108 0.207122 2122100 109 0.170006 1222100 111 0.066353 2121101 113 0.089691 2112101 114 -0.051528 1212101 116 0.062817 2220101 117 0.125755 2211101 118 0.068953 2121101 122 0.084876 1212101 124 0.065261 1122101 147 -0.052609 2121110 149 -0.091621 2112110 191 -0.063031 2220110 192 -0.147423 2211110 193 -0.080947 2121110 197 -0.098573 1212110 199 -0.080768 1122110 448 0.050585 1201220 STATE # 6 ENERGY = -1876.840932023 CSF COEF OCCUPANCY (IGNORING CORE) --- ---- --------- --------- ----- 2 0.483823 2221001 3 -0.196460 2212001 4 0.188399 2122001 5 0.356011 1222001 8 0.115598 2121002 13 0.055822 2022002 14 0.079323 1122002 16 -0.298357 2221010 17 0.090651 2212010 19 -0.236057 1222010 20 -0.092117 2211011 24 0.063996 1212011 26 -0.063257 2220011 27 -0.144640 2211011 28 -0.186678 2121011 30 0.095443 2202011 32 -0.139108 1212011 33 -0.068786 2022011 34 -0.121941 1122011 43 0.050153 2111012 50 -0.059119 1112012 56 0.057733 2220020 57 0.207487 2211020 58 0.123256 2121020 60 -0.087523 2202020 62 0.174270 1212020 64 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CPU 0: STEP CPU TIME= 57186.57 TOTAL CPU TIME= 57491.6 ( 958.2 MIN) TOTAL WALL CLOCK TIME= 57553.5 SECONDS, CPU UTILIZATION IS 99.89% ---------------------------------------------------------------- PROPERTY VALUES FOR THE MCSCF SELF-CONSISTENT FIELD WAVEFUNCTION ---------------------------------------------------------------- ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -8619.0268516941 TWO ELECTRON ENERGY = 5974.0832417938 NUCLEAR REPULSION ENERGY = 2644.9436099003 ------------------ TOTAL ENERGY = 0.0000000000 ELECTRON-ELECTRON POTENTIAL ENERGY = 5974.0832417938 NUCLEUS-ELECTRON POTENTIAL ENERGY = -9374.1311461887 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 2644.9436099003 ------------------ TOTAL POTENTIAL ENERGY = -755.1042944945 TOTAL KINETIC ENERGY = 755.1042944945 VIRIAL RATIO (V/T) = 1.0000000000 --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES --------------------------------------- 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0.002781 0.000086 0.000005 13 0.000051 0.000150 0.000000 0.000000 0.000187 14 0.052409 0.005825 0.000201 0.000005 0.000019 56 57 58 59 60 2.000000 2.000000 2.000000 2.000000 2.000000 1 -0.000002 0.000000 0.000002 0.000000 -0.000001 2 0.004903 0.000017 0.000236 0.000002 0.000145 3 0.009561 0.000571 0.006129 0.000648 0.001018 4 0.000342 1.996903 0.000228 0.000097 0.000038 5 1.965590 0.000034 0.003564 0.000038 0.000006 6 0.003875 0.000248 1.988612 1.998822 1.994368 7 0.000019 0.000226 0.000115 0.000296 0.003468 8 0.001064 0.000002 0.000080 0.000031 0.000228 9 0.000640 0.000915 0.000065 0.000010 0.000174 10 0.001715 0.000004 0.000127 0.000011 0.000439 11 0.000007 0.000002 0.000008 0.000000 0.000043 12 0.011864 0.000003 0.000727 0.000013 0.000011 13 0.000002 0.001073 0.000085 0.000031 0.000028 14 0.000420 0.000002 0.000023 0.000001 0.000036 61 62 63 64 65 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.000034 0.000018 0.000110 0.000039 0.000019 2 0.001553 0.001528 0.000724 0.003029 0.003637 3 0.470929 1.026620 0.328100 0.716320 0.890013 4 0.000271 0.000637 0.000348 0.000062 0.000258 5 0.001420 0.009773 0.002493 0.000254 0.000100 6 0.036560 0.250877 0.102573 0.979818 0.515301 7 1.457271 0.653183 1.543944 0.164584 0.182653 8 0.009285 0.013523 0.009569 0.005871 0.138511 9 0.006286 0.005066 0.001680 0.001229 0.025316 10 0.012758 0.028353 0.007320 0.126928 0.237581 11 0.001073 0.001149 0.000301 0.000352 0.002742 12 0.001216 0.008297 0.002444 0.000094 0.000145 13 0.000430 0.000667 0.000063 0.000090 0.000092 14 0.000914 0.000311 0.000331 0.001330 0.003633 66 67 68 69 70 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.000017 0.000038 0.000004 0.000203 0.000042 2 0.000358 0.003051 0.007528 0.000599 0.001554 3 0.453320 1.068918 0.609556 0.266849 0.139020 4 0.000092 0.000053 0.000067 0.000053 0.000025 5 0.000103 0.000255 0.000152 0.000443 0.000126 6 1.383081 0.707836 0.018987 0.007354 0.000463 7 0.047721 0.019355 0.330909 0.395370 0.210040 8 0.021817 0.085888 0.032065 0.309450 0.163216 9 0.002788 0.029013 0.033238 0.014387 0.018988 10 0.088476 0.082820 0.958874 0.998164 1.462149 11 0.001259 0.000824 0.004831 0.005863 0.002970 12 0.000311 0.000218 0.000044 0.000254 0.000106 13 0.000343 0.000217 0.000039 0.000033 0.000009 14 0.000314 0.001514 0.003707 0.000979 0.001293 71 72 73 74 75 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.000038 0.000050 0.000368 -0.000021 0.000004 2 0.000364 0.001414 0.002014 0.022105 0.007786 3 0.050643 0.022372 0.259594 0.293940 0.046876 4 0.000011 0.000002 0.000030 0.000015 0.000029 5 0.000186 0.000087 0.000111 0.000092 0.000014 6 0.000665 0.000310 0.000342 0.000434 0.000022 7 0.680006 0.171503 1.317667 0.452853 0.110946 8 1.250341 1.766268 0.343627 0.086263 0.016216 9 0.001986 0.002855 0.009542 0.136960 0.010638 10 0.014889 0.034352 0.061355 0.992700 1.805105 11 0.000564 0.000327 0.004802 0.001596 0.000496 12 0.000113 0.000003 0.000088 0.000061 0.000008 13 0.000007 0.000002 0.000031 0.000009 0.000003 14 0.000188 0.000456 0.000428 0.012993 0.001857 76 77 78 79 80 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.000014 0.000425 0.000005 0.000194 0.000000 2 0.006726 0.000668 0.001868 0.001714 0.001407 3 0.193449 0.101480 0.020095 0.107280 0.018630 4 0.000092 0.000050 0.000068 0.000176 0.000054 5 0.000006 0.000105 0.000089 0.000020 0.000003 6 0.000835 0.000053 0.000062 0.000177 0.000046 7 1.297612 0.064229 0.082839 0.202545 0.008859 8 0.009499 1.316445 1.074131 1.016659 0.010093 9 0.128555 0.364704 0.587077 0.629248 1.881888 10 0.360283 0.143814 0.231125 0.035104 0.078852 11 0.000464 0.006798 0.000664 0.005600 0.000062 12 0.000054 0.000079 0.000157 0.000059 0.000004 13 0.000051 0.000107 0.000107 0.000308 0.000028 14 0.002359 0.001043 0.001712 0.000916 0.000074 81 82 83 84 85 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.000003 0.000001 0.000002 -0.000004 0.000002 2 0.001222 0.000837 0.006162 0.012935 0.000889 3 0.193787 0.098862 0.030164 0.102105 0.062189 4 0.000008 0.000064 0.000035 0.000682 0.000057 5 0.000053 0.000062 0.000002 0.000038 0.000004 6 0.000504 0.000087 0.000017 0.000282 0.000056 7 0.075952 0.026388 0.001429 0.001932 0.000505 8 0.063618 1.677276 0.037533 0.073587 0.016191 9 0.098690 0.162710 1.912331 1.618671 1.910544 10 1.565206 0.031738 0.010311 0.176574 0.008625 11 0.000177 0.000614 0.000085 0.000074 0.000102 12 0.000152 0.000066 0.000003 0.000168 0.000037 13 0.000052 0.000112 0.000090 0.001337 0.000026 14 0.000576 0.001182 0.001836 0.011619 0.000775 86 87 88 89 90 2.000000 2.000000 2.000000 2.000000 2.000000 1 -0.000077 0.089264 0.000204 1.195243 1.760199 2 0.286037 -0.000237 0.000336 0.046599 0.008820 3 0.341082 0.365511 0.078665 0.081024 0.041846 4 0.000082 0.000052 0.000011 0.068968 0.000664 5 0.000420 0.000550 0.058349 0.000989 0.000840 6 0.000683 0.000855 0.033956 0.017482 0.000548 7 0.000757 0.210312 0.000137 0.068883 0.024962 8 0.001186 0.226476 0.013456 0.040336 0.002327 9 0.250578 0.000505 0.000261 0.093675 0.001141 10 0.212578 0.000640 0.011347 0.005975 0.000747 11 0.003146 1.089645 0.010109 0.182443 0.119512 12 0.009704 0.013867 1.785071 0.005251 0.003793 13 0.001492 0.000855 0.000385 0.036176 0.001559 14 0.892331 0.001705 0.007714 0.156956 0.033043 91 92 93 94 95 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.641606 0.055209 0.117800 0.063938 0.158868 2 0.171464 0.328507 0.104212 0.071471 0.032245 3 0.122488 0.081103 0.356855 0.021596 0.054150 4 0.154816 0.186112 0.028145 0.298936 0.327048 5 0.003965 0.005095 0.022952 0.002992 0.013868 6 0.040832 0.017032 0.000219 0.024941 0.039739 7 0.034129 0.059267 0.015097 0.281907 0.149096 8 0.006555 0.003998 0.011655 0.047577 0.429757 9 0.236890 0.186679 0.114755 0.101115 0.019954 10 0.012002 0.193833 0.148414 0.248088 0.018868 11 0.039623 0.032366 0.317132 0.237293 0.626233 12 0.019951 0.016745 0.036625 0.008975 0.032837 13 0.066261 0.049716 0.037828 0.034047 0.046073 14 0.449420 0.784337 0.688310 0.557125 0.051262 96 97 98 99 100 2.000000 2.000000 2.000000 2.000000 2.000000 1 1.269824 1.997247 0.792792 0.048932 0.040439 2 0.002740 0.000075 0.009162 0.103146 0.023594 3 0.028189 0.000111 0.049208 0.060189 0.077639 4 0.132849 0.000003 0.252954 0.064633 0.012651 5 0.011205 0.000019 0.017911 0.401149 1.084201 6 0.000722 0.000003 0.001978 0.105721 0.011254 7 0.099133 0.000252 0.125556 0.140644 0.052885 8 0.097218 0.000220 0.122385 0.196557 0.014560 9 0.002427 0.000174 0.012563 0.150730 0.057692 10 0.002916 0.000280 0.006956 0.128106 0.116864 11 0.292530 0.001140 0.436547 0.214912 0.333202 12 0.009283 0.000004 0.013424 0.085748 0.108986 13 0.034848 0.000037 0.059702 0.045370 0.013714 14 0.016115 0.000434 0.098861 0.254162 0.052319 101 102 103 104 105 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.010583 0.073061 0.108162 0.013112 0.001568 2 0.004578 0.497657 0.158903 0.658270 0.027695 3 0.024071 0.086681 0.070346 0.028005 0.028632 4 0.060983 0.061076 0.023731 0.051808 0.014631 5 0.127698 0.004022 0.000998 0.019262 0.046923 6 1.451220 0.100936 0.013592 0.000442 0.022666 7 0.009430 0.073954 0.444231 0.003852 0.000030 8 0.006906 0.093667 0.325871 0.014502 0.043490 9 0.009721 0.225702 0.006879 0.467195 0.376521 10 0.003283 0.229267 0.019637 0.195192 0.888886 11 0.090612 0.289286 0.593585 0.021760 0.013724 12 0.012761 0.013158 0.002883 0.017592 0.026287 13 0.146530 0.062025 0.089366 0.009003 0.025064 14 0.041623 0.189507 0.141817 0.500005 0.483882 106 107 108 109 110 2.000000 2.000000 2.000000 2.000000 1.998047 1 0.022107 0.013620 0.006618 0.005198 0.000348 2 0.005271 0.114632 0.004297 0.001080 -0.000821 3 0.009027 0.197889 0.198018 0.023735 0.026223 4 0.031441 0.166764 0.153072 0.182738 0.126093 5 0.006456 0.240200 0.129102 0.083637 0.000199 6 0.014594 0.080443 0.051909 0.197386 0.037998 7 0.462879 0.013276 0.126235 0.185754 0.017333 8 0.757068 0.035756 0.007822 0.002492 -0.000681 9 0.019502 0.057547 0.015262 0.019449 0.093883 10 0.006502 0.023415 0.004491 0.002706 -0.000988 11 0.581155 0.108851 0.046567 0.057234 0.001983 12 0.001184 0.473691 0.306911 0.234831 0.001572 13 0.063732 0.316866 0.923161 1.002940 1.694035 14 0.019083 0.157049 0.026536 0.000821 0.000873 111 112 113 114 115 1.903694 1.898004 1.853165 0.148700 0.102013 1 0.000743 0.003963 0.003623 0.000517 0.000463 2 0.000515 0.002564 0.006317 0.000847 0.000509 3 0.045009 0.007207 0.017757 0.001078 0.000024 4 0.001402 0.001261 0.200213 0.027044 0.000384 5 0.202359 0.145032 0.002183 0.000042 0.014967 6 0.238429 0.068019 0.064773 0.005774 0.004569 7 0.000471 0.000509 0.102712 0.006787 0.000007 8 0.078458 0.183214 0.002870 0.000113 0.014201 9 0.000935 0.001693 0.330199 0.039156 0.000456 10 0.068848 0.228687 0.003735 0.000146 0.019040 11 0.005045 0.004085 0.001110 0.000074 0.000117 12 1.254366 1.237839 0.015852 0.000667 0.046935 13 0.004113 0.008265 1.095602 0.066170 0.000239 14 0.003003 0.005665 0.006218 0.000286 0.000102 116 0.096376 1 0.000070 2 -0.000034 3 0.002969 4 0.000094 5 0.018985 6 0.014745 7 0.000109 8 0.007399 9 0.000087 10 0.006655 11 0.000211 12 0.044853 13 0.000098 14 0.000135 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 CO 1 S 1.54958 0.72971 2 CO 1 X 1.64882 1.49757 3 CO 1 Y 1.64872 1.49748 4 CO 1 Z 1.66260 1.51099 5 CO 1 XX 0.63008 0.90046 6 CO 1 YY 0.63384 0.90381 7 CO 1 ZZ 0.02744 0.30338 8 CO 1 XY 1.29099 1.24616 9 CO 1 XZ 1.34144 1.29632 10 CO 1 YZ 1.34059 1.29548 11 CO 1 XX 0.28766 0.32690 12 CO 1 YY 0.29023 0.32953 13 CO 1 ZZ 0.06341 0.08996 14 CO 1 XY 0.57447 0.61190 15 CO 1 XZ 0.54396 0.58100 16 CO 1 YZ 0.54387 0.58091 17 CO 1 S 0.07169 0.09621 18 CO 1 X 0.02214 0.04665 19 CO 1 Y 0.02241 0.04675 20 CO 1 Z 0.06172 0.11129 21 CO 1 S 0.16692 0.11475 22 CO 1 X 0.02696 0.05512 23 CO 1 Y 0.02569 0.05411 24 CO 1 Z 0.02666 0.06539 25 CO 1 S 0.50728 0.36120 26 CO 1 X 0.35263 0.48791 27 CO 1 Y 0.35270 0.48798 28 CO 1 Z 0.34236 0.48024 29 CO 1 XX 0.05765 0.09651 30 CO 1 YY 0.05842 0.09703 31 CO 1 ZZ 0.03753 0.15217 32 CO 1 XY 0.13479 0.14298 33 CO 1 XZ 0.09530 0.13165 34 CO 1 YZ 0.09545 0.13176 35 IN 2 S 0.79057 0.53108 36 IN 2 X 1.11697 1.05970 37 IN 2 Y 1.11700 1.05974 38 IN 2 Z 1.13852 1.08275 39 IN 2 XX 0.85114 1.03237 40 IN 2 YY 0.85111 1.03236 41 IN 2 ZZ 0.86045 1.04185 42 IN 2 XY 1.24033 1.14329 43 IN 2 XZ 1.24781 1.15031 44 IN 2 YZ 1.24778 1.15027 45 IN 2 S 1.58684 0.38486 46 IN 2 X 0.04076 0.06513 47 IN 2 Y 0.04177 0.06547 48 IN 2 Z 0.23177 0.34088 49 IN 2 S 1.84358 0.23274 50 IN 2 X 0.05245 0.07399 51 IN 2 Y 0.05293 0.07467 52 IN 2 Z 0.26488 0.31226 53 IN 2 S 1.02550 0.53668 54 IN 2 X 0.86428 0.89333 55 IN 2 Y 0.86425 0.89333 56 IN 2 Z 0.84930 0.88867 57 IN 2 XX 0.28689 0.53123 58 IN 2 YY 0.28691 0.53115 59 IN 2 ZZ 0.27590 0.51451 60 IN 2 XY 0.62076 0.65993 61 IN 2 XZ 0.61621 0.65803 62 IN 2 YZ 0.61620 0.65803 63 IN 2 XX -0.19114 0.25808 64 IN 2 YY -0.19191 0.25833 65 IN 2 ZZ -0.14264 0.26613 66 IN 2 XY 0.12667 0.15810 67 IN 2 XZ 0.12691 0.16299 68 IN 2 YZ 0.12694 0.16304 69 IN 2 XX -0.09733 0.23329 70 IN 2 YY -0.09572 0.23386 71 IN 2 ZZ -0.12314 0.22315 72 IN 2 XY 0.01305 0.04062 73 IN 2 XZ 0.02051 0.07136 74 IN 2 YZ 0.02076 0.07151 75 IN 3 S 0.77732 0.51495 76 IN 3 X 1.13012 1.07428 77 IN 3 Y 1.13017 1.07434 78 IN 3 Z 1.12620 1.06950 79 IN 3 XX 0.85941 1.03898 80 IN 3 YY 0.85939 1.03897 81 IN 3 ZZ 0.85518 1.03202 82 IN 3 XY 1.25753 1.16256 83 IN 3 XZ 1.25576 1.16014 84 IN 3 YZ 1.25586 1.16025 85 IN 3 S 0.49453 0.17061 86 IN 3 X 0.16582 0.22023 87 IN 3 Y 0.16813 0.21902 88 IN 3 Z 0.16668 0.21583 89 IN 3 S 1.15976 0.15620 90 IN 3 X 0.20144 0.21945 91 IN 3 Y 0.20162 0.22043 92 IN 3 Z 0.16528 0.19167 93 IN 3 S 1.04093 0.52561 94 IN 3 X 0.85552 0.88991 95 IN 3 Y 0.85548 0.88991 96 IN 3 Z 0.85801 0.89222 97 IN 3 XX 0.33105 0.49417 98 IN 3 YY 0.33110 0.49410 99 IN 3 ZZ 0.34121 0.50357 100 IN 3 XY 0.61482 0.65737 101 IN 3 XZ 0.61831 0.65875 102 IN 3 YZ 0.61830 0.65879 103 IN 3 XX -0.05823 0.20266 104 IN 3 YY -0.05890 0.20300 105 IN 3 ZZ -0.06947 0.18987 106 IN 3 XY 0.13554 0.18336 107 IN 3 XZ 0.12141 0.17119 108 IN 3 YZ 0.12103 0.17139 109 IN 3 XX -0.03320 0.16799 110 IN 3 YY -0.03011 0.16813 111 IN 3 ZZ 0.00184 0.15096 112 IN 3 XY 0.03436 0.15747 113 IN 3 XZ 0.05389 0.12621 114 IN 3 YZ 0.05547 0.12744 115 IN 4 S 0.79239 0.53335 116 IN 4 X 1.12157 1.06458 117 IN 4 Y 1.12244 1.06555 118 IN 4 Z 1.11773 1.06055 119 IN 4 XX 0.85481 1.03599 120 IN 4 YY 0.85508 1.03620 121 IN 4 ZZ 0.85331 1.03511 122 IN 4 XY 1.24804 1.15076 123 IN 4 XZ 1.24530 1.14801 124 IN 4 YZ 1.24546 1.14814 125 IN 4 S 1.62932 0.41995 126 IN 4 X 0.16790 0.19127 127 IN 4 Y 0.20243 0.21644 128 IN 4 Z 0.10669 0.11094 129 IN 4 S 1.93815 0.24493 130 IN 4 X 0.09243 0.12395 131 IN 4 Y 0.09996 0.13501 132 IN 4 Z 0.04772 0.07677 133 IN 4 S 1.02403 0.53844 134 IN 4 X 0.86101 0.89255 135 IN 4 Y 0.86046 0.89247 136 IN 4 Z 0.86406 0.89314 137 IN 4 XX 0.28094 0.53174 138 IN 4 YY 0.28076 0.53126 139 IN 4 ZZ 0.28170 0.53377 140 IN 4 XY 0.61822 0.65783 141 IN 4 XZ 0.61954 0.65882 142 IN 4 YZ 0.61943 0.65868 143 IN 4 XX -0.18806 0.26161 144 IN 4 YY -0.18890 0.26120 145 IN 4 ZZ -0.19566 0.26492 146 IN 4 XY 0.12301 0.15880 147 IN 4 XZ 0.12231 0.15696 148 IN 4 YZ 0.12181 0.15690 149 IN 4 XX -0.09525 0.23014 150 IN 4 YY -0.09612 0.23104 151 IN 4 ZZ -0.09359 0.23935 152 IN 4 XY 0.02449 0.06610 153 IN 4 XZ 0.02144 0.05033 154 IN 4 YZ 0.02280 0.05053 155 IN 5 S 0.79241 0.53337 156 IN 5 X 1.12157 1.06458 157 IN 5 Y 1.12149 1.06449 158 IN 5 Z 1.11890 1.06180 159 IN 5 XX 0.85484 1.03602 160 IN 5 YY 0.85479 1.03599 161 IN 5 ZZ 0.85355 1.03529 162 IN 5 XY 1.24791 1.15066 163 IN 5 XZ 1.24531 1.14797 164 IN 5 YZ 1.24527 1.14793 165 IN 5 S 1.63772 0.42080 166 IN 5 X 0.16722 0.18991 167 IN 5 Y 0.16430 0.18723 168 IN 5 Z 0.16736 0.15831 169 IN 5 S 1.93920 0.24498 170 IN 5 X 0.09239 0.12369 171 IN 5 Y 0.09160 0.12261 172 IN 5 Z 0.05507 0.09197 173 IN 5 S 1.02394 0.53847 174 IN 5 X 0.86101 0.89253 175 IN 5 Y 0.86106 0.89254 176 IN 5 Z 0.86337 0.89310 177 IN 5 XX 0.28060 0.53179 178 IN 5 YY 0.28061 0.53184 179 IN 5 ZZ 0.28123 0.53322 180 IN 5 XY 0.61831 0.65797 181 IN 5 XZ 0.61940 0.65864 182 IN 5 YZ 0.61941 0.65865 183 IN 5 XX -0.18852 0.26136 184 IN 5 YY -0.18855 0.26149 185 IN 5 ZZ -0.19865 0.26506 186 IN 5 XY 0.12332 0.15890 187 IN 5 XZ 0.12186 0.15688 188 IN 5 YZ 0.12188 0.15690 189 IN 5 XX -0.09767 0.23048 190 IN 5 YY -0.09750 0.23044 191 IN 5 ZZ -0.09125 0.24143 192 IN 5 XY 0.02397 0.06654 193 IN 5 XZ 0.02255 0.04967 194 IN 5 YZ 0.02255 0.04965 195 IN 6 S 0.79290 0.53419 196 IN 6 X 1.11828 1.06074 197 IN 6 Y 1.11852 1.06098 198 IN 6 Z 1.12359 1.06591 199 IN 6 XX 0.85399 1.03547 200 IN 6 YY 0.85404 1.03557 201 IN 6 ZZ 0.85529 1.03646 202 IN 6 XY 1.24552 1.14830 203 IN 6 XZ 1.24736 1.15006 204 IN 6 YZ 1.24713 1.14981 205 IN 6 S 1.64650 0.40733 206 IN 6 X 0.12180 0.12669 207 IN 6 Y 0.13691 0.13668 208 IN 6 Z 0.26432 0.26378 209 IN 6 S 1.96516 0.24954 210 IN 6 X 0.04749 0.07785 211 IN 6 Y 0.04812 0.08080 212 IN 6 Z 0.09845 0.14028 213 IN 6 S 1.02331 0.53844 214 IN 6 X 0.86353 0.89296 215 IN 6 Y 0.86341 0.89296 216 IN 6 Z 0.85944 0.89233 217 IN 6 XX 0.27990 0.53576 218 IN 6 YY 0.27990 0.53552 219 IN 6 ZZ 0.28149 0.53290 220 IN 6 XY 0.61995 0.65919 221 IN 6 XZ 0.61926 0.65849 222 IN 6 YZ 0.61924 0.65845 223 IN 6 XX -0.19245 0.26572 224 IN 6 YY -0.19503 0.26635 225 IN 6 ZZ -0.19857 0.26512 226 IN 6 XY 0.12100 0.15657 227 IN 6 XZ 0.11889 0.15655 228 IN 6 YZ 0.11916 0.15652 229 IN 6 XX -0.10667 0.23171 230 IN 6 YY -0.10265 0.23412 231 IN 6 ZZ -0.08861 0.22319 232 IN 6 XY 0.02584 0.05313 233 IN 6 XZ 0.03250 0.06209 234 IN 6 YZ 0.03129 0.06022 235 IN 7 S 0.79100 0.53176 236 IN 7 X 1.11867 1.06104 237 IN 7 Y 1.13001 1.07328 238 IN 7 Z 1.11939 1.06179 239 IN 7 XX 0.85305 1.03421 240 IN 7 YY 0.85705 1.03779 241 IN 7 ZZ 0.85325 1.03448 242 IN 7 XY 1.24791 1.15063 243 IN 7 XZ 1.24429 1.14720 244 IN 7 YZ 1.24811 1.15089 245 IN 7 S 1.61569 0.37096 246 IN 7 X 0.07911 0.10790 247 IN 7 Y 0.25196 0.31636 248 IN 7 Z 0.08309 0.11236 249 IN 7 S 1.86806 0.23519 250 IN 7 X 0.06352 0.08659 251 IN 7 Y 0.17886 0.22235 252 IN 7 Z 0.06893 0.09358 253 IN 7 S 1.02424 0.53694 254 IN 7 X 0.86293 0.89286 255 IN 7 Y 0.85465 0.89081 256 IN 7 Z 0.86245 0.89267 257 IN 7 XX 0.28272 0.53117 258 IN 7 YY 0.27897 0.52318 259 IN 7 ZZ 0.28198 0.53022 260 IN 7 XY 0.61715 0.65794 261 IN 7 XZ 0.61984 0.65934 262 IN 7 YZ 0.61674 0.65767 263 IN 7 XX -0.19136 0.25747 264 IN 7 YY -0.17092 0.25854 265 IN 7 ZZ -0.19237 0.25759 266 IN 7 XY 0.12711 0.16172 267 IN 7 XZ 0.12316 0.15854 268 IN 7 YZ 0.12843 0.16340 269 IN 7 XX -0.10716 0.22237 270 IN 7 YY -0.10829 0.21818 271 IN 7 ZZ -0.10388 0.22413 272 IN 7 XY 0.02076 0.07165 273 IN 7 XZ 0.02451 0.05852 274 IN 7 YZ 0.01849 0.07118 275 IN 8 S 0.79090 0.53159 276 IN 8 X 1.13005 1.07328 277 IN 8 Y 1.11939 1.06182 278 IN 8 Z 1.11938 1.06177 279 IN 8 XX 0.85695 1.03764 280 IN 8 YY 0.85314 1.03429 281 IN 8 ZZ 0.85316 1.03435 282 IN 8 XY 1.24769 1.15039 283 IN 8 XZ 1.24802 1.15080 284 IN 8 YZ 1.24422 1.14711 285 IN 8 S 1.64186 0.37285 286 IN 8 X 0.26090 0.32071 287 IN 8 Y 0.11910 0.13769 288 IN 8 Z 0.08408 0.11314 289 IN 8 S 1.86227 0.23428 290 IN 8 X 0.17701 0.22300 291 IN 8 Y 0.06824 0.09619 292 IN 8 Z 0.06867 0.09357 293 IN 8 S 1.02418 0.53691 294 IN 8 X 0.85468 0.89084 295 IN 8 Y 0.86249 0.89284 296 IN 8 Z 0.86246 0.89267 297 IN 8 XX 0.27864 0.52294 298 IN 8 YY 0.28209 0.53034 299 IN 8 ZZ 0.28145 0.52989 300 IN 8 XY 0.61707 0.65783 301 IN 8 XZ 0.61676 0.65767 302 IN 8 YZ 0.61976 0.65924 303 IN 8 XX -0.17244 0.25767 304 IN 8 YY -0.19525 0.25707 305 IN 8 ZZ -0.19310 0.25665 306 IN 8 XY 0.12729 0.16178 307 IN 8 XZ 0.12835 0.16346 308 IN 8 YZ 0.12318 0.15860 309 IN 8 XX -0.11137 0.21800 310 IN 8 YY -0.10746 0.22551 311 IN 8 ZZ -0.10934 0.22411 312 IN 8 XY 0.01974 0.07019 313 IN 8 XZ 0.01873 0.07149 314 IN 8 YZ 0.02441 0.05827 315 IN 9 S 0.79119 0.53176 316 IN 9 X 1.12974 1.07292 317 IN 9 Y 1.12011 1.06258 318 IN 9 Z 1.11941 1.06197 319 IN 9 XX 0.85636 1.03686 320 IN 9 YY 0.85324 1.03444 321 IN 9 ZZ 0.85278 1.03416 322 IN 9 XY 1.24747 1.15011 323 IN 9 XZ 1.24778 1.15053 324 IN 9 YZ 1.24391 1.14675 325 IN 9 S 1.75508 0.39204 326 IN 9 X 0.25968 0.32617 327 IN 9 Y 0.15357 0.16273 328 IN 9 Z 0.10226 0.12284 329 IN 9 S 1.87344 0.23658 330 IN 9 X 0.16945 0.21961 331 IN 9 Y 0.07252 0.10567 332 IN 9 Z 0.06789 0.09769 333 IN 9 S 1.02307 0.53711 334 IN 9 X 0.85503 0.89093 335 IN 9 Y 0.86204 0.89277 336 IN 9 Z 0.86251 0.89267 337 IN 9 XX 0.27564 0.52472 338 IN 9 YY 0.27722 0.53051 339 IN 9 ZZ 0.27704 0.53039 340 IN 9 XY 0.61692 0.65779 341 IN 9 XZ 0.61668 0.65782 342 IN 9 YZ 0.61953 0.65913 343 IN 9 XX -0.18107 0.25724 344 IN 9 YY -0.20436 0.25888 345 IN 9 ZZ -0.20487 0.25951 346 IN 9 XY 0.12777 0.16172 347 IN 9 XZ 0.12814 0.16373 348 IN 9 YZ 0.12364 0.15894 349 IN 9 XX -0.12455 0.21812 350 IN 9 YY -0.12364 0.23270 351 IN 9 ZZ -0.11782 0.23377 352 IN 9 XY 0.01709 0.06863 353 IN 9 XZ 0.01861 0.07208 354 IN 9 YZ 0.02353 0.05842 355 IN10 S 0.79133 0.53200 356 IN10 X 1.11943 1.06184 357 IN10 Y 1.12960 1.07279 358 IN10 Z 1.11930 1.06184 359 IN10 XX 0.85322 1.03445 360 IN10 YY 0.85650 1.03707 361 IN10 ZZ 0.85291 1.03430 362 IN10 XY 1.24763 1.15030 363 IN10 XZ 1.24402 1.14689 364 IN10 YZ 1.24792 1.15067 365 IN10 S 1.72001 0.38929 366 IN10 X 0.12265 0.14062 367 IN10 Y 0.25098 0.31955 368 IN10 Z 0.09978 0.12076 369 IN10 S 1.88156 0.23786 370 IN10 X 0.06680 0.09629 371 IN10 Y 0.16987 0.21719 372 IN10 Z 0.06631 0.09577 373 IN10 S 1.02323 0.53716 374 IN10 X 0.86248 0.89281 375 IN10 Y 0.85508 0.89092 376 IN10 Z 0.86260 0.89269 377 IN10 XX 0.27820 0.53145 378 IN10 YY 0.27635 0.52508 379 IN10 ZZ 0.27796 0.53097 380 IN10 XY 0.61700 0.65788 381 IN10 XZ 0.61960 0.65924 382 IN10 YZ 0.61669 0.65783 383 IN10 XX -0.20071 0.25975 384 IN10 YY -0.17913 0.25861 385 IN10 ZZ -0.20290 0.26060 386 IN10 XY 0.12745 0.16170 387 IN10 XZ 0.12359 0.15887 388 IN10 YZ 0.12790 0.16367 389 IN10 XX -0.11999 0.23095 390 IN10 YY -0.11919 0.21859 391 IN10 ZZ -0.11100 0.23358 392 IN10 XY 0.01872 0.06937 393 IN10 XZ 0.02393 0.05865 394 IN10 YZ 0.01994 0.07231 395 N 11 S 1.22675 0.64494 396 N 11 X 0.91200 0.83733 397 N 11 Y 0.91009 0.83542 398 N 11 Z 0.88773 0.81938 399 N 11 S 0.43469 0.28854 400 N 11 X 0.62622 0.49732 401 N 11 Y 0.62398 0.49700 402 N 11 Z 0.69353 0.50385 403 N 11 XX 0.01075 0.16989 404 N 11 YY 0.01079 0.17002 405 N 11 ZZ 0.01413 0.17629 406 N 11 XY 0.00128 0.00126 407 N 11 XZ 0.00123 0.00160 408 N 11 YZ 0.00124 0.00161 409 N 12 S 1.29846 0.74371 410 N 12 X 0.81823 0.75801 411 N 12 Y 0.82706 0.76709 412 N 12 Z 0.82285 0.76317 413 N 12 S 0.56531 0.42359 414 N 12 X 0.51517 0.55029 415 N 12 Y 0.52335 0.55520 416 N 12 Z 0.50567 0.56387 417 N 12 XX -0.00119 0.20155 418 N 12 YY -0.00109 0.20160 419 N 12 ZZ -0.00245 0.20140 420 N 12 XY 0.00026 0.00023 421 N 12 XZ 0.00022 0.00020 422 N 12 YZ 0.00022 0.00019 423 N 13 S 1.29768 0.74284 424 N 13 X 0.77495 0.71712 425 N 13 Y 0.82335 0.76699 426 N 13 Z 0.85458 0.79945 427 N 13 S 0.56488 0.42348 428 N 13 X 0.49455 0.53386 429 N 13 Y 0.55863 0.57707 430 N 13 Z 0.57910 0.61457 431 N 13 XX -0.00229 0.20062 432 N 13 YY -0.00175 0.20120 433 N 13 ZZ -0.00299 0.20108 434 N 13 XY 0.00026 0.00022 435 N 13 XZ 0.00024 0.00020 436 N 13 YZ 0.00021 0.00018 437 N 14 S 1.22822 0.65267 438 N 14 X 0.90535 0.83496 439 N 14 Y 0.90219 0.83163 440 N 14 Z 0.93597 0.86317 441 N 14 S 0.43286 0.28865 442 N 14 X 0.66957 0.50852 443 N 14 Y 0.66843 0.50836 444 N 14 Z 0.66190 0.48980 445 N 14 XX 0.01170 0.17342 446 N 14 YY 0.01175 0.17357 447 N 14 ZZ 0.01755 0.17874 448 N 14 XY 0.00116 0.00113 449 N 14 XZ 0.00077 0.00105 450 N 14 YZ 0.00078 0.00108 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 5 1 16.2277538 2 0.0227155 20.2564551 3 0.0187132 0.0084983 19.1457755 4 0.0000157 -0.0000706 -0.0049114 20.3777054 5 -0.0000733 -0.0000748 -0.0018153 -0.0000005 20.3974960 6 -0.0001331 0.0001628 -0.0064283 0.0064075 0.0073333 7 0.0352497 -0.0001362 0.0075804 0.0131531 0.0000067 8 0.0373904 -0.0002549 0.0122095 0.0000091 0.0234907 9 0.0013459 0.0106173 0.0266470 0.0339044 0.0000060 10 0.0010108 0.0096224 0.0251865 -0.0000014 0.0240754 11 0.1989252 -0.0010305 0.1851298 0.0000652 -0.0000391 12 -0.0006892 -0.0002557 0.1905318 0.0000377 0.2034680 13 -0.0009638 -0.0002709 0.1976308 0.2028863 0.0000385 14 -0.0052723 0.1698494 0.1638008 -0.0000586 -0.0000593 6 7 8 9 10 6 20.4032312 7 0.0061786 20.3089421 8 0.0046385 -0.0014750 20.3545771 9 0.0022634 -0.0050554 0.0002945 20.5190845 10 0.0051202 0.0002493 -0.0040636 -0.0026045 20.4573864 11 0.0000211 0.0974447 0.0841303 -0.0001894 -0.0001783 12 0.1178641 -0.0001556 0.0864713 -0.0001573 0.0895734 13 0.1126501 0.0800313 -0.0000991 0.0828058 -0.0003101 14 0.0001831 0.0000978 0.0000066 0.0150725 0.0325555 11 12 13 14 11 5.8138966 12 -0.0092510 5.2074679 13 -0.0095479 -0.0038780 5.2888623 14 -0.0049626 -0.0089685 -0.0084519 6.0944058 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 CO 16.535989 0.464011 16.861288 0.138712 2 IN 20.475827 0.524173 20.739060 0.260940 3 IN 19.968549 1.031451 20.623503 0.376497 4 IN 20.629142 0.370858 20.714099 0.285901 5 IN 20.653852 0.346148 20.735158 0.264842 6 IN 20.659493 0.340507 20.688723 0.311277 7 IN 20.542111 0.457889 20.724465 0.275535 8 IN 20.597325 0.402675 20.768432 0.231568 9 IN 20.684035 0.315965 20.862984 0.137016 10 IN 20.637622 0.362378 20.822139 0.177861 11 N 6.354414 -1.354414 5.444441 -0.444441 12 N 5.872059 -0.872059 5.730069 -0.730069 13 N 5.941383 -0.941383 5.778897 -0.778897 14 N 6.448198 -1.448198 5.506743 -0.506743 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 5.762950 5.762950 5.880398 0.00 (A.U.) DX DY DZ /D/ (DEBYE) -2.064102 -2.091108 -6.380567 7.024591 ...... END OF PROPERTY EVALUATION ...... CPU 0: STEP CPU TIME= 1.75 TOTAL CPU TIME= 57493.4 ( 958.2 MIN) TOTAL WALL CLOCK TIME= 57555.2 SECONDS, CPU UTILIZATION IS 99.89% 4506907 WORDS OF DYNAMIC MEMORY USED EXECUTION OF GAMESS TERMINATED NORMALLY Sat Aug 7 06:16:00 2010 ----- accounting info ----- Sat Aug 7 06:16:06 EDT 2010 Files used on the master node pople4700.psc.teragrid.org were: -rw-r--r-- 1 lpozhar ph8r6hp 4129589 2010-08-07 06:16 .//In9CoN4OwnVac-PreDes-MCSCF-8x7.dat -rw-r--r-- 1 lpozhar ph8r6hp 3284365 2010-08-06 14:16 .//In9CoN4OwnVac-PreDes-MCSCF-8x7.F05 -rw-r--r-- 1 lpozhar ph8r6hp 20908080 2010-08-07 06:16 .//In9CoN4OwnVac-PreDes-MCSCF-8x7.F10 -rw-r--r-- 1 lpozhar ph8r6hp 283496 2010-08-06 14:16 .//In9CoN4OwnVac-PreDes-MCSCF-8x7.F11 -rw-r--r-- 1 lpozhar ph8r6hp 283496 2010-08-06 14:16 .//In9CoN4OwnVac-PreDes-MCSCF-8x7.F11.001 -rw-r--r-- 1 lpozhar ph8r6hp 283496 2010-08-06 14:16 .//In9CoN4OwnVac-PreDes-MCSCF-8x7.F11.002 -rw-r--r-- 1 lpozhar ph8r6hp 283496 2010-08-06 14:16 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