/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 8 ----- GAMESS execution script ----- This job is running on host pople4700.psc.teragrid.org under operating system Linux at Fri Aug 6 17:48:25 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 115061526320 31544005064 79% /bessemer NCPUS = 8 ****************************************************** * 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 8 PROCESSORS IN 8 NODES. EXECUTION OF GAMESS BEGUN Fri Aug 6 17:48:32 2010 ECHO OF THE FIRST FEW INPUT CARDS - INPUT CARD> $CONTRL SCFTYP=ROHF RUNTYP=ENERGY ECP=SBKJC $END INPUT CARD> $CONTRL ICHARG=1 MULT=3 COORD=UNIQUE $END INPUT CARD> $CONTRL INTTYP=HONDO ITOL=20 ICUT=9 MAXIT=200 $END INPUT CARD> $SYSTEM TIMLIM=10000 MWORDS=40 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=1 $END INPUT CARD>** $FORCE METHOD=NUMERIC $END INPUT CARD>** $STATPT OPTTOL=0.0005 NSTEP=200 HSSEND=.T. $END INPUT CARD> $GUESS GUESS=MOREAD $END INPUT CARD> $DATA INPUT CARD>Title: Vacuum In10AsNiN2-M3-C1-new; orig In10As2N2Own-vac geom INPUT CARD>CN 1 INPUT CARD> INPUT CARD>IN 49.0 1.4555074137 1.6254714666 -0.4305805694 INPUT CARD> SBKJC 0 INPUT CARD> D 1 INPUT CARD> 1 0.1600000000 1.00000000 INPUT CARD> INPUT CARD>IN 49.0 4.3133683084 4.4778196616 -0.4365195175 INPUT CARD> SBKJC 0 INPUT CARD> D 1 INPUT CARD> 1 0.1600000000 1.00000000 INPUT CARD> INPUT CARD>IN 49.0 3.1469105074 2.7928112187 2.7669227363 INPUT CARD> SBKJC 0 INPUT CARD> D 1 INPUT CARD> 1 0.1600000000 1.00000000 INPUT CARD> INPUT CARD>IN 49.0 6.6959056228 -0.7352672126 5.7258386612 INPUT CARD> SBKJC 0 INPUT CARD> D 1 INPUT CARD> 1 0.1600000000 1.00000000 INPUT CARD> INPUT CARD>IN 49.0 -0.3112302484 6.2549023464 5.3580222252 INPUT CARD> SBKJC 0 INPUT CARD> D 1 INPUT CARD> 1 0.1600000000 1.00000000 INPUT CARD> INPUT CARD>IN 49.0 2.8866716041 3.0681203316 6.2343567043 INPUT CARD> SBKJC 0 INPUT CARD> D 1 INPUT CARD> 1 0.1600000000 1.00000000 INPUT CARD> INPUT CARD>IN 49.0 2.0640794231 -0.3117529047 2.6381145216 INPUT CARD> SBKJC 0 INPUT CARD> D 1 INPUT CARD> 1 0.1600000000 1.00000000 INPUT CARD> 40000000 WORDS OF MEMORY AVAILABLE RUN TITLE --------- Title: Vacuum In10AsNiN2-M3-C1-new; 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 IN 49.0 2.7505101850 3.0716956727 -0.8136792918 IN 49.0 8.1510841870 8.4618521829 -0.8249022764 IN 49.0 5.9467985669 5.2776479388 5.2287258008 IN 49.0 12.6534268667 -1.3894535596 10.8202661196 IN 49.0 -0.5881398886 11.8200515147 10.1251938418 IN 49.0 5.4550183483 5.7979067241 11.7812258808 IN 49.0 3.9005445266 -0.5891275658 4.9853135701 IN 49.0 -0.7115807848 5.0085186482 4.7115544064 IN 49.0 11.8144344191 7.3159224325 4.9711477526 IN 49.0 6.2225321860 11.9371551607 4.6947383289 N 7.0 2.9699229592 3.1019422427 3.2698154522 AS 33.0 2.8656753460 8.3743303101 8.1972483827 NI 28.0 9.0569127970 2.1730134770 8.2029138954 N 7.0 8.1216819230 8.2473664583 3.2592597744 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 IN 2 IN 3 IN 4 IN 5 IN 1 IN 0.0000000 4.0377338 3.8009938 8.4223725 7.6197713 2 IN 4.0377338 0.0000000 3.8028831 8.4159026 7.6237556 3 IN 3.8009938 3.8028831 0.0000000 5.8135950 5.5370217 4 IN 8.4223725 8.4159026 5.8135950 0.0000000 9.9044289 5 IN 7.6197713 7.6237556 5.5370217 9.9044289 0.0000000 6 IN 6.9678444 6.9658672 3.4880679 5.4069040 4.5989257 7 IN 3.6796858 6.1198595 3.2905065 5.5827608 7.4940613 8 IN 3.5993999 5.8239483 3.5369438 8.4812741 4.6047455 9 IN 6.1172617 3.6787330 3.2898512 5.5676807 7.4963186 10 IN 5.8208048 3.5993186 3.5383803 8.4747203 4.6098845 11 N 2.1640688 * 4.5008004 2.2094537 * 6.9189230 6.1635283 12 AS 5.5330793 5.5334435 2.7948820 * 7.4464054 2.7759777 * 13 NI 5.8420137 5.8418743 2.8080002 * 3.0156891 7.2901257 14 N 4.4972560 2.1642798 * 2.2091577 * 6.9112621 6.1659057 6 IN 7 IN 8 IN 9 IN 10 IN 1 IN 6.9678444 3.6796858 3.5993999 6.1172617 5.8208048 2 IN 6.9658672 6.1198595 5.8239483 3.6787330 3.5993186 3 IN 3.4880679 3.2905065 3.5369438 3.2898512 3.5383803 4 IN 5.4069040 5.5827608 8.4812741 5.5676807 8.4747203 5 IN 4.5989257 7.4940613 4.6047455 7.4963186 4.6098845 6 IN 0.0000000 5.0033148 4.9818696 4.9957166 4.9781421 7 IN 5.0033148 0.0000000 3.8408313 5.9192129 6.7433009 8 IN 4.9818696 3.8408313 0.0000000 6.7414057 5.1872385 9 IN 4.9957166 5.9192129 6.7414057 0.0000000 3.8416069 10 IN 4.9781421 6.7433009 5.1872385 3.8416069 0.0000000 11 N 4.9041923 2.2094647 * 2.3227876 * 5.2619898 5.0388918 12 AS 2.7079996 * 5.0682656 3.1871899 5.0648716 3.1851805 13 NI 3.3012268 3.5328481 5.6908861 3.5299633 5.6915337 14 N 4.8998171 5.2620788 5.0376403 2.2095650 * 2.3236792 * 11 N 12 AS 13 NI 14 N 1 IN 2.1640688 * 5.5330793 5.8420137 4.4972560 2 IN 4.5008004 5.5334435 5.8418743 2.1642798 * 3 IN 2.2094537 * 2.7948820 * 2.8080002 * 2.2091577 * 4 IN 6.9189230 7.4464054 3.0156891 6.9112621 5 IN 6.1635283 2.7759777 * 7.2901257 6.1659057 6 IN 4.9041923 2.7079996 * 3.3012268 4.8998171 7 IN 2.2094647 * 5.0682656 3.5328481 5.2620788 8 IN 2.3227876 * 3.1871899 5.6908861 5.0376403 9 IN 5.2619898 5.0648716 3.5299633 2.2095650 * 10 IN 5.0388918 3.1851805 5.6915337 2.3236792 * 11 N 0.0000000 3.8191987 4.1751318 3.8530544 12 AS 3.8191987 0.0000000 4.6371082 3.8168853 13 NI 4.1751318 4.6371082 0.0000000 4.1738681 14 N 3.8530544 3.8168853 4.1738681 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) IN 1 L 1 71.7600000 0.000733000197 -0.004512997962 1 L 2 7.6540000 1.089781292156 0.031614985726 1 L 3 5.6160000 -2.731089732168 -0.338005847388 1 L 4 2.1040000 2.112844566425 1.213463452114 2 D 5 17.1600000 0.014892998542 2 D 6 3.1270000 0.388134962005 2 D 7 1.4750000 0.662638935134 3 L 8 0.0826700 1.000000000000 1.000000000000 4 L 9 2.6100000 -0.099690000694 -0.110317052469 4 L 10 0.1901000 1.031230007182 1.013900482234 5 L 11 0.8410000 1.000000000000 1.000000000000 6 D 12 0.6452000 1.000000000000 7 D 13 0.2754000 1.000000000000 8 D 14 0.1600000 1.000000000000 IN 9 L 15 71.7600000 0.000733000197 -0.004512997962 9 L 16 7.6540000 1.089781292156 0.031614985726 9 L 17 5.6160000 -2.731089732168 -0.338005847388 9 L 18 2.1040000 2.112844566425 1.213463452114 10 D 19 17.1600000 0.014892998542 10 D 20 3.1270000 0.388134962005 10 D 21 1.4750000 0.662638935134 11 L 22 0.0826700 1.000000000000 1.000000000000 12 L 23 2.6100000 -0.099690000694 -0.110317052469 12 L 24 0.1901000 1.031230007182 1.013900482234 13 L 25 0.8410000 1.000000000000 1.000000000000 14 D 26 0.6452000 1.000000000000 15 D 27 0.2754000 1.000000000000 16 D 28 0.1600000 1.000000000000 IN 17 L 29 71.7600000 0.000733000197 -0.004512997962 17 L 30 7.6540000 1.089781292156 0.031614985726 17 L 31 5.6160000 -2.731089732168 -0.338005847388 17 L 32 2.1040000 2.112844566425 1.213463452114 18 D 33 17.1600000 0.014892998542 18 D 34 3.1270000 0.388134962005 18 D 35 1.4750000 0.662638935134 19 L 36 0.0826700 1.000000000000 1.000000000000 20 L 37 2.6100000 -0.099690000694 -0.110317052469 20 L 38 0.1901000 1.031230007182 1.013900482234 21 L 39 0.8410000 1.000000000000 1.000000000000 22 D 40 0.6452000 1.000000000000 23 D 41 0.2754000 1.000000000000 24 D 42 0.1600000 1.000000000000 IN 25 L 43 71.7600000 0.000733000197 -0.004512997962 25 L 44 7.6540000 1.089781292156 0.031614985726 25 L 45 5.6160000 -2.731089732168 -0.338005847388 25 L 46 2.1040000 2.112844566425 1.213463452114 26 D 47 17.1600000 0.014892998542 26 D 48 3.1270000 0.388134962005 26 D 49 1.4750000 0.662638935134 27 L 50 0.0826700 1.000000000000 1.000000000000 28 L 51 2.6100000 -0.099690000694 -0.110317052469 28 L 52 0.1901000 1.031230007182 1.013900482234 29 L 53 0.8410000 1.000000000000 1.000000000000 30 D 54 0.6452000 1.000000000000 31 D 55 0.2754000 1.000000000000 32 D 56 0.1600000 1.000000000000 IN 33 L 57 71.7600000 0.000733000197 -0.004512997962 33 L 58 7.6540000 1.089781292156 0.031614985726 33 L 59 5.6160000 -2.731089732168 -0.338005847388 33 L 60 2.1040000 2.112844566425 1.213463452114 34 D 61 17.1600000 0.014892998542 34 D 62 3.1270000 0.388134962005 34 D 63 1.4750000 0.662638935134 35 L 64 0.0826700 1.000000000000 1.000000000000 36 L 65 2.6100000 -0.099690000694 -0.110317052469 36 L 66 0.1901000 1.031230007182 1.013900482234 37 L 67 0.8410000 1.000000000000 1.000000000000 38 D 68 0.6452000 1.000000000000 39 D 69 0.2754000 1.000000000000 40 D 70 0.1600000 1.000000000000 IN 41 L 71 71.7600000 0.000733000197 -0.004512997962 41 L 72 7.6540000 1.089781292156 0.031614985726 41 L 73 5.6160000 -2.731089732168 -0.338005847388 41 L 74 2.1040000 2.112844566425 1.213463452114 42 D 75 17.1600000 0.014892998542 42 D 76 3.1270000 0.388134962005 42 D 77 1.4750000 0.662638935134 43 L 78 0.0826700 1.000000000000 1.000000000000 44 L 79 2.6100000 -0.099690000694 -0.110317052469 44 L 80 0.1901000 1.031230007182 1.013900482234 45 L 81 0.8410000 1.000000000000 1.000000000000 46 D 82 0.6452000 1.000000000000 47 D 83 0.2754000 1.000000000000 48 D 84 0.1600000 1.000000000000 IN 49 L 85 71.7600000 0.000733000197 -0.004512997962 49 L 86 7.6540000 1.089781292156 0.031614985726 49 L 87 5.6160000 -2.731089732168 -0.338005847388 49 L 88 2.1040000 2.112844566425 1.213463452114 50 D 89 17.1600000 0.014892998542 50 D 90 3.1270000 0.388134962005 50 D 91 1.4750000 0.662638935134 51 L 92 0.0826700 1.000000000000 1.000000000000 52 L 93 2.6100000 -0.099690000694 -0.110317052469 52 L 94 0.1901000 1.031230007182 1.013900482234 53 L 95 0.8410000 1.000000000000 1.000000000000 54 D 96 0.6452000 1.000000000000 55 D 97 0.2754000 1.000000000000 56 D 98 0.1600000 1.000000000000 IN 57 L 99 71.7600000 0.000733000197 -0.004512997962 57 L 100 7.6540000 1.089781292156 0.031614985726 57 L 101 5.6160000 -2.731089732168 -0.338005847388 57 L 102 2.1040000 2.112844566425 1.213463452114 58 D 103 17.1600000 0.014892998542 58 D 104 3.1270000 0.388134962005 58 D 105 1.4750000 0.662638935134 59 L 106 0.0826700 1.000000000000 1.000000000000 60 L 107 2.6100000 -0.099690000694 -0.110317052469 60 L 108 0.1901000 1.031230007182 1.013900482234 61 L 109 0.8410000 1.000000000000 1.000000000000 62 D 110 0.6452000 1.000000000000 63 D 111 0.2754000 1.000000000000 64 D 112 0.1600000 1.000000000000 IN 65 L 113 71.7600000 0.000733000197 -0.004512997962 65 L 114 7.6540000 1.089781292156 0.031614985726 65 L 115 5.6160000 -2.731089732168 -0.338005847388 65 L 116 2.1040000 2.112844566425 1.213463452114 66 D 117 17.1600000 0.014892998542 66 D 118 3.1270000 0.388134962005 66 D 119 1.4750000 0.662638935134 67 L 120 0.0826700 1.000000000000 1.000000000000 68 L 121 2.6100000 -0.099690000694 -0.110317052469 68 L 122 0.1901000 1.031230007182 1.013900482234 69 L 123 0.8410000 1.000000000000 1.000000000000 70 D 124 0.6452000 1.000000000000 71 D 125 0.2754000 1.000000000000 72 D 126 0.1600000 1.000000000000 IN 73 L 127 71.7600000 0.000733000197 -0.004512997962 73 L 128 7.6540000 1.089781292156 0.031614985726 73 L 129 5.6160000 -2.731089732168 -0.338005847388 73 L 130 2.1040000 2.112844566425 1.213463452114 74 D 131 17.1600000 0.014892998542 74 D 132 3.1270000 0.388134962005 74 D 133 1.4750000 0.662638935134 75 L 134 0.0826700 1.000000000000 1.000000000000 76 L 135 2.6100000 -0.099690000694 -0.110317052469 76 L 136 0.1901000 1.031230007182 1.013900482234 77 L 137 0.8410000 1.000000000000 1.000000000000 78 D 138 0.6452000 1.000000000000 79 D 139 0.2754000 1.000000000000 80 D 140 0.1600000 1.000000000000 N 81 L 141 6.4030000 -0.194941867167 0.129399816130 81 L 142 1.5800000 0.076719508024 0.415704420918 81 L 143 0.5094000 1.001292952691 0.609791625782 82 L 144 0.1623000 1.000000000000 1.000000000000 83 D 145 0.8000000 1.000000000000 AS 84 L 146 2.7090000 0.121478969081 -0.002920001090 84 L 147 1.5780000 -0.518917867926 -0.095054035483 84 L 148 0.4358000 0.428790890865 0.424682158530 84 L 149 0.1776000 0.808077794330 0.671290250586 85 L 150 0.0698400 1.000000000000 1.000000000000 86 D 151 0.2930000 1.000000000000 NI 87 L 152 89.3600000 -0.005220001486 -0.007529000848 87 L 153 7.2650000 -0.683993194749 -0.445862050210 87 L 154 5.5720000 0.251050071480 0.706364079547 87 L 155 1.8500000 1.236451352046 0.753606084867 88 D 156 58.7300000 0.026245993132 88 D 157 16.7100000 0.150333960664 88 D 158 5.7830000 0.413384891834 88 D 159 2.0640000 0.604113841927 89 D 160 0.6752000 1.000000000000 90 L 161 3.2350000 -0.063417993313 0.001136000055 90 L 162 0.1295000 1.013236893168 0.999895048719 91 L 163 0.0432700 1.000000000000 1.000000000000 92 L 164 0.6594000 1.000000000000 1.000000000000 93 D 165 0.1825000 1.000000000000 N 94 L 166 6.4030000 -0.194941867167 0.129399816130 94 L 167 1.5800000 0.076719508024 0.415704420918 94 L 168 0.5094000 1.001292952691 0.609791625782 95 L 169 0.1623000 1.000000000000 1.000000000000 96 D 170 0.8000000 1.000000000000 TOTAL NUMBER OF BASIS SET SHELLS = 96 NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 476 NUMBER OF ELECTRONS = 564 CHARGE OF MOLECULE = 1 SPIN MULTIPLICITY = 3 NUMBER OF OCCUPIED ORBITALS (ALPHA) = 283 NUMBER OF OCCUPIED ORBITALS (BETA ) = 281 TOTAL NUMBER OF ATOMS = 14 THE NUCLEAR REPULSION ENERGY IS 16585.3524242138 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=ROHF RUNTYP=ENERGY EXETYP=RUN MPLEVL= 0 CITYP =NONE CCTYP =NONE VBTYP =NONE DFTTYP=NONE TDDFT =NONE MULT = 3 ICHARG= 1 NZVAR = 0 COORD =UNIQUE PP =SBKJC RELWFN=NONE LOCAL =NONE NUMGRD= F ISPHER= -1 NOSYM = 0 MAXIT = 200 UNITS =ANGS PLTORB= F MOLPLT= F AIMPAC= F FRIEND= NPRINT= 7 IREST = 0 GEOM =INPUT NORMF = 0 NORMP = 0 ITOL = 20 ICUT = 9 INTTYP=BEST GRDTYP=BEST QMTTOL= 1.0E-06 $SYSTEM OPTIONS --------------- REPLICATED MEMORY= 40000000 WORDS (ON EVERY NODE). DISTRIBUTED MEMDDI= 0 MILLION WORDS IN AGGREGATE, MEMDDI DISTRIBUTED OVER 8 PROCESSORS IS 0 WORDS/PROCESSOR. TOTAL MEMORY REQUESTED ON EACH PROCESSOR= 40000000 WORDS. TIMLIM= 10000.00 MINUTES, OR 6.94 DAYS. PARALL= T BALTYP= DLB KDIAG= 0 COREFL= F -------------- ECP POTENTIALS -------------- PARAMETERS FOR "SBKJC-49" ON ATOM 1 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 2 ARE THE SAME AS ATOM 1 PARAMETERS FOR "SBKJC-49" ON ATOM 3 ARE THE SAME AS ATOM 1 PARAMETERS FOR "SBKJC-49" ON ATOM 4 ARE THE SAME AS ATOM 1 PARAMETERS FOR "SBKJC-49" ON ATOM 5 ARE THE SAME AS ATOM 1 PARAMETERS FOR "SBKJC-49" ON ATOM 6 ARE THE SAME AS ATOM 1 PARAMETERS FOR "SBKJC-49" ON ATOM 7 ARE THE SAME AS ATOM 1 PARAMETERS FOR "SBKJC-49" ON ATOM 8 ARE THE SAME AS ATOM 1 PARAMETERS FOR "SBKJC-49" ON ATOM 9 ARE THE SAME AS ATOM 1 PARAMETERS FOR "SBKJC-49" ON ATOM 10 ARE THE SAME AS ATOM 1 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-33" ON ATOM 12 WITH ZCORE 28 AND LMAX 3 ARE FOR L= 3 COEFF N ZETA 1 -4.77028 1 1.64583 FOR L= 0 COEFF N ZETA 1 13.03398 0 20.76160 2 43.12429 2 2.80084 FOR L= 1 COEFF N ZETA 1 6.44063 0 16.05834 2 28.12117 2 2.29432 FOR L= 2 COEFF N ZETA 1 2.23508 0 1.12086 2 4.60721 2 1.12140 PARAMETERS FOR "SBKJC-28" ON ATOM 13 WITH ZCORE 10 AND LMAX 2 ARE FOR L= 2 COEFF N ZETA 1 -3.99337 1 21.36373 FOR L= 0 COEFF N ZETA 1 3.42572 0 2.21817 2 218.54146 2 6.71585 3 -184.10961 2 5.80856 FOR L= 1 COEFF N ZETA 1 3.87540 0 56.45353 2 99.68289 2 13.66534 PARAMETERS FOR "SBKJC- 7" ON ATOM 14 ARE THE SAME AS ATOM 11 THE ECP RUN REMOVES 322 CORE ELECTRONS, AND THE SAME NUMBER OF PROTONS. NUMBER OF ELECTRONS KEPT IN THE CALCULATION IS = 242 NUMBER OF OCCUPIED ORBITALS (ALPHA) KEPT IS = 122 NUMBER OF OCCUPIED ORBITALS (BETA ) KEPT IS = 120 THE ADJUSTED NUCLEAR REPULSION ENERGY= 3072.5103536215 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 EXTRAPOLATION IN EFFECT DAMPING IN EFFECT LEVEL SHIFTING IN EFFECT SOSCF IN EFFECT ORBITAL PRINTING OPTION: NPREO= 1 476 2 1 ------------------------------- INTEGRAL TRANSFORMATION OPTIONS ------------------------------- NWORD = 0 CUTOFF = 1.0E-09 MPTRAN = 0 DIRTRF = T AOINTS =DUP ---------------------- INTEGRAL INPUT OPTIONS ---------------------- NOPK = 1 NORDER= 0 SCHWRZ= T ------------------------------------------ THE POINT GROUP IS CN , NAXIS= 1, ORDER= 1 ------------------------------------------ DIMENSIONS OF THE SYMMETRY SUBSPACES ARE A = 476 ..... DONE SETTING UP THE RUN ..... CPU 0: STEP CPU TIME= 12.12 TOTAL CPU TIME= 12.1 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 12.1 SECONDS, CPU UTILIZATION IS 99.87% ******************** 1 ELECTRON INTEGRALS ******************** TIME TO DO ORDINARY INTEGRALS= 0.10 TIME TO DO ECP INTEGRALS= 2.55 ...... END OF ONE-ELECTRON INTEGRALS ...... CPU 0: STEP CPU TIME= 2.65 TOTAL CPU TIME= 14.8 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 14.8 SECONDS, CPU UTILIZATION IS 99.51% ------------- GUESS OPTIONS ------------- GUESS =MOREAD NORB = 0 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. ALPHA SET(S). 122 ORBITALS ARE OCCUPIED ( 44 CORE ORBITALS). 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 SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BETA SET(S). 120 ORBITALS ARE OCCUPIED ( 44 CORE ORBITALS). 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 ...... END OF INITIAL ORBITAL SELECTION ...... CPU 0: STEP CPU TIME= 1.62 TOTAL CPU TIME= 16.4 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 16.5 SECONDS, CPU UTILIZATION IS 99.18% ---------------------- 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). -------------------- 2 ELECTRON INTEGRALS -------------------- DIRECT SCF METHOD SKIPS INTEGRAL STORAGE ON DISK. DIRECT TRANSFORMATION SKIPS AO INTEGRAL STORAGE ON DISK. ...... END OF TWO-ELECTRON INTEGRALS ..... CPU 0: STEP CPU TIME= 0.04 TOTAL CPU TIME= 16.4 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 16.6 SECONDS, CPU UTILIZATION IS 99.15% --------------------------- ROHF SCF CALCULATION --------------------------- NUCLEAR ENERGY = 3072.5103536215 MAXIT =200 NPUNCH= 2 MULT= 3 EXTRAP=T DAMP=T SHIFT=T RSTRCT=F DIIS=F SOSCF=T DENSITY MATRIX CONV= 2.00E-07 ROHF CANONICALIZATION PARAMETERS C-C O-O V-V ALPHA -0.5000 0.5000 1.5000 BETA 1.5000 0.5000 -0.5000 SOSCF WILL OPTIMIZE 43428 ORBITAL ROTATION ANGLES. SOGTOL= 2.500E-01 MEMORY REQUIRED FOR UHF/ROHF ITERS= 2360652 WORDS. DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=F SCHWARZ INEQUALITY OVERHEAD: 93910 INTEGRALS, T= 0.03 NONZERO BLOCKS ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING INTEGRALS SKIPPED 1 0 -2076.4866556198 -2076.4866556198 0.182362027 0.000000000 0.000000000 1.000000000 2128821166 6304590 ---------------START SECOND ORDER SCF--------------- 2 1 -2076.4865873471 0.0000682727 0.181590338 0.045931877 0.000000000 0.000000000 2128872073 6304206 3 2 -2076.4866554251 -0.0000680780 0.000737751 0.000091442 0.000000000 1.000000000 2128821618 6304588 4 3 -2076.4866554255 -0.0000000004 0.001072145 0.000008575 0.000000000 1.000000000 2128821174 6304589 5 4 -2076.4866554240 0.0000000015 0.001037234 0.000131004 0.000000000 1.000000000 2128822122 6304583 6 5 -2076.4866554257 -0.0000000018 0.000376380 0.000003561 0.000000000 1.000000000 2128821166 6304590 7 6 -2076.4866554248 0.0000000010 0.000354171 0.000046849 0.000000000 1.000000000 2128821040 6304590 8 7 -2076.4866554258 -0.0000000010 0.000148821 0.000001993 0.000000000 1.000000000 2128821166 6304590 9 8 -2076.4866554252 0.0000000006 0.000107906 0.000015621 0.000000000 1.000000000 2128821184 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END OF ROHF CALCULATION ...... CPU 0: STEP CPU TIME= 2294.16 TOTAL CPU TIME= 2310.6 ( 38.5 MIN) TOTAL WALL CLOCK TIME= 2310.6 SECONDS, CPU UTILIZATION IS 100.00% ---------------------------------------------------------------- PROPERTY VALUES FOR THE ROHF SELF-CONSISTENT FIELD WAVEFUNCTION ---------------------------------------------------------------- ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -9802.9761906296 TWO ELECTRON ENERGY = 4653.9791815822 NUCLEAR REPULSION ENERGY = 3072.5103536215 ------------------ TOTAL ENERGY = -2076.4866554258 ELECTRON-ELECTRON POTENTIAL ENERGY = 4653.9791815822 NUCLEUS-ELECTRON POTENTIAL ENERGY = -10636.9688067481 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 3072.5103536215 ------------------ TOTAL POTENTIAL ENERGY = -2910.4792715444 TOTAL KINETIC ENERGY = 833.9926161185 VIRIAL RATIO (V/T) = 3.4898141965 --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES 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0.01595 0.05064 280 IN 7 YZ 0.01577 0.07466 281 IN 8 S 0.79188 0.53287 282 IN 8 X 1.12913 1.07231 283 IN 8 Y 1.11961 1.06223 284 IN 8 Z 1.11895 1.06160 285 IN 8 XX 0.85628 1.03671 286 IN 8 YY 0.85285 1.03424 287 IN 8 ZZ 0.85255 1.03420 288 IN 8 XY 1.24849 1.15122 289 IN 8 XZ 1.24713 1.14979 290 IN 8 YZ 1.24344 1.14628 291 IN 8 S 1.64885 0.37010 292 IN 8 X 0.18810 0.31345 293 IN 8 Y 0.05539 0.11180 294 IN 8 Z 0.06046 0.11437 295 IN 8 S 1.90715 0.24119 296 IN 8 X 0.17900 0.21095 297 IN 8 Y 0.07877 0.09922 298 IN 8 Z 0.07290 0.09129 299 IN 8 S 1.02273 0.53740 300 IN 8 X 0.85502 0.89103 301 IN 8 Y 0.86212 0.89260 302 IN 8 Z 0.86258 0.89267 303 IN 8 XX 0.27650 0.52767 304 IN 8 YY 0.27746 0.53256 305 IN 8 ZZ 0.27745 0.53284 306 IN 8 XY 0.61596 0.65791 307 IN 8 XZ 0.61677 0.65813 308 IN 8 YZ 0.61905 0.65931 309 IN 8 XX -0.17820 0.25998 310 IN 8 YY -0.20062 0.26387 311 IN 8 ZZ -0.20202 0.26579 312 IN 8 XY 0.13080 0.16477 313 IN 8 XZ 0.12867 0.16275 314 IN 8 YZ 0.12762 0.16001 315 IN 8 XX -0.10519 0.21217 316 IN 8 YY -0.09665 0.22712 317 IN 8 ZZ -0.09243 0.22736 318 IN 8 XY 0.01688 0.07991 319 IN 8 XZ 0.01910 0.07374 320 IN 8 YZ 0.01657 0.06443 321 IN 9 S 0.79130 0.53241 322 IN 9 X 1.13139 1.07461 323 IN 9 Y 1.11850 1.06099 324 IN 9 Z 1.12005 1.06273 325 IN 9 XX 0.85761 1.03839 326 IN 9 YY 0.85238 1.03376 327 IN 9 ZZ 0.85266 1.03399 328 IN 9 XY 1.24716 1.14980 329 IN 9 XZ 1.24817 1.15099 330 IN 9 YZ 1.24226 1.14506 331 IN 9 S 1.45074 0.34542 332 IN 9 X 0.17165 0.27852 333 IN 9 Y 0.04528 0.08671 334 IN 9 Z 0.05503 0.09236 335 IN 9 S 1.88313 0.23725 336 IN 9 X 0.19970 0.22972 337 IN 9 Y 0.06912 0.08592 338 IN 9 Z 0.08460 0.10622 339 IN 9 S 1.02526 0.53692 340 IN 9 X 0.85339 0.89005 341 IN 9 Y 0.86291 0.89280 342 IN 9 Z 0.86184 0.89249 343 IN 9 XX 0.28249 0.52355 344 IN 9 YY 0.28631 0.53192 345 IN 9 ZZ 0.28604 0.53072 346 IN 9 XY 0.61650 0.65822 347 IN 9 XZ 0.61556 0.65770 348 IN 9 YZ 0.61952 0.65943 349 IN 9 XX -0.15066 0.26069 350 IN 9 YY -0.18336 0.26352 351 IN 9 ZZ -0.18403 0.26356 352 IN 9 XY 0.13002 0.16297 353 IN 9 XZ 0.13207 0.16674 354 IN 9 YZ 0.12662 0.15905 355 IN 9 XX -0.08586 0.20734 356 IN 9 YY -0.07191 0.21910 357 IN 9 ZZ -0.06959 0.22235 358 IN 9 XY 0.01607 0.07183 359 IN 9 XZ 0.01580 0.07466 360 IN 9 YZ 0.01597 0.05066 361 IN10 S 0.79188 0.53287 362 IN10 X 1.11958 1.06220 363 IN10 Y 1.12914 1.07232 364 IN10 Z 1.11896 1.06161 365 IN10 XX 0.85285 1.03424 366 IN10 YY 0.85630 1.03672 367 IN10 ZZ 0.85256 1.03421 368 IN10 XY 1.24848 1.15120 369 IN10 XZ 1.24343 1.14627 370 IN10 YZ 1.24714 1.14980 371 IN10 S 1.64920 0.37012 372 IN10 X 0.05518 0.11151 373 IN10 Y 0.18797 0.31337 374 IN10 Z 0.06084 0.11500 375 IN10 S 1.90720 0.24119 376 IN10 X 0.07851 0.09893 377 IN10 Y 0.17903 0.21102 378 IN10 Z 0.07307 0.09141 379 IN10 S 1.02273 0.53740 380 IN10 X 0.86214 0.89261 381 IN10 Y 0.85501 0.89103 382 IN10 Z 0.86258 0.89267 383 IN10 XX 0.27743 0.53257 384 IN10 YY 0.27647 0.52767 385 IN10 ZZ 0.27744 0.53284 386 IN10 XY 0.61597 0.65791 387 IN10 XZ 0.61906 0.65932 388 IN10 YZ 0.61677 0.65813 389 IN10 XX -0.20070 0.26389 390 IN10 YY -0.17819 0.25997 391 IN10 ZZ -0.20202 0.26578 392 IN10 XY 0.13076 0.16473 393 IN10 XZ 0.12762 0.16000 394 IN10 YZ 0.12866 0.16273 395 IN10 XX -0.09674 0.22724 396 IN10 YY -0.10529 0.21218 397 IN10 ZZ -0.09241 0.22731 398 IN10 XY 0.01689 0.07980 399 IN10 XZ 0.01658 0.06443 400 IN10 YZ 0.01913 0.07377 401 N 11 S 1.22987 0.65454 402 N 11 X 0.89644 0.82692 403 N 11 Y 0.90609 0.83528 404 N 11 Z 0.94062 0.87042 405 N 11 S 0.42382 0.28887 406 N 11 X 0.67097 0.50860 407 N 11 Y 0.66025 0.50853 408 N 11 Z 0.66369 0.49255 409 N 11 XX 0.01157 0.17363 410 N 11 YY 0.01298 0.17577 411 N 11 ZZ 0.01679 0.17832 412 N 11 XY 0.00088 0.00095 413 N 11 XZ 0.00079 0.00103 414 N 11 YZ 0.00078 0.00102 415 AS12 S 1.50440 0.76520 416 AS12 X 0.98100 0.82538 417 AS12 Y 0.98086 0.82532 418 AS12 Z 0.97184 0.81589 419 AS12 S 0.01835 0.27375 420 AS12 X 0.48002 0.43270 421 AS12 Y 0.47943 0.43290 422 AS12 Z 0.47702 0.42323 423 AS12 XX 0.04244 0.19390 424 AS12 YY 0.04241 0.19389 425 AS12 ZZ 0.04162 0.19550 426 AS12 XY 0.00858 0.01054 427 AS12 XZ 0.00730 0.00772 428 AS12 YZ 0.00728 0.00771 429 NI13 S 1.46691 0.71007 430 NI13 X 1.60233 1.45390 431 NI13 Y 1.60229 1.45386 432 NI13 Z 1.60154 1.45261 433 NI13 XX 0.79953 1.04014 434 NI13 YY 0.79995 1.04053 435 NI13 ZZ 0.77614 1.01908 436 NI13 XY 1.02728 0.98727 437 NI13 XZ 1.05602 1.01512 438 NI13 YZ 1.05569 1.01480 439 NI13 XX 0.41310 0.47465 440 NI13 YY 0.41335 0.47491 441 NI13 ZZ 0.39516 0.45522 442 NI13 XY 0.49970 0.53827 443 NI13 XZ 0.51460 0.55324 444 NI13 YZ 0.51444 0.55306 445 NI13 S 0.23456 0.17385 446 NI13 X 0.09993 0.12431 447 NI13 Y 0.09926 0.12359 448 NI13 Z 0.06898 0.09843 449 NI13 S 0.37750 0.25624 450 NI13 X 0.10720 0.17215 451 NI13 Y 0.10670 0.17143 452 NI13 Z 0.09616 0.15040 453 NI13 S 0.57559 0.38071 454 NI13 X 0.39710 0.53232 455 NI13 Y 0.39712 0.53233 456 NI13 Z 0.39754 0.53229 457 NI13 XX 0.13868 0.23349 458 NI13 YY 0.13859 0.23325 459 NI13 ZZ 0.11612 0.21159 460 NI13 XY 0.14671 0.15379 461 NI13 XZ 0.14650 0.15165 462 NI13 YZ 0.14637 0.15155 463 N 14 S 1.22988 0.65457 464 N 14 X 0.90598 0.83518 465 N 14 Y 0.89642 0.82697 466 N 14 Z 0.94063 0.87042 467 N 14 S 0.42382 0.28892 468 N 14 X 0.66004 0.50861 469 N 14 Y 0.67113 0.50872 470 N 14 Z 0.66354 0.49249 471 N 14 XX 0.01296 0.17579 472 N 14 YY 0.01156 0.17364 473 N 14 ZZ 0.01679 0.17833 474 N 14 XY 0.00088 0.00095 475 N 14 XZ 0.00078 0.00102 476 N 14 YZ 0.00079 0.00103 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 5 1 20.2824117 2 0.0222203 20.2824185 3 0.0085114 0.0085382 19.4818583 4 0.0000021 0.0000021 -0.0008577 20.3859163 5 -0.0000049 -0.0000048 -0.0000827 0.0000000 20.3648256 6 -0.0000201 -0.0000203 -0.0009383 -0.0022656 0.0069736 7 0.0115952 -0.0000525 0.0018780 -0.0016808 -0.0000147 8 0.0132741 0.0002915 -0.0032070 0.0000016 0.0087057 9 -0.0000515 0.0116268 0.0019252 -0.0017020 -0.0000145 10 0.0002955 0.0132734 -0.0032667 0.0000016 0.0086157 11 0.1022055 -0.0025336 0.1669757 0.0000329 -0.0001790 12 -0.0006114 -0.0006111 0.1849535 0.0002009 0.0325374 13 0.0006014 0.0005883 0.3884681 0.2088007 -0.0001235 14 -0.0025298 0.1023141 0.1670780 0.0000336 -0.0001772 6 7 8 9 10 6 20.3699598 7 0.0011350 20.2554974 8 0.0054599 0.0075308 20.4643312 9 0.0010911 0.0003131 -0.0000121 20.2550718 10 0.0054825 -0.0000122 0.0029740 0.0075367 20.4646410 11 0.0011126 0.1141938 0.0220523 -0.0006977 0.0001879 12 0.1566297 -0.0004255 -0.0191140 -0.0004303 -0.0191355 13 0.0799069 0.0319032 -0.0013760 0.0323418 -0.0013631 14 0.0011330 -0.0007000 0.0001793 0.1146721 0.0219396 11 12 13 14 11 6.1103476 12 -0.0402557 5.8436978 13 -0.0323755 -0.0543716 17.7081146 14 -0.0055285 -0.0405028 -0.0324722 6.1097584 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 IN 20.437900 0.562100 20.700603 0.299397 2 IN 20.438051 0.561949 20.700739 0.299261 3 IN 20.401834 0.598166 20.825895 0.174105 4 IN 20.588486 0.411514 20.481970 0.518030 5 IN 20.421057 0.578943 20.635116 0.364884 6 IN 20.625640 0.374360 20.760996 0.239004 7 IN 20.421161 0.578839 20.640975 0.359025 8 IN 20.501091 0.498909 20.777824 0.222176 9 IN 20.421670 0.578330 20.641131 0.358869 10 IN 20.501170 0.498830 20.777972 0.222028 11 N 6.435538 -1.435538 5.516433 -0.516433 12 AS 6.042561 -1.042561 5.403635 -0.403635 13 NI 18.328643 -0.328643 18.620086 -0.620086 14 N 6.435198 -1.435198 5.516626 -0.516626 ------------------------------- BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050 ------------------------------- BOND BOND BOND ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER 1 2 4.038 0.075 1 7 3.680 0.051 1 11 2.164 0.617 2 9 3.679 0.051 2 14 2.164 0.617 3 5 5.537 0.055 3 6 3.488 0.126 3 7 3.291 0.089 3 9 3.290 0.090 3 11 2.209 0.587 3 12 2.795 0.539 3 13 2.808 0.730 3 14 2.209 0.587 4 13 3.016 0.590 5 12 2.776 0.534 6 12 2.708 0.762 6 13 3.301 0.228 7 11 2.209 0.578 7 13 3.533 0.130 8 11 2.323 0.386 8 12 3.187 0.257 9 13 3.530 0.130 9 14 2.210 0.579 10 12 3.185 0.258 10 14 2.324 0.385 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 IN 0.853 0.853 0.000 2 IN 0.853 0.853 0.000 3 IN 2.965 2.965 0.001 4 IN 1.152 0.633 0.519 5 IN 0.697 0.697 0.000 6 IN 1.266 1.266 0.000 7 IN 0.921 0.921 0.000 8 IN 0.853 0.853 0.000 9 IN 0.923 0.923 0.000 10 IN 0.853 0.853 0.000 11 N 2.202 2.201 0.000 12 AS 2.369 2.369 0.000 13 NI 2.929 1.883 1.046 14 N 2.202 2.202 0.000 ----------------------------------------- ATOMIC SPIN DENSITY AT THE NUCLEUS (A.U.) ----------------------------------------- SPIN DENS ALPHA DENS BETA DENS 1 IN 21.0 0.0000000 0.00002 0.00002 2 IN 21.0 0.0000000 0.00002 0.00002 3 IN 21.0 0.0000001 0.00002 0.00002 4 IN 21.0 0.0000000 0.00002 0.00002 5 IN 21.0 0.0000000 0.00002 0.00002 6 IN 21.0 0.0000000 0.00002 0.00002 7 IN 21.0 0.0000000 0.00002 0.00002 8 IN 21.0 0.0000000 0.00002 0.00002 9 IN 21.0 0.0000000 0.00002 0.00002 10 IN 21.0 0.0000000 0.00002 0.00002 11 N 5.0 0.0000006 0.00081 0.00081 12 AS 5.0 0.0000000 0.00000 0.00000 13 NI 18.0 0.0000000 0.00002 0.00002 14 N 5.0 0.0000006 0.00081 0.00081 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 5.559784 5.671178 5.785637 1.00 (A.U.) DX DY DZ /D/ (DEBYE) 3.304749 -3.308991 2.275916 5.201018 ...... END OF PROPERTY EVALUATION ...... CPU 0: STEP CPU TIME= 3.91 TOTAL CPU TIME= 2314.5 ( 38.6 MIN) TOTAL WALL CLOCK TIME= 2314.5 SECONDS, CPU UTILIZATION IS 100.00% 2404752 WORDS OF DYNAMIC MEMORY USED EXECUTION OF GAMESS TERMINATED NORMALLY Fri Aug 6 18:27:07 2010 ----- accounting info ----- Fri Aug 6 18:27:10 EDT 2010 Files used on the master node pople4700.psc.teragrid.org were: -rw-r--r-- 1 lpozhar ph8r6hp 3676041 2010-08-06 18:27 .//In10AsNiN2OwnVac-GEOM-M3-En-new.dat -rw-r--r-- 1 lpozhar ph8r6hp 20597863 2010-08-06 17:48 .//In10AsNiN2OwnVac-GEOM-M3-En-new.F05 -rw-r--r-- 1 lpozhar ph8r6hp 23722000 2010-08-06 18:27 .//In10AsNiN2OwnVac-GEOM-M3-En-new.F10 -rw-r--r-- 1 lpozhar ph8r6hp 20597863 2010-08-06 17:48 .//In10AsNiN2OwnVac-GEOM-M3-En-new.inp -rw-r--r-- 1 lpozhar ph8r6hp 3345449 2010-08-06 18:27 .//In10AsNiN2OwnVac-GEOM-M3-En-new.out 18518.524u 8.868s 38:45.56 796.6% 0+0k 0+0io 3pf+0w