----- GAMESS execution script ----- This job is running on host gluon.phys.uidaho.edu under operating system Linux at Sun May 8 23:05:56 PDT 2011 Available scratch disk space (Kbyte units) at beginning of the job is Filesystem 1K-blocks Used Available Use% Mounted on 10.0.0.1:/home 1953427040 15528160 1937898880 1% /home Distributed Data Interface kickoff program. Initiating 4 compute processes on 1 nodes to run the following command: /usr/local/gamess/gamess.00.x Ni14O12SheetM1C3 ****************************************************** * 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 LINUX 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 4 PROCESSORS IN 1 NODES. EXECUTION OF GAMESS BEGUN Sun May 8 23:06:16 2011 ECHO OF THE FIRST FEW INPUT CARDS - INPUT CARD> $CONTRL SCFTYP=RHF RUNTYP=ENERGY ECP=SBKJC $END INPUT CARD> $CONTRL ICHARG=0 MULT=1 COORD=UNIQUE $END INPUT CARD> $CONTRL INTTYP=HONDO ITOL=20 ICUT=9 MAXIT=200 $END INPUT CARD> $SYSTEM TIMLIM=10000 MWORDS=30 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>** $STATPT OPTTOL=0.0005 NSTEP=200 HSSEND=.T. $END INPUT CARD> $GUESS GUESS=MOREAD $END INPUT CARD> $DATA INPUT CARD>Title: Ni14O12SheetM1C3 INPUT CARD>CN 1 INPUT CARD> INPUT CARD>O 8.0 0.0000000000 0.0000000000 -0.7220000000 INPUT CARD> SBKJC 0 INPUT CARD> D 1 INPUT CARD> 1 1.6000000000 1.00000000 INPUT CARD> D 1 INPUT CARD> 1 0.4000000000 1.00000000 INPUT CARD> INPUT CARD>O 8.0 0.0000000000 0.0000000000 0.7220000000 INPUT CARD> SBKJC 0 INPUT CARD> D 1 INPUT CARD> 1 1.6000000000 1.00000000 INPUT CARD> D 1 INPUT CARD> 1 0.4000000000 1.00000000 INPUT CARD> INPUT CARD>O 8.0 -2.5000000000 0.0000000000 0.7220000000 INPUT CARD> SBKJC 0 INPUT CARD> D 1 INPUT CARD> 1 1.6000000000 1.00000000 INPUT CARD> D 1 INPUT CARD> 1 0.4000000000 1.00000000 INPUT CARD> INPUT CARD>O 8.0 -2.5000000000 0.0000000000 -0.7220000000 INPUT CARD> SBKJC 0 INPUT CARD> D 1 INPUT CARD> 1 1.6000000000 1.00000000 INPUT CARD> D 1 INPUT CARD> 1 0.4000000000 1.00000000 INPUT CARD> INPUT CARD>O 8.0 2.5000000000 0.0000000000 0.7200000000 INPUT CARD> SBKJC 0 INPUT CARD> D 1 INPUT CARD> 1 1.6000000000 1.00000000 INPUT CARD> D 1 INPUT CARD> 1 0.4000000000 1.00000000 INPUT CARD> 30000000 WORDS OF MEMORY AVAILABLE RUN TITLE --------- Title: Ni14O12SheetM1C3 THE POINT GROUP OF THE MOLECULE IS CN THE ORDER OF THE PRINCIPAL AXIS IS 1 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z O 8.0 0.0000000000 0.0000000000 -1.3643821631 O 8.0 0.0000000000 0.0000000000 1.3643821631 O 8.0 -4.7243149693 0.0000000000 1.3643821631 O 8.0 -4.7243149693 0.0000000000 -1.3643821631 O 8.0 4.7243149693 0.0000000000 1.3606027112 O 8.0 -9.4486299386 0.0000000000 1.3643821631 O 8.0 -9.4486299386 0.0000000000 -1.3643821631 NI 28.0 7.0864724540 2.3621574847 0.0000000000 NI 28.0 -11.8107874233 -2.3621574847 0.0000000000 NI 28.0 -11.8107874233 2.3621574847 0.0000000000 NI 28.0 -7.0864724540 2.3621574847 0.0000000000 NI 28.0 -2.3621574847 2.3621574847 0.0000000000 NI 28.0 16.5351023926 -2.3621574847 0.0000000000 NI 28.0 16.5351023926 2.3621574847 0.0000000000 NI 28.0 11.8107874233 -2.3621574847 0.0000000000 NI 28.0 11.8107874233 2.3621574847 0.0000000000 O 8.0 9.4486299386 0.0000000000 1.3643821631 O 8.0 9.4486299386 0.0000000000 -1.3643821631 O 8.0 14.1729449079 0.0000000000 1.3606027112 O 8.0 14.1729449079 0.0000000000 -1.3643821631 NI 28.0 7.0864724540 -2.3621574847 0.0000000000 O 8.0 4.7243149693 0.0000000000 -1.3643821631 NI 28.0 2.3621574847 2.3621574847 0.0000000000 NI 28.0 2.3621574847 -2.3621574847 0.0000000000 NI 28.0 -2.3621574847 -2.3621574847 0.0000000000 NI 28.0 -7.0864724540 -2.3621574847 0.0000000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 O 2 O 3 O 4 O 5 O 1 O 0.0000000 1.4440000 * 2.8870636 * 2.5000000 * 2.8860638 * 2 O 1.4440000 * 0.0000000 2.5000000 * 2.8870636 * 2.5000008 * 3 O 2.8870636 * 2.5000000 * 0.0000000 1.4440000 * 5.0000004 4 O 2.5000000 * 2.8870636 * 1.4440000 * 0.0000000 5.2037836 5 O 2.8860638 * 2.5000008 * 5.0000004 5.2037836 0.0000000 6 O 5.2043382 5.0000000 2.5000000 * 2.8870636 * 7.5000003 7 O 5.0000000 5.2043382 2.8870636 * 2.5000000 * 7.6373663 8 NI 4.0182439 4.0182439 6.4145369 6.4145369 1.9087692 * 9 NI 6.4145369 6.4145369 4.0182439 4.0182439 8.8681114 10 NI 6.4145369 6.4145369 4.0182439 4.0182439 8.8681114 11 NI 4.0182439 4.0182439 1.9095245 * 1.9095245 * 6.4143121 12 NI 1.9095245 * 1.9095245 * 1.9095245 * 1.9095245 * 4.0178850 13 NI 8.8682740 8.8682740 11.3422345 11.3422345 6.4143121 14 NI 8.8682740 8.8682740 11.3422345 11.3422345 6.4143121 15 NI 6.4145369 6.4145369 8.8682740 8.8682740 4.0178850 16 NI 6.4145369 6.4145369 8.8682740 8.8682740 4.0178850 17 O 5.2043382 5.0000000 7.5000000 7.6377442 2.5000008 * 18 O 5.0000000 5.2043382 7.6377442 7.5000000 2.8860638 * 19 O 7.6373663 7.5000003 10.0000002 10.1034333 5.0000000 20 O 7.5000000 7.6377442 10.1037189 10.0000000 5.2037836 21 NI 4.0182439 4.0182439 6.4145369 6.4145369 1.9087692 * 22 O 2.5000000 * 2.8870636 * 5.2043382 5.0000000 1.4420000 * 23 NI 1.9095245 * 1.9095245 * 4.0182439 4.0182439 1.9087692 * 24 NI 1.9095245 * 1.9095245 * 4.0182439 4.0182439 1.9087692 * 25 NI 1.9095245 * 1.9095245 * 1.9095245 * 1.9095245 * 4.0178850 26 NI 4.0182439 4.0182439 1.9095245 * 1.9095245 * 6.4143121 6 O 7 O 8 NI 9 NI 10 NI 1 O 5.2043382 5.0000000 4.0182439 6.4145369 6.4145369 2 O 5.0000000 5.2043382 4.0182439 6.4145369 6.4145369 3 O 2.5000000 * 2.8870636 * 6.4145369 4.0182439 4.0182439 4 O 2.8870636 * 2.5000000 * 6.4145369 4.0182439 4.0182439 5 O 7.5000003 7.6373663 1.9087692 * 8.8681114 8.8681114 6 O 0.0000000 1.4440000 * 8.8682740 1.9095245 * 1.9095245 * 7 O 1.4440000 * 0.0000000 8.8682740 1.9095245 * 1.9095245 * 8 NI 8.8682740 8.8682740 0.0000000 10.3077641 10.0000000 9 NI 1.9095245 * 1.9095245 * 10.3077641 0.0000000 2.5000000 * 10 NI 1.9095245 * 1.9095245 * 10.0000000 2.5000000 * 0.0000000 11 NI 1.9095245 * 1.9095245 * 7.5000000 3.5355339 2.5000000 * 12 NI 4.0182439 4.0182439 5.0000000 5.5901699 5.0000000 13 NI 13.8255663 13.8255663 5.5901699 15.0000000 15.2069063 14 NI 13.8255663 13.8255663 5.0000000 15.2069063 15.0000000 15 NI 11.3422345 11.3422345 3.5355339 12.5000000 12.7475488 16 NI 11.3422345 11.3422345 2.5000000 * 12.7475488 12.5000000 17 O 10.0000000 10.1037189 1.9095245 * 11.3422345 11.3422345 18 O 10.1037189 10.0000000 1.9095245 * 11.3422345 11.3422345 19 O 12.5000002 12.5828997 4.0178850 13.8254620 13.8254620 20 O 12.5831290 12.5000000 4.0182439 13.8255663 13.8255663 21 NI 8.8682740 8.8682740 2.5000000 * 10.0000000 10.3077641 22 O 7.6377442 7.5000000 1.9095245 * 8.8682740 8.8682740 23 NI 6.4145369 6.4145369 2.5000000 * 7.9056942 7.5000000 24 NI 6.4145369 6.4145369 3.5355339 7.5000000 7.9056942 25 NI 4.0182439 4.0182439 5.5901699 5.0000000 5.5901699 26 NI 1.9095245 * 1.9095245 * 7.9056942 2.5000000 * 3.5355339 11 NI 12 NI 13 NI 14 NI 15 NI 1 O 4.0182439 1.9095245 * 8.8682740 8.8682740 6.4145369 2 O 4.0182439 1.9095245 * 8.8682740 8.8682740 6.4145369 3 O 1.9095245 * 1.9095245 * 11.3422345 11.3422345 8.8682740 4 O 1.9095245 * 1.9095245 * 11.3422345 11.3422345 8.8682740 5 O 6.4143121 4.0178850 6.4143121 6.4143121 4.0178850 6 O 1.9095245 * 4.0182439 13.8255663 13.8255663 11.3422345 7 O 1.9095245 * 4.0182439 13.8255663 13.8255663 11.3422345 8 NI 7.5000000 5.0000000 5.5901699 5.0000000 3.5355339 9 NI 3.5355339 5.5901699 15.0000000 15.2069063 12.5000000 10 NI 2.5000000 * 5.0000000 15.2069063 15.0000000 12.7475488 11 NI 0.0000000 2.5000000 * 12.7475488 12.5000000 10.3077641 12 NI 2.5000000 * 0.0000000 10.3077641 10.0000000 7.9056942 13 NI 12.7475488 10.3077641 0.0000000 2.5000000 * 2.5000000 * 14 NI 12.5000000 10.0000000 2.5000000 * 0.0000000 3.5355339 15 NI 10.3077641 7.9056942 2.5000000 * 3.5355339 0.0000000 16 NI 10.0000000 7.5000000 3.5355339 2.5000000 * 2.5000000 * 17 O 8.8682740 6.4145369 4.0182439 4.0182439 1.9095245 * 18 O 8.8682740 6.4145369 4.0182439 4.0182439 1.9095245 * 19 O 11.3421074 8.8681114 1.9087692 * 1.9087692 * 1.9087692 * 20 O 11.3422345 8.8682740 1.9095245 * 1.9095245 * 1.9095245 * 21 NI 7.9056942 5.5901699 5.0000000 5.5901699 2.5000000 * 22 O 6.4145369 4.0182439 6.4145369 6.4145369 4.0182439 23 NI 5.0000000 2.5000000 * 7.9056942 7.5000000 5.5901699 24 NI 5.5901699 3.5355339 7.5000000 7.9056942 5.0000000 25 NI 3.5355339 2.5000000 * 10.0000000 10.3077641 7.5000000 26 NI 2.5000000 * 3.5355339 12.5000000 12.7475488 10.0000000 16 NI 17 O 18 O 19 O 20 O 1 O 6.4145369 5.2043382 5.0000000 7.6373663 7.5000000 2 O 6.4145369 5.0000000 5.2043382 7.5000003 7.6377442 3 O 8.8682740 7.5000000 7.6377442 10.0000002 10.1037189 4 O 8.8682740 7.6377442 7.5000000 10.1034333 10.0000000 5 O 4.0178850 2.5000008 * 2.8860638 * 5.0000000 5.2037836 6 O 11.3422345 10.0000000 10.1037189 12.5000002 12.5831290 7 O 11.3422345 10.1037189 10.0000000 12.5828997 12.5000000 8 NI 2.5000000 * 1.9095245 * 1.9095245 * 4.0178850 4.0182439 9 NI 12.7475488 11.3422345 11.3422345 13.8254620 13.8255663 10 NI 12.5000000 11.3422345 11.3422345 13.8254620 13.8255663 11 NI 10.0000000 8.8682740 8.8682740 11.3421074 11.3422345 12 NI 7.5000000 6.4145369 6.4145369 8.8681114 8.8682740 13 NI 3.5355339 4.0182439 4.0182439 1.9087692 * 1.9095245 * 14 NI 2.5000000 * 4.0182439 4.0182439 1.9087692 * 1.9095245 * 15 NI 2.5000000 * 1.9095245 * 1.9095245 * 1.9087692 * 1.9095245 * 16 NI 0.0000000 1.9095245 * 1.9095245 * 1.9087692 * 1.9095245 * 17 O 1.9095245 * 0.0000000 1.4440000 * 2.5000008 * 2.8870636 * 18 O 1.9095245 * 1.4440000 * 0.0000000 2.8860638 * 2.5000000 * 19 O 1.9087692 * 2.5000008 * 2.8860638 * 0.0000000 1.4420000 * 20 O 1.9095245 * 2.8870636 * 2.5000000 * 1.4420000 * 0.0000000 21 NI 3.5355339 1.9095245 * 1.9095245 * 4.0178850 4.0182439 22 O 4.0182439 2.8870636 * 2.5000000 * 5.2037836 5.0000000 23 NI 5.0000000 4.0182439 4.0182439 6.4143121 6.4145369 24 NI 5.5901699 4.0182439 4.0182439 6.4143121 6.4145369 25 NI 7.9056942 6.4145369 6.4145369 8.8681114 8.8682740 26 NI 10.3077641 8.8682740 8.8682740 11.3421074 11.3422345 21 NI 22 O 23 NI 24 NI 25 NI 1 O 4.0182439 2.5000000 * 1.9095245 * 1.9095245 * 1.9095245 * 2 O 4.0182439 2.8870636 * 1.9095245 * 1.9095245 * 1.9095245 * 3 O 6.4145369 5.2043382 4.0182439 4.0182439 1.9095245 * 4 O 6.4145369 5.0000000 4.0182439 4.0182439 1.9095245 * 5 O 1.9087692 * 1.4420000 * 1.9087692 * 1.9087692 * 4.0178850 6 O 8.8682740 7.6377442 6.4145369 6.4145369 4.0182439 7 O 8.8682740 7.5000000 6.4145369 6.4145369 4.0182439 8 NI 2.5000000 * 1.9095245 * 2.5000000 * 3.5355339 5.5901699 9 NI 10.0000000 8.8682740 7.9056942 7.5000000 5.0000000 10 NI 10.3077641 8.8682740 7.5000000 7.9056942 5.5901699 11 NI 7.9056942 6.4145369 5.0000000 5.5901699 3.5355339 12 NI 5.5901699 4.0182439 2.5000000 * 3.5355339 2.5000000 * 13 NI 5.0000000 6.4145369 7.9056942 7.5000000 10.0000000 14 NI 5.5901699 6.4145369 7.5000000 7.9056942 10.3077641 15 NI 2.5000000 * 4.0182439 5.5901699 5.0000000 7.5000000 16 NI 3.5355339 4.0182439 5.0000000 5.5901699 7.9056942 17 O 1.9095245 * 2.8870636 * 4.0182439 4.0182439 6.4145369 18 O 1.9095245 * 2.5000000 * 4.0182439 4.0182439 6.4145369 19 O 4.0178850 5.2037836 6.4143121 6.4143121 8.8681114 20 O 4.0182439 5.0000000 6.4145369 6.4145369 8.8682740 21 NI 0.0000000 1.9095245 * 3.5355339 2.5000000 * 5.0000000 22 O 1.9095245 * 0.0000000 1.9095245 * 1.9095245 * 4.0182439 23 NI 3.5355339 1.9095245 * 0.0000000 2.5000000 * 3.5355339 24 NI 2.5000000 * 1.9095245 * 2.5000000 * 0.0000000 2.5000000 * 25 NI 5.0000000 4.0182439 3.5355339 2.5000000 * 0.0000000 26 NI 7.5000000 6.4145369 5.5901699 5.0000000 2.5000000 * 26 NI 1 O 4.0182439 2 O 4.0182439 3 O 1.9095245 * 4 O 1.9095245 * 5 O 6.4143121 6 O 1.9095245 * 7 O 1.9095245 * 8 NI 7.9056942 9 NI 2.5000000 * 10 NI 3.5355339 11 NI 2.5000000 * 12 NI 3.5355339 13 NI 12.5000000 14 NI 12.7475488 15 NI 10.0000000 16 NI 10.3077641 17 O 8.8682740 18 O 8.8682740 19 O 11.3421074 20 O 11.3422345 21 NI 7.5000000 22 O 6.4145369 23 NI 5.5901699 24 NI 5.0000000 25 NI 2.5000000 * 26 NI 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) O 1 L 1 8.5190000 -0.190916380557 0.136122017317 1 L 2 2.0730000 0.108716454491 0.432456693338 1 L 3 0.6471000 0.975181086171 0.594759351217 2 L 4 0.2000000 1.000000000000 1.000000000000 3 D 5 1.6000000 1.000000000000 4 D 6 0.4000000 1.000000000000 O 5 L 7 8.5190000 -0.190916380557 0.136122017317 5 L 8 2.0730000 0.108716454491 0.432456693338 5 L 9 0.6471000 0.975181086171 0.594759351217 6 L 10 0.2000000 1.000000000000 1.000000000000 7 D 11 1.6000000 1.000000000000 8 D 12 0.4000000 1.000000000000 O 9 L 13 8.5190000 -0.190916380557 0.136122017317 9 L 14 2.0730000 0.108716454491 0.432456693338 9 L 15 0.6471000 0.975181086171 0.594759351217 10 L 16 0.2000000 1.000000000000 1.000000000000 11 D 17 1.6000000 1.000000000000 12 D 18 0.4000000 1.000000000000 O 13 L 19 8.5190000 -0.190916380557 0.136122017317 13 L 20 2.0730000 0.108716454491 0.432456693338 13 L 21 0.6471000 0.975181086171 0.594759351217 14 L 22 0.2000000 1.000000000000 1.000000000000 15 D 23 1.6000000 1.000000000000 16 D 24 0.4000000 1.000000000000 O 17 L 25 8.5190000 -0.190916380557 0.136122017317 17 L 26 2.0730000 0.108716454491 0.432456693338 17 L 27 0.6471000 0.975181086171 0.594759351217 18 L 28 0.2000000 1.000000000000 1.000000000000 19 D 29 1.6000000 1.000000000000 20 D 30 0.4000000 1.000000000000 O 21 L 31 8.5190000 -0.190916380557 0.136122017317 21 L 32 2.0730000 0.108716454491 0.432456693338 21 L 33 0.6471000 0.975181086171 0.594759351217 22 L 34 0.2000000 1.000000000000 1.000000000000 23 D 35 1.6000000 1.000000000000 24 D 36 0.4000000 1.000000000000 O 25 L 37 8.5190000 -0.190916380557 0.136122017317 25 L 38 2.0730000 0.108716454491 0.432456693338 25 L 39 0.6471000 0.975181086171 0.594759351217 26 L 40 0.2000000 1.000000000000 1.000000000000 27 D 41 1.6000000 1.000000000000 28 D 42 0.4000000 1.000000000000 NI 29 L 43 89.3600000 -0.005220001486 -0.007529000848 29 L 44 7.2650000 -0.683993194749 -0.445862050210 29 L 45 5.5720000 0.251050071480 0.706364079547 29 L 46 1.8500000 1.236451352046 0.753606084867 30 D 47 58.7300000 0.026245993132 30 D 48 16.7100000 0.150333960664 30 D 49 5.7830000 0.413384891834 30 D 50 2.0640000 0.604113841927 31 D 51 0.6752000 1.000000000000 32 L 52 3.2350000 -0.063417993313 0.001136000055 32 L 53 0.1295000 1.013236893168 0.999895048719 33 L 54 0.0432700 1.000000000000 1.000000000000 34 L 55 0.6594000 1.000000000000 1.000000000000 35 D 56 0.1825000 1.000000000000 NI 36 L 57 89.3600000 -0.005220001486 -0.007529000848 36 L 58 7.2650000 -0.683993194749 -0.445862050210 36 L 59 5.5720000 0.251050071480 0.706364079547 36 L 60 1.8500000 1.236451352046 0.753606084867 37 D 61 58.7300000 0.026245993132 37 D 62 16.7100000 0.150333960664 37 D 63 5.7830000 0.413384891834 37 D 64 2.0640000 0.604113841927 38 D 65 0.6752000 1.000000000000 39 L 66 3.2350000 -0.063417993313 0.001136000055 39 L 67 0.1295000 1.013236893168 0.999895048719 40 L 68 0.0432700 1.000000000000 1.000000000000 41 L 69 0.6594000 1.000000000000 1.000000000000 42 D 70 0.1825000 1.000000000000 NI 43 L 71 89.3600000 -0.005220001486 -0.007529000848 43 L 72 7.2650000 -0.683993194749 -0.445862050210 43 L 73 5.5720000 0.251050071480 0.706364079547 43 L 74 1.8500000 1.236451352046 0.753606084867 44 D 75 58.7300000 0.026245993132 44 D 76 16.7100000 0.150333960664 44 D 77 5.7830000 0.413384891834 44 D 78 2.0640000 0.604113841927 45 D 79 0.6752000 1.000000000000 46 L 80 3.2350000 -0.063417993313 0.001136000055 46 L 81 0.1295000 1.013236893168 0.999895048719 47 L 82 0.0432700 1.000000000000 1.000000000000 48 L 83 0.6594000 1.000000000000 1.000000000000 49 D 84 0.1825000 1.000000000000 NI 50 L 85 89.3600000 -0.005220001486 -0.007529000848 50 L 86 7.2650000 -0.683993194749 -0.445862050210 50 L 87 5.5720000 0.251050071480 0.706364079547 50 L 88 1.8500000 1.236451352046 0.753606084867 51 D 89 58.7300000 0.026245993132 51 D 90 16.7100000 0.150333960664 51 D 91 5.7830000 0.413384891834 51 D 92 2.0640000 0.604113841927 52 D 93 0.6752000 1.000000000000 53 L 94 3.2350000 -0.063417993313 0.001136000055 53 L 95 0.1295000 1.013236893168 0.999895048719 54 L 96 0.0432700 1.000000000000 1.000000000000 55 L 97 0.6594000 1.000000000000 1.000000000000 56 D 98 0.1825000 1.000000000000 NI 57 L 99 89.3600000 -0.005220001486 -0.007529000848 57 L 100 7.2650000 -0.683993194749 -0.445862050210 57 L 101 5.5720000 0.251050071480 0.706364079547 57 L 102 1.8500000 1.236451352046 0.753606084867 58 D 103 58.7300000 0.026245993132 58 D 104 16.7100000 0.150333960664 58 D 105 5.7830000 0.413384891834 58 D 106 2.0640000 0.604113841927 59 D 107 0.6752000 1.000000000000 60 L 108 3.2350000 -0.063417993313 0.001136000055 60 L 109 0.1295000 1.013236893168 0.999895048719 61 L 110 0.0432700 1.000000000000 1.000000000000 62 L 111 0.6594000 1.000000000000 1.000000000000 63 D 112 0.1825000 1.000000000000 NI 64 L 113 89.3600000 -0.005220001486 -0.007529000848 64 L 114 7.2650000 -0.683993194749 -0.445862050210 64 L 115 5.5720000 0.251050071480 0.706364079547 64 L 116 1.8500000 1.236451352046 0.753606084867 65 D 117 58.7300000 0.026245993132 65 D 118 16.7100000 0.150333960664 65 D 119 5.7830000 0.413384891834 65 D 120 2.0640000 0.604113841927 66 D 121 0.6752000 1.000000000000 67 L 122 3.2350000 -0.063417993313 0.001136000055 67 L 123 0.1295000 1.013236893168 0.999895048719 68 L 124 0.0432700 1.000000000000 1.000000000000 69 L 125 0.6594000 1.000000000000 1.000000000000 70 D 126 0.1825000 1.000000000000 NI 71 L 127 89.3600000 -0.005220001486 -0.007529000848 71 L 128 7.2650000 -0.683993194749 -0.445862050210 71 L 129 5.5720000 0.251050071480 0.706364079547 71 L 130 1.8500000 1.236451352046 0.753606084867 72 D 131 58.7300000 0.026245993132 72 D 132 16.7100000 0.150333960664 72 D 133 5.7830000 0.413384891834 72 D 134 2.0640000 0.604113841927 73 D 135 0.6752000 1.000000000000 74 L 136 3.2350000 -0.063417993313 0.001136000055 74 L 137 0.1295000 1.013236893168 0.999895048719 75 L 138 0.0432700 1.000000000000 1.000000000000 76 L 139 0.6594000 1.000000000000 1.000000000000 77 D 140 0.1825000 1.000000000000 NI 78 L 141 89.3600000 -0.005220001486 -0.007529000848 78 L 142 7.2650000 -0.683993194749 -0.445862050210 78 L 143 5.5720000 0.251050071480 0.706364079547 78 L 144 1.8500000 1.236451352046 0.753606084867 79 D 145 58.7300000 0.026245993132 79 D 146 16.7100000 0.150333960664 79 D 147 5.7830000 0.413384891834 79 D 148 2.0640000 0.604113841927 80 D 149 0.6752000 1.000000000000 81 L 150 3.2350000 -0.063417993313 0.001136000055 81 L 151 0.1295000 1.013236893168 0.999895048719 82 L 152 0.0432700 1.000000000000 1.000000000000 83 L 153 0.6594000 1.000000000000 1.000000000000 84 D 154 0.1825000 1.000000000000 NI 85 L 155 89.3600000 -0.005220001486 -0.007529000848 85 L 156 7.2650000 -0.683993194749 -0.445862050210 85 L 157 5.5720000 0.251050071480 0.706364079547 85 L 158 1.8500000 1.236451352046 0.753606084867 86 D 159 58.7300000 0.026245993132 86 D 160 16.7100000 0.150333960664 86 D 161 5.7830000 0.413384891834 86 D 162 2.0640000 0.604113841927 87 D 163 0.6752000 1.000000000000 88 L 164 3.2350000 -0.063417993313 0.001136000055 88 L 165 0.1295000 1.013236893168 0.999895048719 89 L 166 0.0432700 1.000000000000 1.000000000000 90 L 167 0.6594000 1.000000000000 1.000000000000 91 D 168 0.1825000 1.000000000000 O 92 L 169 8.5190000 -0.190916380557 0.136122017317 92 L 170 2.0730000 0.108716454491 0.432456693338 92 L 171 0.6471000 0.975181086171 0.594759351217 93 L 172 0.2000000 1.000000000000 1.000000000000 94 D 173 1.6000000 1.000000000000 95 D 174 0.4000000 1.000000000000 O 96 L 175 8.5190000 -0.190916380557 0.136122017317 96 L 176 2.0730000 0.108716454491 0.432456693338 96 L 177 0.6471000 0.975181086171 0.594759351217 97 L 178 0.2000000 1.000000000000 1.000000000000 98 D 179 1.6000000 1.000000000000 99 D 180 0.4000000 1.000000000000 O 100 L 181 8.5190000 -0.190916380557 0.136122017317 100 L 182 2.0730000 0.108716454491 0.432456693338 100 L 183 0.6471000 0.975181086171 0.594759351217 101 L 184 0.2000000 1.000000000000 1.000000000000 102 D 185 1.6000000 1.000000000000 103 D 186 0.4000000 1.000000000000 O 104 L 187 8.5190000 -0.190916380557 0.136122017317 104 L 188 2.0730000 0.108716454491 0.432456693338 104 L 189 0.6471000 0.975181086171 0.594759351217 105 L 190 0.2000000 1.000000000000 1.000000000000 106 D 191 1.6000000 1.000000000000 107 D 192 0.4000000 1.000000000000 NI 108 L 193 89.3600000 -0.005220001486 -0.007529000848 108 L 194 7.2650000 -0.683993194749 -0.445862050210 108 L 195 5.5720000 0.251050071480 0.706364079547 108 L 196 1.8500000 1.236451352046 0.753606084867 109 D 197 58.7300000 0.026245993132 109 D 198 16.7100000 0.150333960664 109 D 199 5.7830000 0.413384891834 109 D 200 2.0640000 0.604113841927 110 D 201 0.6752000 1.000000000000 111 L 202 3.2350000 -0.063417993313 0.001136000055 111 L 203 0.1295000 1.013236893168 0.999895048719 112 L 204 0.0432700 1.000000000000 1.000000000000 113 L 205 0.6594000 1.000000000000 1.000000000000 114 D 206 0.1825000 1.000000000000 O 115 L 207 8.5190000 -0.190916380557 0.136122017317 115 L 208 2.0730000 0.108716454491 0.432456693338 115 L 209 0.6471000 0.975181086171 0.594759351217 116 L 210 0.2000000 1.000000000000 1.000000000000 117 D 211 1.6000000 1.000000000000 118 D 212 0.4000000 1.000000000000 NI 119 L 213 89.3600000 -0.005220001486 -0.007529000848 119 L 214 7.2650000 -0.683993194749 -0.445862050210 119 L 215 5.5720000 0.251050071480 0.706364079547 119 L 216 1.8500000 1.236451352046 0.753606084867 120 D 217 58.7300000 0.026245993132 120 D 218 16.7100000 0.150333960664 120 D 219 5.7830000 0.413384891834 120 D 220 2.0640000 0.604113841927 121 D 221 0.6752000 1.000000000000 122 L 222 3.2350000 -0.063417993313 0.001136000055 122 L 223 0.1295000 1.013236893168 0.999895048719 123 L 224 0.0432700 1.000000000000 1.000000000000 124 L 225 0.6594000 1.000000000000 1.000000000000 125 D 226 0.1825000 1.000000000000 NI 126 L 227 89.3600000 -0.005220001486 -0.007529000848 126 L 228 7.2650000 -0.683993194749 -0.445862050210 126 L 229 5.5720000 0.251050071480 0.706364079547 126 L 230 1.8500000 1.236451352046 0.753606084867 127 D 231 58.7300000 0.026245993132 127 D 232 16.7100000 0.150333960664 127 D 233 5.7830000 0.413384891834 127 D 234 2.0640000 0.604113841927 128 D 235 0.6752000 1.000000000000 129 L 236 3.2350000 -0.063417993313 0.001136000055 129 L 237 0.1295000 1.013236893168 0.999895048719 130 L 238 0.0432700 1.000000000000 1.000000000000 131 L 239 0.6594000 1.000000000000 1.000000000000 132 D 240 0.1825000 1.000000000000 NI 133 L 241 89.3600000 -0.005220001486 -0.007529000848 133 L 242 7.2650000 -0.683993194749 -0.445862050210 133 L 243 5.5720000 0.251050071480 0.706364079547 133 L 244 1.8500000 1.236451352046 0.753606084867 134 D 245 58.7300000 0.026245993132 134 D 246 16.7100000 0.150333960664 134 D 247 5.7830000 0.413384891834 134 D 248 2.0640000 0.604113841927 135 D 249 0.6752000 1.000000000000 136 L 250 3.2350000 -0.063417993313 0.001136000055 136 L 251 0.1295000 1.013236893168 0.999895048719 137 L 252 0.0432700 1.000000000000 1.000000000000 138 L 253 0.6594000 1.000000000000 1.000000000000 139 D 254 0.1825000 1.000000000000 NI 140 L 255 89.3600000 -0.005220001486 -0.007529000848 140 L 256 7.2650000 -0.683993194749 -0.445862050210 140 L 257 5.5720000 0.251050071480 0.706364079547 140 L 258 1.8500000 1.236451352046 0.753606084867 141 D 259 58.7300000 0.026245993132 141 D 260 16.7100000 0.150333960664 141 D 261 5.7830000 0.413384891834 141 D 262 2.0640000 0.604113841927 142 D 263 0.6752000 1.000000000000 143 L 264 3.2350000 -0.063417993313 0.001136000055 143 L 265 0.1295000 1.013236893168 0.999895048719 144 L 266 0.0432700 1.000000000000 1.000000000000 145 L 267 0.6594000 1.000000000000 1.000000000000 146 D 268 0.1825000 1.000000000000 TOTAL NUMBER OF BASIS SET SHELLS = 146 NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 716 NUMBER OF ELECTRONS = 488 CHARGE OF MOLECULE = 0 SPIN MULTIPLICITY = 1 NUMBER OF OCCUPIED ORBITALS (ALPHA) = 244 NUMBER OF OCCUPIED ORBITALS (BETA ) = 244 TOTAL NUMBER OF ATOMS = 26 THE NUCLEAR REPULSION ENERGY IS 13757.7338982583 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=RHF 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 = 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= 30000000 WORDS (ON EVERY NODE). DISTRIBUTED MEMDDI= 0 MILLION WORDS IN AGGREGATE, MEMDDI DISTRIBUTED OVER 4 PROCESSORS IS 0 WORDS/PROCESSOR. TOTAL MEMORY REQUESTED ON EACH PROCESSOR= 30000000 WORDS. TIMLIM= 10000.00 MINUTES, OR 6.94 DAYS. PARALL= T BALTYP= DLB KDIAG= 0 COREFL= F -------------- ECP POTENTIALS -------------- PARAMETERS FOR "SBKJC- 8" ON ATOM 1 WITH ZCORE 2 AND LMAX 1 ARE FOR L= 1 COEFF N ZETA 1 -0.92550 1 16.11718 FOR L= 0 COEFF N ZETA 1 1.96069 0 5.05348 2 29.13442 2 15.95333 PARAMETERS FOR "SBKJC- 8" ON ATOM 2 ARE THE SAME AS ATOM 1 PARAMETERS FOR "SBKJC- 8" ON ATOM 3 ARE THE SAME AS ATOM 1 PARAMETERS FOR "SBKJC- 8" ON ATOM 4 ARE THE SAME AS ATOM 1 PARAMETERS FOR "SBKJC- 8" ON ATOM 5 ARE THE SAME AS ATOM 1 PARAMETERS FOR "SBKJC- 8" ON ATOM 6 ARE THE SAME AS ATOM 1 PARAMETERS FOR "SBKJC- 8" ON ATOM 7 ARE THE SAME AS ATOM 1 PARAMETERS FOR "SBKJC-28" ON ATOM 8 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-28" ON ATOM 9 ARE THE SAME AS ATOM 8 PARAMETERS FOR "SBKJC-28" ON ATOM 10 ARE THE SAME AS ATOM 8 PARAMETERS FOR "SBKJC-28" ON ATOM 11 ARE THE SAME AS ATOM 8 PARAMETERS FOR "SBKJC-28" ON ATOM 12 ARE THE SAME AS ATOM 8 PARAMETERS FOR "SBKJC-28" ON ATOM 13 ARE THE SAME AS ATOM 8 PARAMETERS FOR "SBKJC-28" ON ATOM 14 ARE THE SAME AS ATOM 8 PARAMETERS FOR "SBKJC-28" ON ATOM 15 ARE THE SAME AS ATOM 8 PARAMETERS FOR "SBKJC-28" ON ATOM 16 ARE THE SAME AS ATOM 8 PARAMETERS FOR "SBKJC- 8" ON ATOM 17 ARE THE SAME AS ATOM 1 PARAMETERS FOR "SBKJC- 8" ON ATOM 18 ARE THE SAME AS ATOM 1 PARAMETERS FOR "SBKJC- 8" ON ATOM 19 ARE THE SAME AS ATOM 1 PARAMETERS FOR "SBKJC- 8" ON ATOM 20 ARE THE SAME AS ATOM 1 PARAMETERS FOR "SBKJC-28" ON ATOM 21 ARE THE SAME AS ATOM 8 PARAMETERS FOR "SBKJC- 8" ON ATOM 22 ARE THE SAME AS ATOM 1 PARAMETERS FOR "SBKJC-28" ON ATOM 23 ARE THE SAME AS ATOM 8 PARAMETERS FOR "SBKJC-28" ON ATOM 24 ARE THE SAME AS ATOM 8 PARAMETERS FOR "SBKJC-28" ON ATOM 25 ARE THE SAME AS ATOM 8 PARAMETERS FOR "SBKJC-28" ON ATOM 26 ARE THE SAME AS ATOM 8 THE ECP RUN REMOVES 164 CORE ELECTRONS, AND THE SAME NUMBER OF PROTONS. NUMBER OF ELECTRONS KEPT IN THE CALCULATION IS = 324 NUMBER OF OCCUPIED ORBITALS (ALPHA) KEPT IS = 162 NUMBER OF OCCUPIED ORBITALS (BETA ) KEPT IS = 162 THE ADJUSTED NUCLEAR REPULSION ENERGY= 6139.4202988081 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= 1 716 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 = 716 ..... DONE SETTING UP THE RUN ..... CPU 0: STEP CPU TIME= 15.83 TOTAL CPU TIME= 15.8 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 15.9 SECONDS, CPU UTILIZATION IS 99.75% ******************** 1 ELECTRON INTEGRALS ******************** TIME TO DO ORDINARY INTEGRALS= 0.48 TIME TO DO ECP INTEGRALS= 15.41 ...... END OF ONE-ELECTRON INTEGRALS ...... CPU 0: STEP CPU TIME= 15.89 TOTAL CPU TIME= 31.7 ( 0.5 MIN) TOTAL WALL CLOCK TIME= 32.2 SECONDS, CPU UTILIZATION IS 98.54% ------------- 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 2 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). 162 ORBITALS ARE OCCUPIED ( 56 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 451=A 452=A 453=A 454=A 455=A 456=A 457=A 458=A 459=A 460=A 461=A 462=A 463=A 464=A 465=A 466=A 467=A 468=A 469=A 470=A 471=A 472=A 473=A 474=A 475=A 476=A 477=A 478=A 479=A 480=A 481=A 482=A 483=A 484=A 485=A 486=A 487=A 488=A 489=A 490=A 491=A 492=A 493=A 494=A 495=A 496=A 497=A 498=A 499=A 500=A 501=A 502=A 503=A 504=A 505=A 506=A 507=A 508=A 509=A 510=A 511=A 512=A 513=A 514=A 515=A 516=A 517=A 518=A 519=A 520=A 521=A 522=A 523=A 524=A 525=A 526=A 527=A 528=A 529=A 530=A 531=A 532=A 533=A 534=A 535=A 536=A 537=A 538=A 539=A 540=A 541=A 542=A 543=A 544=A 545=A 546=A 547=A 548=A 549=A 550=A 551=A 552=A 553=A 554=A 555=A 556=A 557=A 558=A 559=A 560=A 561=A 562=A 563=A 564=A 565=A 566=A 567=A 568=A 569=A 570=A 571=A 572=A 573=A 574=A 575=A 576=A 577=A 578=A 579=A 580=A 581=A 582=A 583=A 584=A 585=A 586=A 587=A 588=A 589=A 590=A 591=A 592=A 593=A 594=A 595=A 596=A 597=A 598=A 599=A 600=A 601=A 602=A 603=A 604=A 605=A 606=A 607=A 608=A 609=A 610=A 611=A 612=A 613=A 614=A 615=A 616=A 617=A 618=A 619=A 620=A 621=A 622=A 623=A 624=A 625=A 626=A 627=A 628=A 629=A 630=A 631=A 632=A 633=A 634=A 635=A 636=A 637=A 638=A 639=A 640=A 641=A 642=A 643=A 644=A 645=A 646=A 647=A 648=A 649=A 650=A 651=A 652=A 653=A 654=A 655=A 656=A 657=A 658=A 659=A 660=A 661=A 662=A 663=A 664=A 665=A 666=A 667=A 668=A 669=A 670=A 671=A 672=A 673=A 674=A 675=A 676=A 677=A 678=A 679=A 680=A 681=A 682=A 683=A 684=A 685=A 686=A 687=A 688=A 689=A 690=A 691=A 692=A 693=A 694=A 695=A 696=A 697=A 698=A 699=A 700=A 701=A 702=A 703=A 704=A 705=A 706=A 707=A 708=A 709=A 710=A 711=A 712=A 713=A 714=A 715=A 716=A ...... END OF INITIAL ORBITAL SELECTION ...... CPU 0: STEP CPU TIME= 19.84 TOTAL CPU TIME= 51.6 ( 0.9 MIN) TOTAL WALL CLOCK TIME= 61.8 SECONDS, CPU UTILIZATION IS 83.48% ---------------------- 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= 0.12 TOTAL CPU TIME= 51.7 ( 0.9 MIN) TOTAL WALL CLOCK TIME= 79.0 SECONDS, CPU UTILIZATION IS 65.40% -------------------------- RHF SCF CALCULATION -------------------------- NUCLEAR ENERGY = 6139.4202988081 MAXIT = 200 NPUNCH= 2 EXTRAP=T DAMP=T SHIFT=T RSTRCT=F DIIS=F DEM=F SOSCF=T DENSITY MATRIX CONV= 2.00E-07 SOSCF WILL OPTIMIZE 89748 ORBITAL ROTATIONS, SOGTOL= 0.250 MEMORY REQUIRED FOR RHF ITERS= 4024466 WORDS. DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=F, DIRTHR= 0.00E+00 NITDIR=10 SCHWARZ INEQUALITY OVERHEAD: 177398 INTEGRALS, T= 0.20 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING INTEGRALS SKIPPED 1 0 0 -2544.0484383029 -2544.0484383029 0.000005257 0.000000000 0.000000000 1.000000000 6595552108 38555937 ---------------START SECOND ORDER SCF--------------- 2 1 0 -2544.0484383239 -0.0000000209 0.000005682 0.000000168 0.000000000 0.000000000 6595552108 38555937 3 2 0 -2544.0484383237 0.0000000001 0.000009701 0.000000165 0.000000000 0.000000000 6595552108 38555937 4 3 0 -2544.0484383242 -0.0000000004 0.000013869 0.000000217 0.000000000 0.000000000 6595552137 38555937 5 4 0 -2544.0484383240 0.0000000002 0.000031011 0.000000284 0.000000000 0.000000000 6595552096 38555938 6 5 0 -2544.0484383240 -0.0000000001 0.000039143 0.000000278 0.000000000 0.000000000 6595552096 38555938 7 6 0 -2544.0484383239 0.0000000002 0.000066954 0.000000432 0.000000000 0.000000000 6595552096 38555938 8 7 0 -2544.0484383238 0.0000000000 0.000020127 0.000000208 0.000000000 0.000000000 6595552137 38555937 9 8 0 -2544.0484383242 -0.0000000004 0.000017052 0.000000091 0.000000000 0.000000000 6595552137 38555937 10 9 0 -2544.0484383242 0.0000000000 0.000006223 0.000000098 0.000000000 0.000000000 6595552096 38555938 11 10 0 -2544.0484383245 -0.0000000002 0.000024989 0.000000113 0.000000000 0.000000000 6595552096 38555938 12 11 0 -2544.0484383242 0.0000000003 0.000047624 0.000000112 0.000000000 0.000000000 6595552096 38555938 13 12 0 -2544.0484383244 -0.0000000002 0.000013480 0.000000147 0.000000000 0.000000000 6595552096 38555938 14 13 0 -2544.0484383243 0.0000000001 0.000028069 0.000000159 0.000000000 0.000000000 6595552137 38555937 15 14 0 -2544.0484383241 0.0000000002 0.000025328 0.000000134 0.000000000 0.000000000 6595552137 38555937 16 15 0 -2544.0484383241 0.0000000001 0.000011437 0.000000076 0.000000000 0.000000000 6595552137 38555937 17 16 0 -2544.0484383240 0.0000000000 0.000002690 0.000000062 0.000000000 0.000000000 6595552137 38555937 18 17 0 -2544.0484383241 -0.0000000001 0.000006900 0.000000056 0.000000000 0.000000000 6595552137 38555937 19 18 0 -2544.0484383243 -0.0000000002 0.000005233 0.000000050 0.000000000 0.000000000 6595552137 38555937 20 19 0 -2544.0484383241 0.0000000002 0.000016056 0.000000065 0.000000000 0.000000000 6595552137 38555937 21 20 0 -2544.0484383243 -0.0000000002 0.000003771 0.000000072 0.000000000 0.000000000 6595552137 38555937 22 21 0 -2544.0484383243 0.0000000000 0.000005074 0.000000085 0.000000000 0.000000000 6595552137 38555937 23 22 0 -2544.0484383244 -0.0000000001 0.000014714 0.000000081 0.000000000 0.000000000 6595552137 38555937 24 23 0 -2544.0484383242 0.0000000002 0.000012564 0.000000080 0.000000000 0.000000000 6595552137 38555937 25 24 0 -2544.0484383242 0.0000000000 0.000011657 0.000000091 0.000000000 0.000000000 6595552137 38555937 26 25 0 -2544.0484383242 0.0000000000 0.000007348 0.000000056 0.000000000 0.000000000 6595552137 38555937 27 26 0 -2544.0484383243 -0.0000000001 0.000006643 0.000000026 0.000000000 0.000000000 6595552137 38555937 28 27 0 -2544.0484383244 0.0000000000 0.000003811 0.000000024 0.000000000 0.000000000 6595552137 38555937 29 28 0 -2544.0484383243 0.0000000001 0.000002299 0.000000025 0.000000000 0.000000000 6595552137 38555937 30 29 0 -2544.0484383244 -0.0000000002 0.000002901 0.000000039 0.000000000 0.000000000 6595552096 38555938 31 30 0 -2544.0484383245 -0.0000000001 0.000009084 0.000000043 0.000000000 0.000000000 6595552096 38555938 32 31 0 -2544.0484383241 0.0000000004 0.000003013 0.000000047 0.000000000 0.000000000 6595552096 38555938 33 32 0 -2544.0484383244 -0.0000000003 0.000003736 0.000000054 0.000000000 0.000000000 6595552096 38555938 34 33 0 -2544.0484383243 0.0000000001 0.000010161 0.000000027 0.000000000 0.000000000 6595552096 38555938 35 34 0 -2544.0484383242 0.0000000001 0.000003887 0.000000025 0.000000000 0.000000000 6595552096 38555938 36 35 0 -2544.0484383242 0.0000000000 0.000009035 0.000000018 0.000000000 0.000000000 6595552096 38555938 37 36 0 -2544.0484383242 -0.0000000001 0.000004992 0.000000017 0.000000000 0.000000000 6595552096 38555938 38 37 0 -2544.0484383245 -0.0000000002 0.000011608 0.000000012 0.000000000 0.000000000 6595552096 38555938 39 38 0 -2544.0484383244 0.0000000001 0.000004335 0.000000011 0.000000000 0.000000000 6595552096 38555938 40 39 0 -2544.0484383244 -0.0000000001 0.000002343 0.000000012 0.000000000 0.000000000 6595552096 38555938 41 40 0 -2544.0484383245 -0.0000000001 0.000005924 0.000000018 0.000000000 0.000000000 6595552096 38555938 42 41 0 -2544.0484383243 0.0000000003 0.000013904 0.000000020 0.000000000 0.000000000 6595552096 38555938 43 42 0 -2544.0484383247 -0.0000000004 0.000008621 0.000000022 0.000000000 0.000000000 6595552096 38555938 44 43 0 -2544.0484383244 0.0000000003 0.000007755 0.000000020 0.000000000 0.000000000 6595552096 38555938 45 44 0 -2544.0484383244 0.0000000000 0.000008505 0.000000012 0.000000000 0.000000000 6595552096 38555938 46 45 0 -2544.0484383247 -0.0000000003 0.000004424 0.000000011 0.000000000 0.000000000 6595552096 38555938 47 46 0 -2544.0484383246 0.0000000001 0.000000000 0.000000009 0.000000000 0.000000000 6595552096 38555938 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 36698.7 SECONDS ( 780.8 SEC/ITER) FOCK TIME ON FIRST ITERATION= 1119.0, LAST ITERATION= 682.1 TIME TO SOLVE SCF EQUATIONS= 199.7 SECONDS ( 4.2 SEC/ITER) FINAL RHF ENERGY IS -2544.0484383246 AFTER 47 ITERATIONS ------------ EIGENVECTORS ------------ 1 2 3 4 5 -5.0328 -5.0328 -5.0298 -5.0298 -5.0264 A A A A A 1 O 1 S 0.000267 0.000009 0.000335 0.000016 0.000377 2 O 1 X -0.000460 -0.000002 -0.000516 0.000013 0.000794 3 O 1 Y -0.000477 -0.000013 0.000648 0.000005 -0.000098 4 O 1 Z 0.000152 0.000031 0.000104 0.000030 0.000267 5 O 1 S -0.003794 -0.000405 -0.003921 -0.000419 -0.005425 6 O 1 X -0.001967 -0.001011 -0.001661 -0.000875 0.000872 7 O 1 Y -0.000142 -0.000099 -0.000134 0.000238 0.000079 8 O 1 Z 0.000156 -0.000075 0.000125 -0.000042 0.000109 9 O 1 XX 0.000181 0.000023 0.000199 0.000030 0.000290 10 O 1 YY 0.000209 -0.000006 0.000227 -0.000004 0.000257 11 O 1 ZZ 0.000060 0.000016 0.000021 0.000016 0.000124 12 O 1 XY 0.000119 0.000017 -0.000180 -0.000026 -0.000028 13 O 1 XZ -0.000036 0.000019 -0.000014 0.000019 0.000099 14 O 1 YZ -0.000076 -0.000006 0.000071 0.000006 -0.000012 15 O 1 XX 0.000488 -0.000179 0.000357 -0.000187 0.000324 16 O 1 YY 0.000272 0.000095 0.000144 0.000112 0.000383 17 O 1 ZZ 0.000169 -0.000045 0.000238 -0.000035 0.000156 18 O 1 XY 0.001260 -0.000188 -0.001164 0.000186 -0.000191 19 O 1 XZ -0.000641 -0.000104 -0.000610 -0.000084 0.000713 20 O 1 YZ -0.000342 0.000006 0.000394 -0.000010 -0.000076 21 O 2 S 0.000267 0.000009 0.000334 0.000015 0.000377 22 O 2 X -0.000460 -0.000002 -0.000512 0.000014 0.000794 23 O 2 Y -0.000478 -0.000013 0.000644 0.000006 -0.000102 24 O 2 Z -0.000152 -0.000031 -0.000104 -0.000030 -0.000267 25 O 2 S -0.003793 -0.000406 -0.003923 -0.000415 -0.005422 26 O 2 X -0.001966 -0.001011 -0.001665 -0.000876 0.000874 27 O 2 Y -0.000137 -0.000098 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END OF RHF CALCULATION ...... CPU 0: STEP CPU TIME= 37571.47 TOTAL CPU TIME= 37623.2 ( 627.1 MIN) TOTAL WALL CLOCK TIME= 53615.0 SECONDS, CPU UTILIZATION IS 70.17% ---------------------------------------------------------------- PROPERTY VALUES FOR THE RHF SELF-CONSISTENT FIELD WAVEFUNCTION ---------------------------------------------------------------- ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -16796.1962700062 TWO ELECTRON ENERGY = 8112.7275328734 NUCLEAR REPULSION ENERGY = 6139.4202988081 ------------------ TOTAL ENERGY = -2544.0484383246 ELECTRON-ELECTRON POTENTIAL ENERGY = 8112.7275328734 NUCLEUS-ELECTRON POTENTIAL ENERGY = -18438.4493445182 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 6139.4202988081 ------------------ TOTAL POTENTIAL ENERGY = -4186.3015128366 TOTAL KINETIC ENERGY = 1642.2530745120 VIRIAL RATIO (V/T) = 2.5491208254 --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES 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X 0.38364 0.50616 303 NI12 Y 0.38189 0.51299 304 NI12 Z 0.37782 0.51544 305 NI12 XX 0.08417 0.21097 306 NI12 YY 0.05356 0.19402 307 NI12 ZZ 0.03650 0.16175 308 NI12 XY 0.05542 0.16552 309 NI12 XZ 0.00694 0.14618 310 NI12 YZ 0.03161 0.13758 311 NI13 S 1.47702 0.71914 312 NI13 X 1.61543 1.46417 313 NI13 Y 1.61842 1.46766 314 NI13 Z 1.61030 1.46049 315 NI13 XX 0.86981 1.11391 316 NI13 YY 0.86369 1.11220 317 NI13 ZZ 0.82800 1.06484 318 NI13 XY 0.24349 0.23022 319 NI13 XZ 1.30454 1.25848 320 NI13 YZ 1.30737 1.26141 321 NI13 XX 0.40041 0.46604 322 NI13 YY 0.38503 0.45007 323 NI13 ZZ 0.42791 0.49579 324 NI13 XY 0.17497 0.18941 325 NI13 XZ 0.58794 0.62520 326 NI13 YZ 0.58778 0.62465 327 NI13 S 0.53349 0.21237 328 NI13 X 0.00742 0.07631 329 NI13 Y 0.05545 0.11394 330 NI13 Z -0.00161 0.08968 331 NI13 S 0.49056 0.23429 332 NI13 X 0.02661 0.04893 333 NI13 Y 0.01180 0.11629 334 NI13 Z 0.00540 0.01644 335 NI13 S 0.55054 0.37524 336 NI13 X 0.38801 0.51636 337 NI13 Y 0.38560 0.51639 338 NI13 Z 0.39078 0.52735 339 NI13 XX 0.07787 0.22441 340 NI13 YY 0.07372 0.20577 341 NI13 ZZ 0.07667 0.20920 342 NI13 XY 0.09533 0.16732 343 NI13 XZ 0.08478 0.14126 344 NI13 YZ 0.08416 0.14019 345 NI14 S 1.47638 0.71807 346 NI14 X 1.61664 1.46527 347 NI14 Y 1.62097 1.47056 348 NI14 Z 1.61124 1.46135 349 NI14 XX 0.86271 1.10434 350 NI14 YY 0.86158 1.11021 351 NI14 ZZ 0.83876 1.07707 352 NI14 XY 0.22700 0.21468 353 NI14 XZ 1.30876 1.26266 354 NI14 YZ 1.31290 1.26697 355 NI14 XX 0.40130 0.46370 356 NI14 YY 0.38003 0.44212 357 NI14 ZZ 0.42504 0.49206 358 NI14 XY 0.16336 0.17602 359 NI14 XZ 0.58704 0.62403 360 NI14 YZ 0.58711 0.62349 361 NI14 S 0.48939 0.19817 362 NI14 X 0.01641 0.07913 363 NI14 Y 0.09156 0.14327 364 NI14 Z -0.00102 0.08982 365 NI14 S 0.43569 0.22118 366 NI14 X 0.02063 0.04399 367 NI14 Y 0.02904 0.14774 368 NI14 Z 0.00499 0.01634 369 NI14 S 0.55448 0.37521 370 NI14 X 0.38712 0.51556 371 NI14 Y 0.38400 0.51579 372 NI14 Z 0.39025 0.52685 373 NI14 XX 0.08700 0.22473 374 NI14 YY 0.06979 0.19276 375 NI14 ZZ 0.06787 0.18889 376 NI14 XY 0.09009 0.16527 377 NI14 XZ 0.08226 0.13891 378 NI14 YZ 0.08178 0.13757 379 NI15 S 1.47418 0.71088 380 NI15 X 1.62822 1.47925 381 NI15 Y 1.62701 1.47817 382 NI15 Z 1.61611 1.46707 383 NI15 XX 0.88411 1.12915 384 NI15 YY 0.89059 1.13255 385 NI15 ZZ 0.84767 1.08386 386 NI15 XY 0.09029 0.08272 387 NI15 XZ 1.35040 1.30613 388 NI15 YZ 1.33380 1.28904 389 NI15 XX 0.38506 0.43225 390 NI15 YY 0.39517 0.44002 391 NI15 ZZ 0.42209 0.47884 392 NI15 XY 0.09227 0.10142 393 NI15 XZ 0.57642 0.60981 394 NI15 YZ 0.58096 0.61345 395 NI15 S 0.22610 0.12137 396 NI15 X 0.16530 0.18092 397 NI15 Y 0.14703 0.19030 398 NI15 Z -0.02535 0.12308 399 NI15 S 0.34961 0.14571 400 NI15 X 0.40835 0.19645 401 NI15 Y 0.07648 0.12997 402 NI15 Z 0.00644 0.02083 403 NI15 S 0.57611 0.37123 404 NI15 X 0.38156 0.50571 405 NI15 Y 0.38155 0.50955 406 NI15 Z 0.38873 0.52326 407 NI15 XX 0.08366 0.17933 408 NI15 YY 0.08354 0.14977 409 NI15 ZZ 0.04543 0.12931 410 NI15 XY 0.04972 0.21094 411 NI15 XZ 0.04041 0.15994 412 NI15 YZ 0.04486 0.14800 413 NI16 S 1.47379 0.71032 414 NI16 X 1.62785 1.47879 415 NI16 Y 1.62627 1.47726 416 NI16 Z 1.61661 1.46779 417 NI16 XX 0.88291 1.12751 418 NI16 YY 0.89042 1.13199 419 NI16 ZZ 0.84629 1.08297 420 NI16 XY 0.09506 0.08740 421 NI16 XZ 1.35004 1.30602 422 NI16 YZ 1.33456 1.28986 423 NI16 XX 0.38566 0.43214 424 NI16 YY 0.39558 0.44058 425 NI16 ZZ 0.42057 0.47679 426 NI16 XY 0.09339 0.10284 427 NI16 XZ 0.57501 0.60850 428 NI16 YZ 0.58108 0.61380 429 NI16 S 0.20637 0.11664 430 NI16 X 0.14747 0.17377 431 NI16 Y 0.14382 0.18029 432 NI16 Z -0.02193 0.12690 433 NI16 S 0.13877 0.13314 434 NI16 X 0.14537 0.18153 435 NI16 Y 0.07046 0.12358 436 NI16 Z 0.00620 0.02102 437 NI16 S 0.57758 0.37122 438 NI16 X 0.38208 0.50581 439 NI16 Y 0.38189 0.50956 440 NI16 Z 0.38873 0.52353 441 NI16 XX 0.07828 0.17507 442 NI16 YY 0.08263 0.14546 443 NI16 ZZ 0.04577 0.12640 444 NI16 XY 0.04833 0.20440 445 NI16 XZ 0.03989 0.16132 446 NI16 YZ 0.04618 0.14853 447 O 17 S 1.34809 0.55324 448 O 17 X 1.38839 1.30369 449 O 17 Y 1.33097 1.24332 450 O 17 Z 0.77044 0.72710 451 O 17 S 0.35384 0.22266 452 O 17 X 0.57501 0.37374 453 O 17 Y 0.63815 0.39905 454 O 17 Z 0.23190 0.31685 455 O 17 XX 0.02672 0.20354 456 O 17 YY 0.02583 0.20394 457 O 17 ZZ 0.02494 0.19080 458 O 17 XY 0.00070 0.00057 459 O 17 XZ 0.00162 0.00143 460 O 17 YZ 0.00161 0.00152 461 O 17 XX 0.03219 0.07147 462 O 17 YY 0.04069 0.07257 463 O 17 ZZ 0.04036 0.08615 464 O 17 XY 0.00715 0.03392 465 O 17 XZ -0.00181 0.06922 466 O 17 YZ 0.00045 0.06957 467 O 18 S 1.34836 0.55353 468 O 18 X 1.38700 1.30239 469 O 18 Y 1.33063 1.24313 470 O 18 Z 0.77196 0.72849 471 O 18 S 0.35345 0.22265 472 O 18 X 0.57495 0.37364 473 O 18 Y 0.63737 0.39891 474 O 18 Z 0.23206 0.31694 475 O 18 XX 0.02672 0.20365 476 O 18 YY 0.02582 0.20400 477 O 18 ZZ 0.02495 0.19091 478 O 18 XY 0.00070 0.00058 479 O 18 XZ 0.00162 0.00143 480 O 18 YZ 0.00161 0.00152 481 O 18 XX 0.03221 0.07144 482 O 18 YY 0.04082 0.07271 483 O 18 ZZ 0.04028 0.08614 484 O 18 XY 0.00714 0.03378 485 O 18 XZ -0.00173 0.06904 486 O 18 YZ 0.00055 0.06938 487 O 19 S 1.34554 0.55309 488 O 19 X 1.36499 1.27868 489 O 19 Y 1.36715 1.27934 490 O 19 Z 0.76904 0.72706 491 O 19 S 0.36016 0.22345 492 O 19 X 0.61181 0.38665 493 O 19 Y 0.62271 0.39473 494 O 19 Z 0.23993 0.32131 495 O 19 XX 0.02672 0.20383 496 O 19 YY 0.02614 0.20312 497 O 19 ZZ 0.02465 0.18983 498 O 19 XY 0.00052 0.00038 499 O 19 XZ 0.00170 0.00162 500 O 19 YZ 0.00175 0.00172 501 O 19 XX 0.03614 0.07027 502 O 19 YY 0.03861 0.07072 503 O 19 ZZ 0.04311 0.08787 504 O 19 XY 0.00431 0.03014 505 O 19 XZ 0.00045 0.07280 506 O 19 YZ 0.00412 0.07420 507 O 20 S 1.34574 0.55327 508 O 20 X 1.36575 1.27939 509 O 20 Y 1.36699 1.27905 510 O 20 Z 0.76738 0.72559 511 O 20 S 0.36016 0.22356 512 O 20 X 0.61094 0.38685 513 O 20 Y 0.62271 0.39488 514 O 20 Z 0.23935 0.32121 515 O 20 XX 0.02670 0.20387 516 O 20 YY 0.02613 0.20318 517 O 20 ZZ 0.02466 0.18992 518 O 20 XY 0.00052 0.00038 519 O 20 XZ 0.00170 0.00162 520 O 20 YZ 0.00175 0.00172 521 O 20 XX 0.03611 0.07031 522 O 20 YY 0.03850 0.07063 523 O 20 ZZ 0.04317 0.08802 524 O 20 XY 0.00446 0.03027 525 O 20 XZ 0.00034 0.07288 526 O 20 YZ 0.00394 0.07422 527 NI21 S 1.48235 0.71952 528 NI21 X 1.62600 1.47638 529 NI21 Y 1.62803 1.48156 530 NI21 Z 1.62893 1.47763 531 NI21 XX 0.88528 1.13256 532 NI21 YY 0.86986 1.11478 533 NI21 ZZ 0.89277 1.13073 534 NI21 XY 1.31975 1.27555 535 NI21 XZ 0.31226 0.29921 536 NI21 YZ 1.07317 1.03656 537 NI21 XX 0.38666 0.44817 538 NI21 YY 0.40769 0.45801 539 NI21 ZZ 0.40244 0.46637 540 NI21 XY 0.57014 0.59693 541 NI21 XZ 0.16104 0.17779 542 NI21 YZ 0.46467 0.49199 543 NI21 S 0.48485 0.18063 544 NI21 X 0.08126 0.14090 545 NI21 Y 0.25503 0.29548 546 NI21 Z -0.01038 0.12589 547 NI21 S 0.88968 0.19966 548 NI21 X -0.38659 0.06886 549 NI21 Y 0.10433 0.18858 550 NI21 Z 0.00421 0.02116 551 NI21 S 0.55580 0.37056 552 NI21 X 0.38365 0.50616 553 NI21 Y 0.38187 0.51297 554 NI21 Z 0.37784 0.51546 555 NI21 XX 0.08413 0.21094 556 NI21 YY 0.05354 0.19401 557 NI21 ZZ 0.03648 0.16174 558 NI21 XY 0.05531 0.16548 559 NI21 XZ 0.00706 0.14625 560 NI21 YZ 0.03149 0.13751 561 O 22 S 1.34787 0.55300 562 O 22 X 1.38792 1.30342 563 O 22 Y 1.33267 1.24492 564 O 22 Z 0.76998 0.72694 565 O 22 S 0.35372 0.22257 566 O 22 X 0.57523 0.37404 567 O 22 Y 0.63681 0.39829 568 O 22 Z 0.23126 0.31664 569 O 22 XX 0.02674 0.20351 570 O 22 YY 0.02581 0.20380 571 O 22 ZZ 0.02503 0.19081 572 O 22 XY 0.00070 0.00057 573 O 22 XZ 0.00164 0.00143 574 O 22 YZ 0.00163 0.00153 575 O 22 XX 0.03243 0.07150 576 O 22 YY 0.04040 0.07229 577 O 22 ZZ 0.04025 0.08627 578 O 22 XY 0.00703 0.03381 579 O 22 XZ -0.00227 0.06970 580 O 22 YZ 0.00046 0.07004 581 NI23 S 1.47387 0.71044 582 NI23 X 1.62677 1.47812 583 NI23 Y 1.62647 1.47786 584 NI23 Z 1.61557 1.46661 585 NI23 XX 0.88125 1.12561 586 NI23 YY 0.88974 1.13158 587 NI23 ZZ 0.84493 1.08202 588 NI23 XY 0.10370 0.09551 589 NI23 XZ 1.34972 1.30545 590 NI23 YZ 1.33269 1.28799 591 NI23 XX 0.38715 0.43420 592 NI23 YY 0.39601 0.44059 593 NI23 ZZ 0.41976 0.47658 594 NI23 XY 0.10108 0.11109 595 NI23 XZ 0.57826 0.61178 596 NI23 YZ 0.58204 0.61442 597 NI23 S 0.21153 0.11815 598 NI23 X 0.14262 0.17719 599 NI23 Y 0.14663 0.18966 600 NI23 Z -0.02853 0.12150 601 NI23 S 0.20134 0.14137 602 NI23 X -1.16610 0.18201 603 NI23 Y 0.04825 0.12598 604 NI23 Z 0.00538 0.02108 605 NI23 S 0.57648 0.37124 606 NI23 X 0.38339 0.50630 607 NI23 Y 0.38212 0.51001 608 NI23 Z 0.38919 0.52347 609 NI23 XX 0.06429 0.18078 610 NI23 YY 0.08340 0.14648 611 NI23 ZZ 0.04463 0.12815 612 NI23 XY 0.05115 0.21131 613 NI23 XZ 0.03972 0.16112 614 NI23 YZ 0.04433 0.14818 615 NI24 S 1.47387 0.71044 616 NI24 X 1.62678 1.47812 617 NI24 Y 1.62647 1.47786 618 NI24 Z 1.61558 1.46662 619 NI24 XX 0.88123 1.12559 620 NI24 YY 0.88974 1.13158 621 NI24 ZZ 0.84488 1.08199 622 NI24 XY 0.10383 0.09564 623 NI24 XZ 1.34963 1.30537 624 NI24 YZ 1.33269 1.28799 625 NI24 XX 0.38715 0.43419 626 NI24 YY 0.39601 0.44059 627 NI24 ZZ 0.41972 0.47654 628 NI24 XY 0.10112 0.11114 629 NI24 XZ 0.57823 0.61174 630 NI24 YZ 0.58203 0.61442 631 NI24 S 0.21149 0.11814 632 NI24 X 0.14256 0.17714 633 NI24 Y 0.14665 0.18966 634 NI24 Z -0.02852 0.12151 635 NI24 S 0.20106 0.14135 636 NI24 X -1.16578 0.18199 637 NI24 Y 0.04825 0.12598 638 NI24 Z 0.00537 0.02108 639 NI24 S 0.57648 0.37124 640 NI24 X 0.38339 0.50630 641 NI24 Y 0.38212 0.51000 642 NI24 Z 0.38919 0.52347 643 NI24 XX 0.06427 0.18076 644 NI24 YY 0.08342 0.14649 645 NI24 ZZ 0.04464 0.12813 646 NI24 XY 0.05117 0.21128 647 NI24 XZ 0.03972 0.16111 648 NI24 YZ 0.04433 0.14817 649 NI25 S 1.48208 0.71921 650 NI25 X 1.62609 1.47655 651 NI25 Y 1.62816 1.48167 652 NI25 Z 1.62898 1.47769 653 NI25 XX 0.88501 1.13229 654 NI25 YY 0.87042 1.11520 655 NI25 ZZ 0.89280 1.13056 656 NI25 XY 1.32093 1.27667 657 NI25 XZ 0.32834 0.31477 658 NI25 YZ 1.05580 1.01971 659 NI25 XX 0.38659 0.44771 660 NI25 YY 0.40738 0.45757 661 NI25 ZZ 0.40244 0.46597 662 NI25 XY 0.57070 0.59760 663 NI25 XZ 0.16781 0.18492 664 NI25 YZ 0.45782 0.48484 665 NI25 S 0.47564 0.17874 666 NI25 X 0.08420 0.14264 667 NI25 Y 0.25772 0.29434 668 NI25 Z -0.00964 0.12605 669 NI25 S 0.80899 0.19665 670 NI25 X -0.18423 0.06693 671 NI25 Y 0.10298 0.18846 672 NI25 Z 0.00374 0.02116 673 NI25 S 0.55658 0.37057 674 NI25 X 0.38362 0.50624 675 NI25 Y 0.38174 0.51289 676 NI25 Z 0.37786 0.51547 677 NI25 XX 0.08289 0.21108 678 NI25 YY 0.05447 0.19331 679 NI25 ZZ 0.03618 0.15924 680 NI25 XY 0.05606 0.16634 681 NI25 XZ 0.00817 0.14719 682 NI25 YZ 0.03144 0.13721 683 NI26 S 1.47378 0.71032 684 NI26 X 1.62785 1.47878 685 NI26 Y 1.62630 1.47728 686 NI26 Z 1.61657 1.46775 687 NI26 XX 0.88288 1.12747 688 NI26 YY 0.89052 1.13209 689 NI26 ZZ 0.84611 1.08280 690 NI26 XY 0.09092 0.08338 691 NI26 XZ 1.35431 1.31016 692 NI26 YZ 1.33457 1.28987 693 NI26 XX 0.38566 0.43214 694 NI26 YY 0.39553 0.44055 695 NI26 ZZ 0.42061 0.47682 696 NI26 XY 0.09180 0.10119 697 NI26 XZ 0.57668 0.61023 698 NI26 YZ 0.58109 0.61382 699 NI26 S 0.20630 0.11664 700 NI26 X 0.14750 0.17380 701 NI26 Y 0.14388 0.18031 702 NI26 Z -0.02194 0.12686 703 NI26 S 0.13816 0.13312 704 NI26 X 0.14517 0.18153 705 NI26 Y 0.07059 0.12360 706 NI26 Z 0.00620 0.02102 707 NI26 S 0.57759 0.37123 708 NI26 X 0.38208 0.50582 709 NI26 Y 0.38187 0.50956 710 NI26 Z 0.38875 0.52354 711 NI26 XX 0.07827 0.17508 712 NI26 YY 0.08274 0.14548 713 NI26 ZZ 0.04582 0.12643 714 NI26 XY 0.04841 0.20448 715 NI26 XZ 0.03998 0.16135 716 NI26 YZ 0.04621 0.14856 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 5 1 7.8019564 2 -0.3994591 7.7994197 3 0.0056388 -0.0686011 7.7952634 4 -0.0685433 0.0053584 -0.4006837 7.7933803 5 0.0029301 -0.0879478 -0.0000389 0.0000029 7.8135823 6 0.0000043 -0.0000383 -0.0905822 0.0030405 0.0000000 7 -0.0000384 0.0000041 0.0031615 -0.0907660 0.0000000 8 -0.0513978 -0.0519590 0.0023096 0.0022918 -0.1627954 9 -0.0007796 -0.0007736 -0.0079548 -0.0079549 -0.0000015 10 -0.0009569 -0.0009583 -0.0097094 -0.0096244 -0.0000014 11 -0.0813767 -0.0817502 -0.1120404 -0.1113099 -0.0012884 12 -0.0699514 -0.0691669 -0.1429432 -0.1408982 -0.0376125 13 -0.0000014 -0.0000013 0.0000000 0.0000000 -0.0009539 14 -0.0000015 -0.0000016 0.0000000 0.0000000 -0.0007816 15 -0.0013019 -0.0012760 0.0000127 0.0000128 -0.0808958 16 -0.0014696 -0.0014885 0.0000165 0.0000163 -0.0727113 17 0.0000028 -0.0000389 0.0000000 0.0000000 -0.0683963 18 -0.0000391 0.0000030 0.0000000 0.0000000 0.0058378 19 0.0000000 0.0000000 0.0000000 0.0000000 -0.0000385 20 0.0000000 0.0000000 0.0000000 0.0000000 0.0000044 21 -0.0381285 -0.0372110 0.0008909 0.0008932 -0.0721870 22 -0.0881144 0.0028307 0.0000029 -0.0000392 -0.4026903 23 0.0450510 0.0454124 0.0008595 0.0012609 0.0142629 24 0.0149738 0.0161476 -0.0401790 -0.0408551 0.0433908 25 -0.1605086 -0.1602142 -0.0777370 -0.0781146 -0.0508654 26 -0.0724249 -0.0718632 -0.0206490 -0.0206442 -0.0014632 6 7 8 9 10 6 7.8621479 7 -0.3934650 7.8630695 8 0.0000697 0.0000686 27.2998290 9 -0.1208718 -0.1215389 -0.0006214 17.7157704 10 -0.1304430 -0.1291205 -0.0024742 0.0155564 17.7946994 11 -0.1373476 -0.1350609 -0.4205162 0.0495135 0.4059909 12 0.0117153 0.0114098 -5.3350099 -0.0566632 -0.2306889 13 0.0000000 0.0000000 -0.0265102 0.0000000 0.0000000 14 0.0000000 0.0000000 -0.2649101 0.0000000 0.0000000 15 0.0000001 0.0000001 -0.0161245 -0.0000143 -0.0000023 16 0.0000001 0.0000001 -0.0069769 -0.0000044 -0.0000146 17 0.0000000 0.0000000 -0.0786954 0.0000000 0.0000000 18 0.0000000 0.0000000 -0.0769750 0.0000000 0.0000000 19 0.0000000 0.0000000 0.0080693 0.0000000 0.0000000 20 0.0000000 0.0000000 0.0060579 0.0000000 0.0000000 21 0.0000597 0.0000607 1.0016591 -0.0022405 -0.0003506 22 0.0000000 0.0000000 -0.1592575 -0.0000016 -0.0000014 23 0.0061232 0.0060255 -3.1605171 -0.0142829 -0.0689632 24 0.0049143 0.0050324 -0.1859342 -0.0648764 -0.0077884 25 0.0067715 0.0073095 -0.6429012 -0.2649338 -0.0266732 26 -0.1346282 -0.1388958 -0.0575540 0.4449758 0.0403136 11 12 13 14 15 11 21.2065518 12 0.2825775 27.6890231 13 -0.0000023 -0.0003505 17.7955525 14 -0.0000143 -0.0022390 0.0150077 17.7168219 15 -0.0009342 -0.0453035 0.4060161 0.0493813 21.2042949 16 -0.0078828 -0.3836540 0.0402114 0.4451392 0.3487804 17 0.0000131 0.0009418 -0.0095515 -0.0079887 -0.1108229 18 0.0000124 0.0008581 -0.0098165 -0.0079603 -0.1125647 19 0.0000001 0.0000618 -0.1284770 -0.1233134 -0.1325886 20 0.0000001 0.0000585 -0.1319010 -0.1200183 -0.1404753 21 -0.0452991 -0.5877472 -0.2304627 -0.0564642 0.2830448 22 -0.0012916 -0.0375686 -0.0009583 -0.0007701 -0.0820810 23 -3.1935915 -4.0523350 -0.0077814 -0.0648367 -0.3235404 24 -0.3233773 -0.3492235 -0.0688835 -0.0142658 -3.1915672 25 -0.0163613 1.0020479 -0.0024717 -0.0006210 -0.4203081 26 0.3488620 0.0438777 -0.0000146 -0.0000044 -0.0078819 16 17 18 19 20 16 20.2877028 17 -0.0218644 7.7920204 18 -0.0192939 -0.4008286 7.7958110 19 -0.1444689 -0.0908934 0.0033437 7.8723347 20 -0.1297683 0.0029040 -0.0904773 -0.3965898 7.8640691 21 0.0440369 -0.1383022 -0.1451631 0.0110119 0.0120789 22 -0.0715563 0.0051849 -0.0688753 0.0000041 -0.0000384 23 -2.7867871 -0.0407215 -0.0400512 0.0051714 0.0047720 24 -0.3561250 0.0019656 0.0003191 0.0058833 0.0062465 25 -0.0575488 0.0022844 0.0023212 0.0000670 0.0000711 26 -0.0013283 0.0000161 0.0000167 0.0000001 0.0000001 21 22 23 24 25 21 27.6862595 22 -0.0677811 7.8005285 23 -0.3503736 0.0157892 28.9852838 24 -4.0504855 0.0459730 1.3437511 28.9812177 25 -5.3334876 -0.0524824 -0.1850730 -3.1604191 27.2966996 26 -0.3836837 -0.0014990 -0.3560789 -2.7870695 -0.0070699 26 26 20.2874413 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 O 6.836064 -0.836064 6.145089 -0.145089 2 O 6.836427 -0.836427 6.144954 -0.144954 3 O 6.837037 -0.837037 6.144375 -0.144375 4 O 6.836824 -0.836824 6.144289 -0.144289 5 O 6.839342 -0.839342 6.145785 -0.145785 6 O 6.887470 -0.887470 6.170402 -0.170402 7 O 6.887256 -0.887256 6.170403 -0.170403 8 NI 17.619225 0.380775 17.917316 0.082684 9 NI 17.562303 0.437697 17.893804 0.106196 10 NI 17.638790 0.361210 17.935523 0.064477 11 NI 17.624077 0.375923 17.830560 0.169440 12 NI 17.501216 0.498784 17.926104 0.073896 13 NI 17.638650 0.361350 17.935391 0.064609 14 NI 17.562159 0.437841 17.893761 0.106239 15 NI 17.623860 0.376140 17.830296 0.169704 16 NI 17.102961 0.897039 17.762754 0.237246 17 O 6.837229 -0.837229 6.144357 -0.144357 18 O 6.836478 -0.836478 6.144290 -0.144290 19 O 6.889578 -0.889578 6.170783 -0.170783 20 O 6.886994 -0.886994 6.170801 -0.170801 21 NI 17.500628 0.499372 17.925958 0.074042 22 O 6.835307 -0.835307 6.145061 -0.145061 23 NI 15.828829 2.171171 17.813841 0.186159 24 NI 15.828765 2.171235 17.813603 0.186397 25 NI 17.619781 0.380219 17.917433 0.082567 26 NI 17.102751 0.897249 17.763066 0.236934 ------------------------------- BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050 ------------------------------- BOND BOND BOND ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER 1 2 1.444 0.704 1 8 4.018 -0.065 1 12 1.910 0.140 1 21 4.018 -0.065 1 22 2.500 -0.058 1 23 1.910 0.095 1 24 1.910 0.070 1 25 1.910 0.058 2 5 2.500 -0.058 2 8 4.018 -0.065 2 12 1.910 0.138 2 21 4.018 -0.065 2 23 1.910 0.096 2 24 1.910 0.072 2 25 1.910 0.059 3 4 1.444 0.703 3 6 2.500 -0.059 3 11 1.910 0.070 3 26 1.910 0.133 4 7 2.500 -0.059 4 11 1.910 0.072 4 26 1.910 0.131 5 8 1.909 0.057 5 12 4.018 -0.065 5 21 1.909 0.141 5 22 1.442 0.703 5 23 1.909 0.069 5 24 1.909 0.092 5 25 4.018 -0.064 6 7 1.444 0.751 6 12 4.018 0.060 6 25 4.018 0.056 7 12 4.018 0.060 7 25 4.018 0.055 8 11 7.500 0.121 8 12 5.000 -0.617 8 14 5.000 0.067 8 16 2.500 0.827 8 19 4.018 0.055 8 20 4.018 0.056 8 21 2.500 -0.076 8 22 1.910 0.060 8 23 2.500 0.234 8 24 3.536 0.067 8 25 5.590 0.051 9 10 2.500 0.205 9 25 5.000 0.067 9 26 2.500 0.741 10 11 2.500 0.523 10 12 5.000 0.186 11 12 2.500 1.883 11 16 10.000 0.181 11 23 5.000 -1.070 11 24 5.590 0.053 11 26 2.500 0.066 12 22 4.018 -0.065 12 23 2.500 -0.854 12 25 2.500 -0.076 12 26 3.536 0.072 13 14 2.500 0.204 13 15 2.500 0.522 13 21 5.000 0.186 14 16 2.500 0.741 15 16 2.500 0.066 15 17 1.910 0.075 15 18 1.910 0.068 15 21 2.500 1.884 15 23 5.590 0.053 15 24 5.000 -1.071 15 25 7.500 0.121 15 26 10.000 0.180 16 17 1.910 0.128 16 18 1.910 0.137 16 21 3.536 0.072 16 23 5.000 -0.311 17 18 1.444 0.702 17 19 2.500 -0.059 18 20 2.500 -0.059 19 20 1.442 0.750 19 21 4.018 0.060 20 21 4.018 0.061 21 22 1.910 0.136 21 24 2.500 -0.854 21 25 5.000 -0.617 22 23 1.910 0.072 22 24 1.910 0.097 22 25 4.018 -0.065 23 25 3.536 0.066 24 25 2.500 0.235 24 26 5.000 -0.310 25 26 2.500 0.827 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 O 0.782 0.782 0.000 2 O 0.783 0.783 0.000 3 O 0.785 0.785 0.000 4 O 0.785 0.785 0.000 5 O 0.778 0.778 0.000 6 O 0.735 0.735 0.000 7 O 0.734 0.734 0.000 8 NI 0.819 0.819 0.000 9 NI 1.019 1.019 0.000 10 NI 0.889 0.889 0.000 11 NI 1.833 1.833 0.000 12 NI 0.901 0.901 0.000 13 NI 0.888 0.888 0.000 14 NI 1.018 1.018 0.000 15 NI 1.832 1.832 0.000 16 NI 1.845 1.845 0.000 17 O 0.784 0.784 0.000 18 O 0.786 0.786 0.000 19 O 0.730 0.730 0.000 20 O 0.733 0.733 0.000 21 NI 0.899 0.899 0.000 22 O 0.780 0.780 0.000 23 NI -1.619 -1.619 0.000 24 NI -1.618 -1.618 0.000 25 NI 0.821 0.821 0.000 26 NI 1.845 1.845 0.000 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 2.362157 0.000000 -0.000121 0.00 (A.U.) DX DY DZ /D/ (DEBYE) -0.006578 -0.001125 -0.000876 0.006731 ...... END OF PROPERTY EVALUATION ...... CPU 0: STEP CPU TIME= 40.23 TOTAL CPU TIME= 37663.4 ( 627.7 MIN) TOTAL WALL CLOCK TIME= 53682.2 SECONDS, CPU UTILIZATION IS 70.16% 4068566 WORDS OF DYNAMIC MEMORY USED EXECUTION OF GAMESS TERMINATED NORMALLY Mon May 9 14:01:09 2011 DDI: 263016 bytes (0.3 MB / 0 MWords) used by master data server. ---------------------------------------- CPU timing information for all processes ======================================== 0: 37634.921622 + 28.907605 = 37663.829227 1: 35221.500518 + 18.879129 = 35240.379647 2: 35100.064979 + 21.467736 = 35121.532715 3: 35137.080351 + 18.418200 = 35155.498551 ---------------------------------------- ddikick.x: exited gracefully. ----- accounting info ----- Files used on the master node gluon.phys.uidaho.edu were: -rwxrwxr-x 1 khan4088 khan4088 8314433 May 8 23:06 /home/khan4088/Structures/Ni14O12Sheet/Ni14O12SheetM1C3/scr/Ni14O12SheetM1C3.F05* -rw-rw-r-- 1 khan4088 khan4088 41906448 May 9 14:01 /home/khan4088/Structures/Ni14O12Sheet/Ni14O12SheetM1C3/scr/Ni14O12SheetM1C3.F10 Mon May 9 14:01:19 PDT 2011 9.657u 0.399s 14:55:23.18 0.0% 0+0k 0+0io 0pf+0w