3309 lines
205 KiB
Plaintext
3309 lines
205 KiB
Plaintext
----- GAMESS execution script 'rungms' -----
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This job is running on host compute-1-8.local
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under operating system Linux at Mon Jul 26 15:55:27 CEST 2021
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SLURM has assigned the following compute nodes to this run:
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compute-1-8
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Available scratch disk space (Kbyte units) at beginning of the job is
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Filesystem 1K-blocks Used Available Use% Mounted on
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/dev/sda5 261896396 61468 248508288 1% /state/partition1
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GAMESS temporary binary files will be written to /state/partition1/1174821
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GAMESS supplementary output files will be written to /state/partition1/1174821
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Copying input file cyclopentadiene.inp to your run's scratch directory...
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reading your own /home/scemama/.gmsrc
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Distributed Data Interface kickoff program.
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Initiating 1 compute processes on 1 nodes to run the following command:
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/share/apps/common/gamess/gms14/gamess.00.x cyclopentadiene
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******************************************************
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* GAMESS VERSION = 5 DEC 2014 (R1) *
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* FROM IOWA STATE UNIVERSITY *
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* M.W.SCHMIDT, K.K.BALDRIDGE, J.A.BOATZ, S.T.ELBERT, *
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* M.S.GORDON, J.H.JENSEN, S.KOSEKI, N.MATSUNAGA, *
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* K.A.NGUYEN, S.J.SU, T.L.WINDUS, *
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* TOGETHER WITH M.DUPUIS, J.A.MONTGOMERY *
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* J.COMPUT.CHEM. 14, 1347-1363(1993) *
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**************** 64 BIT INTEL VERSION ****************
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SINCE 1993, STUDENTS AND POSTDOCS WORKING AT IOWA STATE UNIVERSITY
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AND ALSO IN THEIR VARIOUS JOBS AFTER LEAVING ISU HAVE MADE IMPORTANT
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CONTRIBUTIONS TO THE CODE:
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IVANA ADAMOVIC, CHRISTINE AIKENS, YURI ALEXEEV, POOJA ARORA,
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ANDREY ASADCHEV, ROB BELL, PRADIPTA BANDYOPADHYAY, JONATHAN BENTZ,
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BRETT BODE, KURT BRORSEN, CALEB CARLIN, GALINA CHABAN, WEI CHEN,
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CHEOL HO CHOI, PAUL DAY, ALBERT DEFUSCO, NUWAN DESILVA, TIM DUDLEY,
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DMITRI FEDOROV, GRAHAM FLETCHER, MARK FREITAG, KURT GLAESEMANN,
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DAN KEMP, GRANT MERRILL, NORIYUKI MINEZAWA, JONATHAN MULLIN,
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TAKESHI NAGATA, SEAN NEDD, HEATHER NETZLOFF, BOSILJKA NJEGIC, RYAN OLSON,
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MIKE PAK, SPENCER PRUITT, LUKE ROSKOP, JIM SHOEMAKER, LYUDMILA SLIPCHENKO,
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TONY SMITH, SAROM SOK, JIE SONG, TETSUYA TAKETSUGU, SIMON WEBB,
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PENG XU, SOOHAENG YOO, FEDERICO ZAHARIEV
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ADDITIONAL CODE HAS BEEN PROVIDED BY COLLABORATORS IN OTHER GROUPS:
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IOWA STATE UNIVERSITY:
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JOE IVANIC, AARON WEST, LAIMUTIS BYTAUTAS, KLAUS RUEDENBERG
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UNIVERSITY OF TOKYO: KIMIHIKO HIRAO, TAKAHITO NAKAJIMA,
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TAKAO TSUNEDA, MUNEAKI KAMIYA, SUSUMU YANAGISAWA,
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KIYOSHI YAGI, MAHITO CHIBA, SEIKEN TOKURA, NAOAKI KAWAKAMI
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UNIVERSITY OF AARHUS: FRANK JENSEN
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UNIVERSITY OF IOWA: VISVALDAS KAIRYS, HUI LI
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NATIONAL INST. OF STANDARDS AND TECHNOLOGY: WALT STEVENS, DAVID GARMER
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UNIVERSITY OF PISA: BENEDETTA MENNUCCI, JACOPO TOMASI
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UNIVERSITY OF MEMPHIS: HENRY KURTZ, PRAKASHAN KORAMBATH
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UNIVERSITY OF ALBERTA: TOBY ZENG, MARIUSZ KLOBUKOWSKI
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UNIVERSITY OF NEW ENGLAND: MARK SPACKMAN
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MIE UNIVERSITY: HIROAKI UMEDA
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NAT. INST. OF ADVANCED INDUSTRIAL SCIENCE AND TECHNOLOGY: KAZUO KITAURA
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MICHIGAN STATE UNIVERSITY:
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KAROL KOWALSKI, MARTA WLOCH, JEFFREY GOUR, JESSE LUTZ,
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WEI LI, PIOTR PIECUCH
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UNIVERSITY OF SILESIA: MONIKA MUSIAL, STANISLAW KUCHARSKI
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FACULTES UNIVERSITAIRES NOTRE-DAME DE LA PAIX:
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OLIVIER QUINET, BENOIT CHAMPAGNE
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UNIVERSITY OF CALIFORNIA - SANTA BARBARA: BERNARD KIRTMAN
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INSTITUTE FOR MOLECULAR SCIENCE:
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KAZUYA ISHIMURA, MICHIO KATOUDA, AND SHIGERU NAGASE
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UNIVERSITY OF NOTRE DAME: ANNA POMOGAEVA, DAN CHIPMAN
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KYUSHU UNIVERSITY:
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HARUYUKI NAKANO,
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FENG LONG GU, JACEK KORCHOWIEC, MARCIN MAKOWSKI, AND YURIKO AOKI,
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HIROTOSHI MORI AND EISAKU MIYOSHI
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PENNSYLVANIA STATE UNIVERSITY:
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TZVETELIN IORDANOV, CHET SWALINA, JONATHAN SKONE,
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SHARON HAMMES-SCHIFFER
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WASEDA UNIVERSITY:
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MASATO KOBAYASHI, TOMOKO AKAMA, TSUGUKI TOUMA,
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TAKESHI YOSHIKAWA, YASUHIRO IKABATA, HIROMI NAKAI
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NANJING UNIVERSITY: SHUHUA LI
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UNIVERSITY OF NEBRASKA:
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PEIFENG SU, DEJUN SI, NANDUN THELLAMUREGE, YALI WANG, HUI LI
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UNIVERSITY OF ZURICH: ROBERTO PEVERATI, KIM BALDRIDGE
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N. COPERNICUS UNIVERSITY AND JACKSON STATE UNIVERSITY:
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MARIA BARYSZ
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UNIVERSITY OF COPENHAGEN: CASPER STEINMANN
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TOKYO INSTITUTE OF TECHNOLOGY: HIROYA NAKATA
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NAGOYA UNIVERSITY: YOSHIO NISHIMOTO, STEPHAN IRLE
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EXECUTION OF GAMESS BEGUN Mon Jul 26 15:55:27 2021
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ECHO OF THE FIRST FEW INPUT CARDS -
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INPUT CARD> $CONTRL
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INPUT CARD> EXETYP=RUN COORD=UNIQUE UNITS=ANGS
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INPUT CARD> RUNTYP=ENERGY SCFTYP=RHF CITYP=NONE CCTYP=CR-CC(Q)
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INPUT CARD> MAXIT=100
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INPUT CARD> ISPHER=1
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INPUT CARD> MULT=1
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INPUT CARD> ICHARG=0
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INPUT CARD> MPLEVL=0
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INPUT CARD> MAXIT=200
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INPUT CARD> $END
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INPUT CARD>
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INPUT CARD> $SYSTEM
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INPUT CARD> MEMORY=40000000
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INPUT CARD> PARALL=.FALSE.
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INPUT CARD> $END
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INPUT CARD>
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INPUT CARD> $GUESS
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INPUT CARD> GUESS=HUCKEL
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INPUT CARD> $END
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INPUT CARD>
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INPUT CARD> $SCF
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INPUT CARD> SOSCF=.T.
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INPUT CARD> DIIS=.F.
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INPUT CARD> NOCONV=.F.
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INPUT CARD> SHIFT=.T.
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INPUT CARD> DAMP=.T.
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INPUT CARD> RSTRCT=.F.
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INPUT CARD> $END
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INPUT CARD>
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INPUT CARD> $BASIS
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INPUT CARD> GBASIS=CCD
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INPUT CARD> $END
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INPUT CARD>
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INPUT CARD> $DATA
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INPUT CARD>title
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INPUT CARD>C1 0
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INPUT CARD>C 6.0 0.00000000 0.00000000 -1.23358114
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INPUT CARD>C 6.0 0.00000000 1.17587987 -0.30094937
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INPUT CARD>C 6.0 0.00000000 -1.17587987 -0.30094937
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INPUT CARD>C 6.0 0.00000000 0.73298691 0.97248442
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INPUT CARD>C 6.0 0.00000000 -0.73298691 0.97248442
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INPUT CARD>H 1.0 0.87912477 0.00000000 -1.88606325
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INPUT CARD>H 1.0 -0.87912477 0.00000000 -1.88606325
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INPUT CARD>H 1.0 0.00000000 2.20428981 -0.62504626
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INPUT CARD>H 1.0 0.00000000 -2.20428981 -0.62504626
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INPUT CARD>H 1.0 0.00000000 1.34683318 1.85927632
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INPUT CARD>H 1.0 0.00000000 -1.34683318 1.85927632
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INPUT CARD> $END
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40000000 WORDS OF MEMORY AVAILABLE
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BASIS OPTIONS
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-------------
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GBASIS=CCD IGAUSS= 0 POLAR=NONE
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NDFUNC= 0 NFFUNC= 0 DIFFSP= F
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NPFUNC= 0 DIFFS= F BASNAM=
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RUN TITLE
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---------
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title
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THE POINT GROUP OF THE MOLECULE IS C1
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THE ORDER OF THE PRINCIPAL AXIS IS 0
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ATOM ATOMIC COORDINATES (BOHR)
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CHARGE X Y Z
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C 6.0 0.0000000000 0.0000000000 -2.3311303382
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C 6.0 0.0000000000 2.2220907488 -0.5687118455
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C 6.0 0.0000000000 -2.2220907488 -0.5687118455
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C 6.0 0.0000000000 1.3851444125 1.8377290811
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C 6.0 0.0000000000 -1.3851444125 1.8377290811
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H 1.0 1.6613049243 0.0000000000 -3.5641427380
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H 1.0 -1.6613049243 0.0000000000 -3.5641427380
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H 1.0 0.0000000000 4.1655037384 -1.1811661611
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H 1.0 0.0000000000 -4.1655037384 -1.1811661611
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H 1.0 0.0000000000 2.5451456614 3.5135227803
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H 1.0 0.0000000000 -2.5451456614 3.5135227803
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INTERNUCLEAR DISTANCES (ANGS.)
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------------------------------
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1 C 2 C 3 C 4 C 5 C
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1 C 0.0000000 1.5008316 * 1.5008316 * 2.3246494 * 2.3246494 *
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2 C 1.5008316 * 0.0000000 2.3517597 * 1.3482536 * 2.2946472 *
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3 C 1.5008316 * 2.3517597 * 0.0000000 2.2946472 * 1.3482536 *
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4 C 2.3246494 * 1.3482536 * 2.2946472 * 0.0000000 1.4659738 *
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5 C 2.3246494 * 2.2946472 * 1.3482536 * 1.4659738 * 0.0000000
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6 H 1.0948028 * 2.1605878 * 2.1605878 * 3.0791923 3.0791923
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7 H 1.0948028 * 2.1605878 * 2.1605878 * 3.0791923 3.0791923
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8 H 2.2867462 * 1.0782698 * 3.3956716 2.1718279 * 3.3436057
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9 H 2.2867462 * 3.3956716 1.0782698 * 3.3436057 2.1718279 *
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10 H 3.3733851 2.1669795 * 3.3212432 1.0785208 * 2.2609846 *
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11 H 3.3733851 3.3212432 2.1669795 * 2.2609846 * 1.0785208 *
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6 H 7 H 8 H 9 H 10 H
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1 C 1.0948028 * 1.0948028 * 2.2867462 * 2.2867462 * 3.3733851
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2 C 2.1605878 * 2.1605878 * 1.0782698 * 3.3956716 2.1669795 *
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3 C 2.1605878 * 2.1605878 * 3.3956716 1.0782698 * 3.3212432
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4 C 3.0791923 3.0791923 2.1718279 * 3.3436057 1.0785208 *
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5 C 3.0791923 3.0791923 3.3436057 2.1718279 * 2.2609846 *
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6 H 0.0000000 1.7582495 * 2.6873626 * 2.6873626 * 4.0760751
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7 H 1.7582495 * 0.0000000 2.6873626 * 2.6873626 * 4.0760751
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8 H 2.6873626 * 2.6873626 * 0.0000000 4.4085796 2.6281344 *
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9 H 2.6873626 * 2.6873626 * 4.4085796 0.0000000 4.3338589
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10 H 4.0760751 4.0760751 2.6281344 * 4.3338589 0.0000000
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11 H 4.0760751 4.0760751 4.3338589 2.6281344 * 2.6936664 *
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11 H
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1 C 3.3733851
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2 C 3.3212432
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3 C 2.1669795 *
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4 C 2.2609846 *
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5 C 1.0785208 *
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6 H 4.0760751
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7 H 4.0760751
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8 H 4.3338589
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9 H 2.6281344 *
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10 H 2.6936664 *
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11 H 0.0000000
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* ... LESS THAN 3.000
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ATOMIC BASIS SET
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----------------
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THE CONTRACTED PRIMITIVE FUNCTIONS HAVE BEEN UNNORMALIZED
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THE CONTRACTED BASIS FUNCTIONS ARE NOW NORMALIZED TO UNITY
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SHELL TYPE PRIMITIVE EXPONENT CONTRACTION COEFFICIENT(S)
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C
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1 S 1 6665.0000000 0.000691583963
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1 S 2 1000.0000000 0.005325796153
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1 S 3 228.0000000 0.027060721042
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1 S 4 64.7100000 0.101656846141
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1 S 5 21.0600000 0.274574823617
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1 S 6 7.4950000 0.448294318924
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1 S 7 2.7970000 0.284902610715
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1 S 8 0.5215000 0.015194859206
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2 S 9 6665.0000000 -0.000293269653
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2 S 10 1000.0000000 -0.002318035474
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2 S 11 228.0000000 -0.011499786039
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2 S 12 64.7100000 -0.046826727010
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2 S 13 21.0600000 -0.128466168750
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2 S 14 7.4950000 -0.301266272463
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2 S 15 2.7970000 -0.255630702330
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2 S 16 0.5215000 1.093793361012
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3 S 17 0.1596000 1.000000000000
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4 P 18 9.4390000 0.056979251590
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4 P 19 2.0020000 0.313207211501
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4 P 20 0.5456000 0.760376741738
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5 P 21 0.1517000 1.000000000000
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6 D 22 0.5500000 1.000000000000
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C
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7 S 23 6665.0000000 0.000691583963
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7 S 24 1000.0000000 0.005325796153
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7 S 25 228.0000000 0.027060721042
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7 S 26 64.7100000 0.101656846141
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7 S 27 21.0600000 0.274574823617
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7 S 28 7.4950000 0.448294318924
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7 S 29 2.7970000 0.284902610715
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7 S 30 0.5215000 0.015194859206
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8 S 31 6665.0000000 -0.000293269653
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8 S 32 1000.0000000 -0.002318035474
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8 S 33 228.0000000 -0.011499786039
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8 S 34 64.7100000 -0.046826727010
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8 S 35 21.0600000 -0.128466168750
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8 S 36 7.4950000 -0.301266272463
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8 S 37 2.7970000 -0.255630702330
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8 S 38 0.5215000 1.093793361012
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9 S 39 0.1596000 1.000000000000
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10 P 40 9.4390000 0.056979251590
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10 P 41 2.0020000 0.313207211501
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10 P 42 0.5456000 0.760376741738
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11 P 43 0.1517000 1.000000000000
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12 D 44 0.5500000 1.000000000000
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C
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13 S 45 6665.0000000 0.000691583963
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13 S 46 1000.0000000 0.005325796153
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13 S 47 228.0000000 0.027060721042
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13 S 48 64.7100000 0.101656846141
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13 S 49 21.0600000 0.274574823617
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13 S 50 7.4950000 0.448294318924
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13 S 51 2.7970000 0.284902610715
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13 S 52 0.5215000 0.015194859206
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14 S 53 6665.0000000 -0.000293269653
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14 S 54 1000.0000000 -0.002318035474
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14 S 55 228.0000000 -0.011499786039
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14 S 56 64.7100000 -0.046826727010
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14 S 57 21.0600000 -0.128466168750
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14 S 58 7.4950000 -0.301266272463
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14 S 59 2.7970000 -0.255630702330
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14 S 60 0.5215000 1.093793361012
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15 S 61 0.1596000 1.000000000000
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16 P 62 9.4390000 0.056979251590
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16 P 63 2.0020000 0.313207211501
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16 P 64 0.5456000 0.760376741738
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17 P 65 0.1517000 1.000000000000
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18 D 66 0.5500000 1.000000000000
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C
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19 S 67 6665.0000000 0.000691583963
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19 S 68 1000.0000000 0.005325796153
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19 S 69 228.0000000 0.027060721042
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19 S 70 64.7100000 0.101656846141
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19 S 71 21.0600000 0.274574823617
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19 S 72 7.4950000 0.448294318924
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19 S 73 2.7970000 0.284902610715
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19 S 74 0.5215000 0.015194859206
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20 S 75 6665.0000000 -0.000293269653
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20 S 76 1000.0000000 -0.002318035474
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20 S 77 228.0000000 -0.011499786039
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20 S 78 64.7100000 -0.046826727010
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20 S 79 21.0600000 -0.128466168750
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20 S 80 7.4950000 -0.301266272463
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20 S 81 2.7970000 -0.255630702330
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20 S 82 0.5215000 1.093793361012
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21 S 83 0.1596000 1.000000000000
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22 P 84 9.4390000 0.056979251590
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22 P 85 2.0020000 0.313207211501
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22 P 86 0.5456000 0.760376741738
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23 P 87 0.1517000 1.000000000000
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24 D 88 0.5500000 1.000000000000
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C
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25 S 89 6665.0000000 0.000691583963
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25 S 90 1000.0000000 0.005325796153
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25 S 91 228.0000000 0.027060721042
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25 S 92 64.7100000 0.101656846141
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25 S 93 21.0600000 0.274574823617
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25 S 94 7.4950000 0.448294318924
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25 S 95 2.7970000 0.284902610715
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25 S 96 0.5215000 0.015194859206
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26 S 97 6665.0000000 -0.000293269653
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26 S 98 1000.0000000 -0.002318035474
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26 S 99 228.0000000 -0.011499786039
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26 S 100 64.7100000 -0.046826727010
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26 S 101 21.0600000 -0.128466168750
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26 S 102 7.4950000 -0.301266272463
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26 S 103 2.7970000 -0.255630702330
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26 S 104 0.5215000 1.093793361012
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27 S 105 0.1596000 1.000000000000
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28 P 106 9.4390000 0.056979251590
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28 P 107 2.0020000 0.313207211501
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28 P 108 0.5456000 0.760376741738
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29 P 109 0.1517000 1.000000000000
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30 D 110 0.5500000 1.000000000000
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H
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31 S 111 13.0100000 0.033498726390
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31 S 112 1.9620000 0.234800801174
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31 S 113 0.4446000 0.813682957883
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32 S 114 0.1220000 1.000000000000
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33 P 115 0.7270000 1.000000000000
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H
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34 S 116 13.0100000 0.033498726390
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34 S 117 1.9620000 0.234800801174
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34 S 118 0.4446000 0.813682957883
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35 S 119 0.1220000 1.000000000000
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36 P 120 0.7270000 1.000000000000
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H
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37 S 121 13.0100000 0.033498726390
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37 S 122 1.9620000 0.234800801174
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37 S 123 0.4446000 0.813682957883
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|
|
|
38 S 124 0.1220000 1.000000000000
|
|
|
|
39 P 125 0.7270000 1.000000000000
|
|
|
|
H
|
|
|
|
40 S 126 13.0100000 0.033498726390
|
|
40 S 127 1.9620000 0.234800801174
|
|
40 S 128 0.4446000 0.813682957883
|
|
|
|
41 S 129 0.1220000 1.000000000000
|
|
|
|
42 P 130 0.7270000 1.000000000000
|
|
|
|
H
|
|
|
|
43 S 131 13.0100000 0.033498726390
|
|
43 S 132 1.9620000 0.234800801174
|
|
43 S 133 0.4446000 0.813682957883
|
|
|
|
44 S 134 0.1220000 1.000000000000
|
|
|
|
45 P 135 0.7270000 1.000000000000
|
|
|
|
H
|
|
|
|
46 S 136 13.0100000 0.033498726390
|
|
46 S 137 1.9620000 0.234800801174
|
|
46 S 138 0.4446000 0.813682957883
|
|
|
|
47 S 139 0.1220000 1.000000000000
|
|
|
|
48 P 140 0.7270000 1.000000000000
|
|
|
|
TOTAL NUMBER OF BASIS SET SHELLS = 48
|
|
NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 105
|
|
NOTE: THIS RUN WILL RESTRICT THE MO VARIATION SPACE TO SPHERICAL HARMONICS.
|
|
THE NUMBER OF ORBITALS KEPT IN THE VARIATIONAL SPACE WILL BE PRINTED LATER.
|
|
NUMBER OF ELECTRONS = 36
|
|
CHARGE OF MOLECULE = 0
|
|
SPIN MULTIPLICITY = 1
|
|
NUMBER OF OCCUPIED ORBITALS (ALPHA) = 18
|
|
NUMBER OF OCCUPIED ORBITALS (BETA ) = 18
|
|
TOTAL NUMBER OF ATOMS = 11
|
|
THE NUCLEAR REPULSION ENERGY IS 156.8900274119
|
|
|
|
$CONTRL OPTIONS
|
|
---------------
|
|
SCFTYP=RHF RUNTYP=ENERGY EXETYP=RUN
|
|
MPLEVL= 0 CITYP =NONE CCTYP =CR-CC(Q) VBTYP =NONE
|
|
DFTTYP=NONE TDDFT =NONE
|
|
MULT = 1 ICHARG= 0 NZVAR = 0 COORD =UNIQUE
|
|
PP =NONE 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 1 PROCESSORS IS 0 WORDS/PROCESSOR.
|
|
TOTAL MEMORY REQUESTED ON EACH PROCESSOR= 40000000 WORDS.
|
|
TIMLIM= 525600.00 MINUTES, OR 365.0 DAYS.
|
|
PARALL= F BALTYP= DLB KDIAG= 0 COREFL= F
|
|
MXSEQ2= 300 MXSEQ3= 150 mem10= 0
|
|
|
|
----------------
|
|
PROPERTIES INPUT
|
|
----------------
|
|
|
|
MOMENTS FIELD POTENTIAL DENSITY
|
|
IEMOM = 1 IEFLD = 0 IEPOT = 0 IEDEN = 0
|
|
WHERE =COMASS WHERE =NUCLEI WHERE =NUCLEI WHERE =NUCLEI
|
|
OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH
|
|
IEMINT= 0 IEFINT= 0 IEDINT= 0
|
|
MORB = 0
|
|
EXTRAPOLATION IN EFFECT
|
|
DAMPING IN EFFECT
|
|
LEVEL SHIFTING IN EFFECT
|
|
SOSCF IN EFFECT
|
|
ORBITAL PRINTING OPTION: NPREO= 1 105 2 1
|
|
|
|
-------------------------------
|
|
INTEGRAL TRANSFORMATION OPTIONS
|
|
-------------------------------
|
|
NWORD = 0
|
|
CUTOFF = 1.0E-09 MPTRAN = 0
|
|
DIRTRF = F AOINTS =DUP
|
|
|
|
----------------------
|
|
INTEGRAL INPUT OPTIONS
|
|
----------------------
|
|
NOPK = 1 NORDER= 0 SCHWRZ= T
|
|
|
|
------------------------------------------
|
|
THE POINT GROUP IS C1 , NAXIS= 0, ORDER= 1
|
|
------------------------------------------
|
|
|
|
-- VARIATIONAL SPACE WILL BE RESTRICTED TO PURE SPHERICAL HARMONICS ONLY --
|
|
AFTER EXCLUDING CONTAMINANT COMBINATIONS FROM THE CARTESIAN GAUSSIAN BASIS
|
|
SET, THE NUMBER OF SPHERICAL HARMONICS KEPT IN THE VARIATION SPACE IS 100
|
|
|
|
DIMENSIONS OF THE SYMMETRY SUBSPACES ARE
|
|
A = 100
|
|
|
|
..... DONE SETTING UP THE RUN .....
|
|
STEP CPU TIME = 0.02 TOTAL CPU TIME = 0.0 ( 0.0 MIN)
|
|
TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 28.57%
|
|
|
|
********************
|
|
1 ELECTRON INTEGRALS
|
|
********************
|
|
...... END OF ONE-ELECTRON INTEGRALS ......
|
|
STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN)
|
|
TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 22.22%
|
|
|
|
-------------
|
|
GUESS OPTIONS
|
|
-------------
|
|
GUESS =HUCKEL 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 HUCKEL ROUTINE.
|
|
HUCKEL GUESS REQUIRES 91931 WORDS.
|
|
|
|
STATISTICS FOR GENERATION OF SYMMETRY ORBITAL -Q- MATRIX
|
|
NUMBER OF CARTESIAN ATOMIC ORBITALS= 105
|
|
NUMBER OF SPHERICAL CONTAMINANTS DROPPED= 5
|
|
NUMBER OF LINEARLY DEPENDENT MOS DROPPED= 0
|
|
TOTAL NUMBER OF MOS IN VARIATION SPACE= 100
|
|
|
|
SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BOTH SET(S).
|
|
18 ORBITALS ARE OCCUPIED ( 5 CORE ORBITALS).
|
|
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
|
|
...... END OF INITIAL ORBITAL SELECTION ......
|
|
STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.0 ( 0.0 MIN)
|
|
TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 27.27%
|
|
|
|
----------------------
|
|
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
|
|
--------------------
|
|
|
|
THE -PK- OPTION IS OFF, THE INTEGRALS ARE NOT IN SUPERMATRIX FORM.
|
|
STORING 15000 INTEGRALS/RECORD ON DISK, USING 12 BYTES/INTEGRAL.
|
|
TWO ELECTRON INTEGRAL EVALUATION REQUIRES 91572 WORDS OF MEMORY.
|
|
SCHWARZ INEQUALITY OVERHEAD: 5565 INTEGRALS, T= 0.01
|
|
II,JST,KST,LST = 1 1 1 1 NREC = 1 INTLOC = 1
|
|
II,JST,KST,LST = 2 1 1 1 NREC = 1 INTLOC = 2
|
|
II,JST,KST,LST = 3 1 1 1 NREC = 1 INTLOC = 7
|
|
II,JST,KST,LST = 4 1 1 1 NREC = 1 INTLOC = 22
|
|
II,JST,KST,LST = 5 1 1 1 NREC = 1 INTLOC = 67
|
|
II,JST,KST,LST = 6 1 1 1 NREC = 1 INTLOC = 214
|
|
II,JST,KST,LST = 7 1 1 1 NREC = 1 INTLOC = 1189
|
|
II,JST,KST,LST = 8 1 1 1 NREC = 1 INTLOC = 2365
|
|
II,JST,KST,LST = 9 1 1 1 NREC = 1 INTLOC = 3802
|
|
II,JST,KST,LST = 10 1 1 1 NREC = 1 INTLOC = 5539
|
|
II,JST,KST,LST = 11 1 1 1 NREC = 1 INTLOC =11904
|
|
II,JST,KST,LST = 12 1 1 1 NREC = 2 INTLOC = 6299
|
|
II,JST,KST,LST = 13 1 1 1 NREC = 4 INTLOC = 7026
|
|
II,JST,KST,LST = 14 1 1 1 NREC = 4 INTLOC =14853
|
|
II,JST,KST,LST = 15 1 1 1 NREC = 5 INTLOC = 8530
|
|
II,JST,KST,LST = 16 1 1 1 NREC = 6 INTLOC = 3107
|
|
II,JST,KST,LST = 17 1 1 1 NREC = 8 INTLOC = 3792
|
|
II,JST,KST,LST = 18 1 1 1 NREC = 10 INTLOC =12144
|
|
II,JST,KST,LST = 19 1 1 1 NREC = 17 INTLOC =10916
|
|
II,JST,KST,LST = 20 1 1 1 NREC = 19 INTLOC = 7927
|
|
II,JST,KST,LST = 21 1 1 1 NREC = 21 INTLOC = 7078
|
|
II,JST,KST,LST = 22 1 1 1 NREC = 23 INTLOC = 8350
|
|
II,JST,KST,LST = 23 1 1 1 NREC = 30 INTLOC = 1357
|
|
II,JST,KST,LST = 24 1 1 1 NREC = 37 INTLOC =12616
|
|
II,JST,KST,LST = 25 1 1 1 NREC = 57 INTLOC = 7534
|
|
II,JST,KST,LST = 26 1 1 1 NREC = 61 INTLOC = 9876
|
|
II,JST,KST,LST = 27 1 1 1 NREC = 66 INTLOC = 849
|
|
II,JST,KST,LST = 28 1 1 1 NREC = 70 INTLOC =10368
|
|
II,JST,KST,LST = 29 1 1 1 NREC = 84 INTLOC =12002
|
|
II,JST,KST,LST = 30 1 1 1 NREC = 100 INTLOC =12768
|
|
II,JST,KST,LST = 31 1 1 1 NREC = 139 INTLOC = 5484
|
|
II,JST,KST,LST = 32 1 1 1 NREC = 153 INTLOC =13037
|
|
II,JST,KST,LST = 33 1 1 1 NREC = 169 INTLOC = 52
|
|
II,JST,KST,LST = 34 1 1 1 NREC = 217 INTLOC = 6934
|
|
II,JST,KST,LST = 35 1 1 1 NREC = 234 INTLOC =13031
|
|
II,JST,KST,LST = 36 1 1 1 NREC = 253 INTLOC = 89
|
|
II,JST,KST,LST = 37 1 1 1 NREC = 310 INTLOC = 7764
|
|
II,JST,KST,LST = 38 1 1 1 NREC = 324 INTLOC =14861
|
|
II,JST,KST,LST = 39 1 1 1 NREC = 340 INTLOC = 2754
|
|
II,JST,KST,LST = 40 1 1 1 NREC = 384 INTLOC =14052
|
|
II,JST,KST,LST = 41 1 1 1 NREC = 401 INTLOC = 5134
|
|
II,JST,KST,LST = 42 1 1 1 NREC = 419 INTLOC = 1833
|
|
II,JST,KST,LST = 43 1 1 1 NREC = 468 INTLOC =11930
|
|
II,JST,KST,LST = 44 1 1 1 NREC = 486 INTLOC =13772
|
|
II,JST,KST,LST = 45 1 1 1 NREC = 507 INTLOC = 7782
|
|
II,JST,KST,LST = 46 1 1 1 NREC = 558 INTLOC = 5466
|
|
II,JST,KST,LST = 47 1 1 1 NREC = 579 INTLOC = 1213
|
|
II,JST,KST,LST = 48 1 1 1 NREC = 602 INTLOC = 9924
|
|
SCHWARZ INEQUALITY TEST SKIPPED 16328 INTEGRAL BLOCKS.
|
|
TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9893894
|
|
660 INTEGRAL RECORDS WERE STORED ON DISK FILE 8.
|
|
...... END OF TWO-ELECTRON INTEGRALS .....
|
|
STEP CPU TIME = 2.13 TOTAL CPU TIME = 2.2 ( 0.0 MIN)
|
|
TOTAL WALL CLOCK TIME= 2.2 SECONDS, CPU UTILIZATION IS 96.43%
|
|
|
|
--------------------------
|
|
RHF SCF CALCULATION
|
|
--------------------------
|
|
|
|
NUCLEAR ENERGY = 156.8900274119
|
|
MAXIT = 200 NPUNCH= 2
|
|
EXTRAP=T DAMP=T SHIFT=T RSTRCT=F DIIS=F DEM=F SOSCF=T
|
|
DENSITY MATRIX CONV= 1.00E-06
|
|
SOSCF WILL OPTIMIZE 1476 ORBITAL ROTATIONS, SOGTOL= 0.250
|
|
MEMORY REQUIRED FOR RHF ITERS= 114549 WORDS.
|
|
|
|
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING
|
|
1 0 0 -192.3458535296 -192.3458535296 0.189870747 0.000000000 0.000000000 1.000000000
|
|
---------------START SECOND ORDER SCF---------------
|
|
2 1 0 -192.7735788815 -0.4277253519 0.066165098 0.062056201 0.000000000 0.000000000
|
|
3 2 0 -192.8022982337 -0.0287193522 0.021772790 0.016519214 0.000000000 0.000000000
|
|
4 3 0 -192.8080734237 -0.0057751900 0.005590718 0.002545068 0.000000000 0.000000000
|
|
5 4 0 -192.8082913692 -0.0002179455 0.002466244 0.001831274 0.000000000 0.000000000
|
|
6 5 0 -192.8083153807 -0.0000240115 0.000730711 0.000592113 0.000000000 0.000000000
|
|
7 6 0 -192.8083194896 -0.0000041088 0.000289216 0.000139928 0.000000000 0.000000000
|
|
8 7 0 -192.8083197635 -0.0000002740 0.000086360 0.000039968 0.000000000 0.000000000
|
|
9 8 0 -192.8083197842 -0.0000000207 0.000015859 0.000007217 0.000000000 0.000000000
|
|
10 9 0 -192.8083197854 -0.0000000012 0.000003798 0.000001166 0.000000000 0.000000000
|
|
11 10 0 -192.8083197854 -0.0000000000 0.000000982 0.000000286 0.000000000 0.000000000
|
|
12 11 0 -192.8083197854 -0.0000000000 0.000000193 0.000000093 0.000000000 0.000000000
|
|
|
|
RHF HAS CONVERGED, NOW COMPUTING EXACT TOTAL FOCK MATRIX
|
|
FOR USE DURING THE COUPLED CLUSTER CALCULATION THAT FOLLOWS.
|
|
|
|
-----------------
|
|
DENSITY CONVERGED
|
|
-----------------
|
|
TIME TO FORM FOCK OPERATORS= 1.6 SECONDS ( 0.1 SEC/ITER)
|
|
TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER)
|
|
|
|
FINAL RHF ENERGY IS -192.8083197854 AFTER 12 ITERATIONS
|
|
|
|
------------
|
|
EIGENVECTORS
|
|
------------
|
|
|
|
1 2 3 4 5
|
|
-11.2325 -11.2295 -11.2289 -11.2271 -11.2270
|
|
A A A A A
|
|
1 C 1 S 0.997927 -0.049328 0.000000 -0.084133 0.000000
|
|
2 C 1 S 0.005422 -0.000362 0.000000 -0.000541 0.000000
|
|
3 C 1 S -0.012125 0.001559 0.000000 0.004529 0.000000
|
|
4 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
5 C 1 Y 0.000000 0.000000 -0.000018 0.000000 -0.000073
|
|
6 C 1 Z -0.000140 0.000013 0.000000 -0.000050 0.000000
|
|
7 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
8 C 1 Y 0.000000 0.000000 -0.000380 0.000000 -0.000331
|
|
9 C 1 Z -0.001640 0.000733 0.000000 0.001994 0.000000
|
|
10 C 1 XX 0.000272 0.000070 0.000000 0.000353 0.000000
|
|
11 C 1 YY -0.000387 -0.000092 0.000000 -0.000043 0.000000
|
|
12 C 1 ZZ 0.000114 0.000022 0.000000 -0.000310 0.000000
|
|
13 C 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
14 C 1 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
15 C 1 YZ 0.000000 0.000000 0.000071 0.000000 0.000304
|
|
16 C 2 S 0.067476 0.235957 -0.338955 0.664805 -0.622286
|
|
17 C 2 S 0.000212 0.000705 -0.001309 0.003119 -0.002817
|
|
18 C 2 S 0.002219 -0.000575 0.001672 -0.007984 0.006491
|
|
19 C 2 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
20 C 2 Y -0.000086 0.000041 -0.000067 0.000059 -0.000025
|
|
21 C 2 Z -0.000121 -0.000050 0.000038 -0.000031 0.000147
|
|
22 C 2 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
23 C 2 Y -0.001215 -0.000005 -0.000064 0.002075 -0.001309
|
|
24 C 2 Z -0.001066 0.000938 -0.000338 -0.000646 0.001141
|
|
25 C 2 XX 0.000091 0.000026 -0.000070 -0.000486 0.000511
|
|
26 C 2 YY -0.000183 -0.000074 0.000104 0.000496 -0.000500
|
|
27 C 2 ZZ 0.000092 0.000048 -0.000034 -0.000010 -0.000012
|
|
28 C 2 XY 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
29 C 2 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
30 C 2 YZ -0.000227 0.000019 0.000006 -0.000394 0.000401
|
|
31 C 3 S 0.067476 0.235957 0.338955 0.664805 0.622286
|
|
32 C 3 S 0.000212 0.000705 0.001309 0.003119 0.002817
|
|
33 C 3 S 0.002219 -0.000575 -0.001672 -0.007984 -0.006491
|
|
34 C 3 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
35 C 3 Y 0.000086 -0.000041 -0.000067 -0.000059 -0.000025
|
|
36 C 3 Z -0.000121 -0.000050 -0.000038 -0.000031 -0.000147
|
|
37 C 3 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
38 C 3 Y 0.001215 0.000005 -0.000064 -0.002075 -0.001309
|
|
39 C 3 Z -0.001066 0.000938 0.000338 -0.000646 -0.001141
|
|
40 C 3 XX 0.000091 0.000026 0.000070 -0.000486 -0.000511
|
|
41 C 3 YY -0.000183 -0.000074 -0.000104 0.000496 0.000500
|
|
42 C 3 ZZ 0.000092 0.000048 0.000034 -0.000010 0.000012
|
|
43 C 3 XY 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
44 C 3 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
45 C 3 YZ 0.000227 -0.000019 0.000006 0.000394 0.000401
|
|
46 C 4 S 0.012676 0.666944 -0.622121 -0.238740 0.339476
|
|
47 C 4 S -0.000225 0.002715 -0.002685 -0.001334 0.001806
|
|
48 C 4 S 0.000436 -0.004263 0.005685 0.003831 -0.005668
|
|
49 C 4 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
50 C 4 Y -0.000022 -0.000035 0.000037 0.000064 -0.000038
|
|
51 C 4 Z 0.000102 0.000147 -0.000143 -0.000061 0.000006
|
|
52 C 4 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
53 C 4 Y 0.000170 -0.000170 -0.001392 -0.000067 0.000405
|
|
54 C 4 Z -0.000271 0.000470 -0.000227 -0.001572 0.001781
|
|
55 C 4 XX -0.000078 -0.000129 0.000504 0.000270 -0.000592
|
|
56 C 4 YY 0.000031 -0.000221 -0.000212 0.000093 0.000188
|
|
57 C 4 ZZ 0.000046 0.000351 -0.000291 -0.000364 0.000404
|
|
58 C 4 XY 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
59 C 4 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
60 C 4 YZ 0.000053 0.000139 -0.000340 -0.000167 0.000526
|
|
61 C 5 S 0.012676 0.666944 0.622121 -0.238740 -0.339476
|
|
62 C 5 S -0.000225 0.002715 0.002685 -0.001334 -0.001806
|
|
63 C 5 S 0.000436 -0.004263 -0.005685 0.003831 0.005668
|
|
64 C 5 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
65 C 5 Y 0.000022 0.000035 0.000037 -0.000064 -0.000038
|
|
66 C 5 Z 0.000102 0.000147 0.000143 -0.000061 -0.000006
|
|
67 C 5 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
68 C 5 Y -0.000170 0.000170 -0.001392 0.000067 0.000405
|
|
69 C 5 Z -0.000271 0.000470 0.000227 -0.001572 -0.001781
|
|
70 C 5 XX -0.000078 -0.000129 -0.000504 0.000270 0.000592
|
|
71 C 5 YY 0.000031 -0.000221 0.000212 0.000093 -0.000188
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72 C 5 ZZ 0.000046 0.000351 0.000291 -0.000364 -0.000404
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73 C 5 XY 0.000000 0.000000 0.000000 0.000000 0.000000
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74 C 5 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
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75 C 5 YZ -0.000053 -0.000139 -0.000340 0.000167 0.000526
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76 H 6 S 0.000114 -0.000101 0.000000 -0.000168 0.000000
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77 H 6 S 0.001225 0.000293 0.000000 0.000497 0.000000
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78 H 6 X 0.000443 -0.000065 0.000000 -0.000137 0.000000
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79 H 6 Y 0.000000 0.000000 -0.000048 0.000000 -0.000085
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80 H 6 Z -0.000178 0.000004 0.000000 0.000006 0.000000
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81 H 7 S 0.000114 -0.000101 0.000000 -0.000168 0.000000
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82 H 7 S 0.001225 0.000293 0.000000 0.000497 0.000000
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83 H 7 X -0.000443 0.000065 0.000000 0.000137 0.000000
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84 H 7 Y 0.000000 0.000000 -0.000048 0.000000 -0.000085
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85 H 7 Z -0.000178 0.000004 0.000000 0.000006 0.000000
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86 H 8 S -0.000098 -0.000008 0.000059 -0.000582 0.000615
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87 H 8 S 0.000180 0.000453 -0.000431 0.000244 -0.000332
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88 H 8 X 0.000000 0.000000 0.000000 0.000000 0.000000
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89 H 8 Y 0.000056 0.000009 -0.000080 0.000482 -0.000505
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90 H 8 Z 0.000136 -0.000013 0.000001 -0.000137 0.000077
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91 H 9 S -0.000098 -0.000008 -0.000059 -0.000582 -0.000615
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92 H 9 S 0.000180 0.000453 0.000431 0.000244 0.000332
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93 H 9 X 0.000000 0.000000 0.000000 0.000000 0.000000
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94 H 9 Y -0.000056 -0.000009 -0.000080 -0.000482 -0.000505
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95 H 9 Z 0.000136 -0.000013 -0.000001 -0.000137 -0.000077
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96 H 10 S -0.000067 -0.000376 0.000481 0.000326 -0.000538
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97 H 10 S 0.000151 0.000846 -0.000513 0.000123 -0.000015
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98 H 10 X 0.000000 0.000000 0.000000 0.000000 0.000000
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99 H 10 Y -0.000001 0.000247 -0.000236 -0.000208 0.000246
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100 H 10 Z 0.000011 0.000214 -0.000396 -0.000173 0.000377
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101 H 11 S -0.000067 -0.000376 -0.000481 0.000326 0.000538
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102 H 11 S 0.000151 0.000846 0.000513 0.000123 0.000015
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103 H 11 X 0.000000 0.000000 0.000000 0.000000 0.000000
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104 H 11 Y 0.000001 -0.000247 -0.000236 0.000208 0.000246
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105 H 11 Z 0.000011 0.000214 0.000396 -0.000173 -0.000377
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|
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6 7 8 9 10
|
|
-1.1491 -0.9618 -0.9540 -0.7528 -0.7251
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A A A A A
|
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1 C 1 S -0.011173 0.000000 -0.015779 0.006904 0.000000
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2 C 1 S 0.185722 0.000000 0.290129 -0.154799 0.000000
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3 C 1 S 0.074698 0.000000 0.142414 -0.136177 0.000000
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4 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
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5 C 1 Y 0.000000 -0.108405 0.000000 0.000000 -0.182261
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6 C 1 Z 0.071848 0.000000 -0.011119 0.122427 0.000000
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7 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
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8 C 1 Y 0.000000 -0.040402 0.000000 0.000000 -0.065109
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9 C 1 Z 0.002102 0.000000 -0.018619 0.040647 0.000000
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10 C 1 XX -0.012424 0.000000 -0.003568 -0.010639 0.000000
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11 C 1 YY 0.007308 0.000000 0.006548 0.010761 0.000000
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12 C 1 ZZ 0.005116 0.000000 -0.002979 -0.000123 0.000000
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13 C 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000
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14 C 1 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
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15 C 1 YZ 0.000000 -0.021153 0.000000 0.000000 -0.015536
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16 C 2 S -0.014803 0.018479 -0.005001 -0.008528 0.007087
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17 C 2 S 0.188569 -0.243023 0.041757 0.175997 -0.121291
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18 C 2 S 0.126804 -0.175970 0.077577 0.141650 -0.150056
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19 C 2 X 0.000000 0.000000 0.000000 0.000000 0.000000
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20 C 2 Y -0.074832 0.002274 -0.035121 0.095694 -0.041806
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21 C 2 Z 0.034266 -0.068478 -0.133405 0.052518 0.174695
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22 C 2 X 0.000000 0.000000 0.000000 0.000000 0.000000
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23 C 2 Y -0.027688 0.026005 -0.049615 0.018996 0.024295
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24 C 2 Z 0.001791 -0.026415 -0.039026 0.012443 0.048505
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25 C 2 XX -0.011473 0.007894 -0.005599 -0.001549 0.003330
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26 C 2 YY 0.004040 0.005290 0.010435 0.002501 -0.010641
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27 C 2 ZZ 0.007433 -0.013183 -0.004837 -0.000953 0.007311
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28 C 2 XY 0.000000 0.000000 0.000000 0.000000 0.000000
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29 C 2 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
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30 C 2 YZ 0.000322 0.003973 0.020694 -0.007985 -0.004065
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31 C 3 S -0.014803 -0.018479 -0.005001 -0.008528 -0.007087
|
|
32 C 3 S 0.188569 0.243023 0.041757 0.175997 0.121291
|
|
33 C 3 S 0.126804 0.175970 0.077577 0.141650 0.150056
|
|
34 C 3 X 0.000000 0.000000 0.000000 0.000000 0.000000
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|
35 C 3 Y 0.074832 0.002274 0.035121 -0.095694 -0.041806
|
|
36 C 3 Z 0.034266 0.068478 -0.133405 0.052518 -0.174695
|
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37 C 3 X 0.000000 0.000000 0.000000 0.000000 0.000000
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38 C 3 Y 0.027688 0.026005 0.049615 -0.018996 0.024295
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39 C 3 Z 0.001791 0.026415 -0.039026 0.012443 -0.048505
|
|
40 C 3 XX -0.011473 -0.007894 -0.005599 -0.001549 -0.003330
|
|
41 C 3 YY 0.004040 -0.005290 0.010435 0.002501 0.010641
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|
42 C 3 ZZ 0.007433 0.013183 -0.004837 -0.000953 -0.007311
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43 C 3 XY 0.000000 0.000000 0.000000 0.000000 0.000000
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44 C 3 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
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45 C 3 YZ -0.000322 0.003973 -0.020694 0.007985 -0.004065
|
|
46 C 4 S -0.013984 0.012413 0.014010 0.003866 -0.010498
|
|
47 C 4 S 0.195683 -0.171533 -0.194487 -0.088825 0.172256
|
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48 C 4 S 0.104414 -0.103873 -0.148176 -0.075586 0.213095
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49 C 4 X 0.000000 0.000000 0.000000 0.000000 0.000000
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50 C 4 Y -0.042377 -0.093130 0.052810 0.127852 0.105725
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51 C 4 Z -0.072957 0.084930 -0.020499 -0.164889 0.064858
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52 C 4 X 0.000000 0.000000 0.000000 0.000000 0.000000
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53 C 4 Y -0.007114 -0.023543 0.033959 0.051739 -0.003156
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54 C 4 Z -0.008754 0.026702 0.015490 -0.045933 -0.013630
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55 C 4 XX -0.010718 0.003376 0.008594 0.003238 -0.001667
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56 C 4 YY 0.006178 0.013494 -0.014217 -0.013283 -0.005848
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57 C 4 ZZ 0.004541 -0.016870 0.005623 0.010045 0.007514
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58 C 4 XY 0.000000 0.000000 0.000000 0.000000 0.000000
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59 C 4 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
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60 C 4 YZ -0.002768 0.010883 0.002850 -0.005187 0.007638
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61 C 5 S -0.013984 -0.012413 0.014010 0.003866 0.010498
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62 C 5 S 0.195683 0.171533 -0.194487 -0.088825 -0.172256
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63 C 5 S 0.104414 0.103873 -0.148176 -0.075586 -0.213095
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64 C 5 X 0.000000 0.000000 0.000000 0.000000 0.000000
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65 C 5 Y 0.042377 -0.093130 -0.052810 -0.127852 0.105725
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66 C 5 Z -0.072957 -0.084930 -0.020499 -0.164889 -0.064858
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67 C 5 X 0.000000 0.000000 0.000000 0.000000 0.000000
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68 C 5 Y 0.007114 -0.023543 -0.033959 -0.051739 -0.003156
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69 C 5 Z -0.008754 -0.026702 0.015490 -0.045933 0.013630
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70 C 5 XX -0.010718 -0.003376 0.008594 0.003238 0.001667
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71 C 5 YY 0.006178 -0.013494 -0.014217 -0.013283 0.005848
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72 C 5 ZZ 0.004541 0.016870 0.005623 0.010045 -0.007514
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73 C 5 XY 0.000000 0.000000 0.000000 0.000000 0.000000
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74 C 5 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
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75 C 5 YZ 0.002768 0.010883 -0.002850 0.005187 0.007638
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76 H 6 S 0.058437 0.000000 0.146373 -0.140874 0.000000
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77 H 6 S -0.002737 0.000000 0.011988 -0.031833 0.000000
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78 H 6 X -0.007153 0.000000 -0.016490 0.013597 0.000000
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79 H 6 Y 0.000000 -0.001646 0.000000 0.000000 -0.003141
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80 H 6 Z 0.006986 0.000000 0.010795 -0.006100 0.000000
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81 H 7 S 0.058437 0.000000 0.146373 -0.140874 0.000000
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82 H 7 S -0.002737 0.000000 0.011988 -0.031833 0.000000
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83 H 7 X 0.007153 0.000000 0.016490 -0.013597 0.000000
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84 H 7 Y 0.000000 -0.001646 0.000000 0.000000 -0.003141
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85 H 7 Z 0.006986 0.000000 0.010795 -0.006100 0.000000
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86 H 8 S 0.044708 -0.116461 0.027804 0.165124 -0.149459
|
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87 H 8 S 0.004456 -0.021869 0.014461 0.040717 -0.048942
|
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88 H 8 X 0.000000 0.000000 0.000000 0.000000 0.000000
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89 H 8 Y -0.007069 0.014834 -0.003528 -0.015987 0.013379
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90 H 8 Z 0.002727 -0.005972 -0.002027 0.006084 -0.001444
|
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91 H 9 S 0.044708 0.116461 0.027804 0.165124 0.149459
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92 H 9 S 0.004456 0.021869 0.014461 0.040717 0.048942
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93 H 9 X 0.000000 0.000000 0.000000 0.000000 0.000000
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94 H 9 Y 0.007069 0.014834 0.003528 0.015987 0.013379
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95 H 9 Z 0.002727 0.005972 -0.002027 0.006084 0.001444
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96 H 10 S 0.046384 -0.080797 -0.096339 -0.101413 0.198220
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97 H 10 S -0.000545 -0.010818 -0.019041 -0.026704 0.064283
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98 H 10 X 0.000000 0.000000 0.000000 0.000000 0.000000
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99 H 10 Y -0.004826 0.004047 0.008863 0.008428 -0.009615
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100 H 10 Z -0.007023 0.011435 0.009310 0.006219 -0.015724
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101 H 11 S 0.046384 0.080797 -0.096339 -0.101413 -0.198220
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102 H 11 S -0.000545 0.010818 -0.019041 -0.026704 -0.064283
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103 H 11 X 0.000000 0.000000 0.000000 0.000000 0.000000
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104 H 11 Y 0.004826 0.004047 -0.008863 -0.008428 -0.009615
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105 H 11 Z -0.007023 -0.011435 0.009310 0.006219 0.015724
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|
|
|
11 12 13 14 15
|
|
-0.6927 -0.5911 -0.5570 -0.5234 -0.5048
|
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A A A A A
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|
1 C 1 S -0.002297 0.000000 0.000000 -0.001699 0.001413
|
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2 C 1 S 0.005931 0.000000 0.000000 0.012735 0.063230
|
|
3 C 1 S -0.001557 0.000000 0.000000 -0.005274 0.114479
|
|
4 C 1 X 0.000000 0.387742 0.000000 0.000000 0.000000
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|
5 C 1 Y 0.000000 0.000000 -0.028237 0.000000 0.000000
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6 C 1 Z -0.164559 0.000000 0.000000 -0.207068 0.318296
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7 C 1 X 0.000000 0.164086 0.000000 0.000000 0.000000
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8 C 1 Y 0.000000 0.000000 -0.000391 0.000000 0.000000
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9 C 1 Z -0.067665 0.000000 0.000000 -0.109636 0.172906
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10 C 1 XX 0.009566 0.000000 0.000000 0.015220 -0.015113
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11 C 1 YY 0.004165 0.000000 0.000000 -0.029129 0.012706
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12 C 1 ZZ -0.013732 0.000000 0.000000 0.013908 0.002407
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13 C 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000
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14 C 1 XZ 0.000000 -0.011837 0.000000 0.000000 0.000000
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15 C 1 YZ 0.000000 0.000000 -0.013760 0.000000 0.000000
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16 C 2 S -0.004848 0.000000 -0.000926 0.000356 0.001849
|
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17 C 2 S 0.025690 0.000000 -0.055486 -0.020473 0.028293
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18 C 2 S 0.057273 0.000000 -0.068161 -0.022871 0.021768
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19 C 2 X 0.000000 0.131426 0.000000 0.000000 0.000000
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20 C 2 Y 0.207543 0.000000 0.209106 -0.044999 -0.156546
|
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21 C 2 Z -0.056079 0.000000 -0.185410 0.257768 -0.085316
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22 C 2 X 0.000000 0.070109 0.000000 0.000000 0.000000
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23 C 2 Y 0.058650 0.000000 0.087956 -0.029465 -0.056868
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24 C 2 Z -0.012941 0.000000 -0.073407 0.110717 -0.026749
|
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25 C 2 XX 0.003362 0.000000 -0.001097 0.001787 -0.003063
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26 C 2 YY -0.007514 0.000000 0.009900 -0.024803 0.005374
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27 C 2 ZZ 0.004152 0.000000 -0.008803 0.023016 -0.002311
|
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28 C 2 XY 0.000000 -0.015181 0.000000 0.000000 0.000000
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29 C 2 XZ 0.000000 -0.004696 0.000000 0.000000 0.000000
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30 C 2 YZ 0.003550 0.000000 0.005202 0.002964 0.024670
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31 C 3 S -0.004848 0.000000 0.000926 0.000356 0.001849
|
|
32 C 3 S 0.025690 0.000000 0.055486 -0.020473 0.028293
|
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33 C 3 S 0.057273 0.000000 0.068161 -0.022871 0.021768
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34 C 3 X 0.000000 0.131426 0.000000 0.000000 0.000000
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35 C 3 Y -0.207543 0.000000 0.209106 0.044999 0.156546
|
|
36 C 3 Z -0.056079 0.000000 0.185410 0.257768 -0.085316
|
|
37 C 3 X 0.000000 0.070109 0.000000 0.000000 0.000000
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38 C 3 Y -0.058650 0.000000 0.087956 0.029465 0.056868
|
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39 C 3 Z -0.012941 0.000000 0.073407 0.110717 -0.026749
|
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40 C 3 XX 0.003362 0.000000 0.001097 0.001787 -0.003063
|
|
41 C 3 YY -0.007514 0.000000 -0.009900 -0.024803 0.005374
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42 C 3 ZZ 0.004152 0.000000 0.008803 0.023016 -0.002311
|
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43 C 3 XY 0.000000 0.015181 0.000000 0.000000 0.000000
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44 C 3 XZ 0.000000 -0.004696 0.000000 0.000000 0.000000
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45 C 3 YZ -0.003550 0.000000 0.005202 -0.002964 -0.024670
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46 C 4 S -0.004098 0.000000 -0.002596 -0.001437 -0.001530
|
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47 C 4 S 0.018237 0.000000 -0.024229 0.014588 -0.055944
|
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48 C 4 S 0.028695 0.000000 0.010830 -0.008526 -0.066477
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49 C 4 X 0.000000 0.091451 0.000000 0.000000 0.000000
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50 C 4 Y 0.137059 0.000000 0.024483 0.275032 0.238700
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51 C 4 Z 0.173810 0.000000 0.271565 -0.159038 0.122866
|
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52 C 4 X 0.000000 0.043921 0.000000 0.000000 0.000000
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53 C 4 Y 0.042153 0.000000 0.011875 0.114320 0.100470
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54 C 4 Z 0.057758 0.000000 0.081277 -0.059411 0.058728
|
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55 C 4 XX 0.002504 0.000000 -0.001779 0.002998 0.000630
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56 C 4 YY -0.000662 0.000000 0.011283 -0.017000 -0.020212
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57 C 4 ZZ -0.001842 0.000000 -0.009503 0.014002 0.019582
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58 C 4 XY 0.000000 -0.002196 0.000000 0.000000 0.000000
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59 C 4 XZ 0.000000 -0.009660 0.000000 0.000000 0.000000
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60 C 4 YZ -0.007860 0.000000 0.021625 0.002267 0.010933
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61 C 5 S -0.004098 0.000000 0.002596 -0.001437 -0.001530
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62 C 5 S 0.018237 0.000000 0.024229 0.014588 -0.055944
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63 C 5 S 0.028695 0.000000 -0.010830 -0.008526 -0.066477
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64 C 5 X 0.000000 0.091451 0.000000 0.000000 0.000000
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65 C 5 Y -0.137059 0.000000 0.024483 -0.275032 -0.238700
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66 C 5 Z 0.173810 0.000000 -0.271565 -0.159038 0.122866
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67 C 5 X 0.000000 0.043921 0.000000 0.000000 0.000000
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68 C 5 Y -0.042153 0.000000 0.011875 -0.114320 -0.100470
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69 C 5 Z 0.057758 0.000000 -0.081277 -0.059411 0.058728
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70 C 5 XX 0.002504 0.000000 0.001779 0.002998 0.000630
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71 C 5 YY -0.000662 0.000000 -0.011283 -0.017000 -0.020212
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72 C 5 ZZ -0.001842 0.000000 0.009503 0.014002 0.019582
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73 C 5 XY 0.000000 0.002196 0.000000 0.000000 0.000000
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74 C 5 XZ 0.000000 -0.009660 0.000000 0.000000 0.000000
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75 C 5 YZ 0.007860 0.000000 0.021625 -0.002267 -0.010933
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76 H 6 S 0.080194 0.271904 0.000000 0.128910 -0.141304
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77 H 6 S 0.024544 0.095288 0.000000 0.058265 -0.065182
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78 H 6 X -0.007824 -0.010813 0.000000 -0.008938 0.011097
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79 H 6 Y 0.000000 0.000000 -0.001667 0.000000 0.000000
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80 H 6 Z 0.001056 0.016213 0.000000 0.001104 0.000996
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81 H 7 S 0.080194 -0.271904 0.000000 0.128910 -0.141304
|
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82 H 7 S 0.024544 -0.095288 0.000000 0.058265 -0.065182
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83 H 7 X 0.007824 -0.010813 0.000000 0.008938 -0.011097
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84 H 7 Y 0.000000 0.000000 -0.001667 0.000000 0.000000
|
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85 H 7 Z 0.001056 -0.016213 0.000000 0.001104 0.000996
|
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86 H 8 S 0.181560 0.000000 0.188467 -0.133792 -0.103363
|
|
87 H 8 S 0.050537 0.000000 0.072564 -0.059146 -0.051801
|
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88 H 8 X 0.000000 0.004315 0.000000 0.000000 0.000000
|
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89 H 8 Y -0.015736 0.000000 -0.012199 0.007932 0.004000
|
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90 H 8 Z 0.004715 0.000000 -0.000296 0.004192 -0.007223
|
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91 H 9 S 0.181560 0.000000 -0.188467 -0.133792 -0.103363
|
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92 H 9 S 0.050537 0.000000 -0.072564 -0.059146 -0.051801
|
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93 H 9 X 0.000000 0.004315 0.000000 0.000000 0.000000
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94 H 9 Y 0.015736 0.000000 -0.012199 -0.007932 -0.004000
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95 H 9 Z 0.004715 0.000000 0.000296 0.004192 -0.007223
|
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96 H 10 S 0.180150 0.000000 0.199090 0.037665 0.191046
|
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97 H 10 S 0.048189 0.000000 0.086418 0.016920 0.087755
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98 H 10 X 0.000000 0.003418 0.000000 0.000000 0.000000
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99 H 10 Y -0.009053 0.000000 -0.011301 0.004940 -0.002200
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100 H 10 Z -0.013345 0.000000 -0.005695 -0.006948 -0.010786
|
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101 H 11 S 0.180150 0.000000 -0.199090 0.037665 0.191046
|
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102 H 11 S 0.048189 0.000000 -0.086418 0.016920 0.087755
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103 H 11 X 0.000000 0.003418 0.000000 0.000000 0.000000
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104 H 11 Y 0.009053 0.000000 -0.011301 -0.004940 0.002200
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105 H 11 Z -0.013345 0.000000 0.005695 -0.006948 -0.010786
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|
|
|
16 17 18 19 20
|
|
-0.4994 -0.4103 -0.3042 0.1306 0.1948
|
|
A A A A A
|
|
1 C 1 S 0.000000 0.000000 0.000000 0.000000 -0.051123
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2 C 1 S 0.000000 0.000000 0.000000 0.000000 0.029066
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3 C 1 S 0.000000 0.000000 0.000000 0.000000 1.304965
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4 C 1 X 0.000000 -0.173066 0.000000 -0.005615 0.000000
|
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5 C 1 Y 0.371482 0.000000 0.000000 0.000000 0.000000
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6 C 1 Z 0.000000 0.000000 0.000000 0.000000 -0.119562
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7 C 1 X 0.000000 -0.105694 0.000000 0.005929 0.000000
|
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8 C 1 Y 0.179711 0.000000 0.000000 0.000000 0.000000
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9 C 1 Z 0.000000 0.000000 0.000000 0.000000 -0.319706
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10 C 1 XX 0.000000 0.000000 0.000000 0.000000 0.006743
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11 C 1 YY 0.000000 0.000000 0.000000 0.000000 -0.004008
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12 C 1 ZZ 0.000000 0.000000 0.000000 0.000000 -0.002736
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13 C 1 XY 0.000000 0.000000 -0.026963 0.000000 0.000000
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14 C 1 XZ 0.000000 0.028721 0.000000 0.039027 0.000000
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15 C 1 YZ 0.027069 0.000000 0.000000 0.000000 0.000000
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16 C 2 S 0.001002 0.000000 0.000000 0.000000 -0.015428
|
|
17 C 2 S 0.011357 0.000000 0.000000 0.000000 0.041340
|
|
18 C 2 S 0.043242 0.000000 0.000000 0.000000 0.545148
|
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19 C 2 X 0.000000 0.178326 -0.323407 0.290467 0.000000
|
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20 C 2 Y -0.242873 0.000000 0.000000 0.000000 0.094418
|
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21 C 2 Z -0.187067 0.000000 0.000000 0.000000 -0.024469
|
|
22 C 2 X 0.000000 0.132091 -0.282876 0.515737 0.000000
|
|
23 C 2 Y -0.124939 0.000000 0.000000 0.000000 0.369715
|
|
24 C 2 Z -0.073081 0.000000 0.000000 0.000000 -0.102714
|
|
25 C 2 XX -0.003140 0.000000 0.000000 0.000000 -0.007801
|
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26 C 2 YY -0.009655 0.000000 0.000000 0.000000 0.003122
|
|
27 C 2 ZZ 0.012795 0.000000 0.000000 0.000000 0.004679
|
|
28 C 2 XY 0.000000 -0.005249 0.006935 0.002508 0.000000
|
|
29 C 2 XZ 0.000000 0.027862 -0.018524 -0.009477 0.000000
|
|
30 C 2 YZ 0.024789 0.000000 0.000000 0.000000 0.000104
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|
31 C 3 S -0.001002 0.000000 0.000000 0.000000 -0.015428
|
|
32 C 3 S -0.011357 0.000000 0.000000 0.000000 0.041340
|
|
33 C 3 S -0.043242 0.000000 0.000000 0.000000 0.545148
|
|
34 C 3 X 0.000000 0.178326 0.323407 0.290467 0.000000
|
|
35 C 3 Y -0.242873 0.000000 0.000000 0.000000 -0.094418
|
|
36 C 3 Z 0.187067 0.000000 0.000000 0.000000 -0.024469
|
|
37 C 3 X 0.000000 0.132091 0.282876 0.515737 0.000000
|
|
38 C 3 Y -0.124939 0.000000 0.000000 0.000000 -0.369715
|
|
39 C 3 Z 0.073081 0.000000 0.000000 0.000000 -0.102714
|
|
40 C 3 XX 0.003140 0.000000 0.000000 0.000000 -0.007801
|
|
41 C 3 YY 0.009655 0.000000 0.000000 0.000000 0.003122
|
|
42 C 3 ZZ -0.012795 0.000000 0.000000 0.000000 0.004679
|
|
43 C 3 XY 0.000000 0.005249 0.006935 -0.002508 0.000000
|
|
44 C 3 XZ 0.000000 0.027862 0.018524 -0.009477 0.000000
|
|
45 C 3 YZ 0.024789 0.000000 0.000000 0.000000 -0.000104
|
|
46 C 4 S -0.001144 0.000000 0.000000 0.000000 -0.014894
|
|
47 C 4 S 0.025280 0.000000 0.000000 0.000000 0.038985
|
|
48 C 4 S 0.018306 0.000000 0.000000 0.000000 0.611411
|
|
49 C 4 X 0.000000 0.295351 -0.237624 -0.206964 0.000000
|
|
50 C 4 Y -0.006393 0.000000 0.000000 0.000000 0.045238
|
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51 C 4 Z 0.116906 0.000000 0.000000 0.000000 0.069199
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52 C 4 X 0.000000 0.204166 -0.209624 -0.367536 0.000000
|
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53 C 4 Y 0.000564 0.000000 0.000000 0.000000 0.141990
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54 C 4 Z 0.066502 0.000000 0.000000 0.000000 0.213058
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55 C 4 XX 0.001081 0.000000 0.000000 0.000000 -0.006371
|
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56 C 4 YY -0.010358 0.000000 0.000000 0.000000 0.004160
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57 C 4 ZZ 0.009278 0.000000 0.000000 0.000000 0.002212
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58 C 4 XY 0.000000 -0.012500 -0.019558 0.021292 0.000000
|
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59 C 4 XZ 0.000000 -0.017664 0.023314 -0.025286 0.000000
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60 C 4 YZ 0.025895 0.000000 0.000000 0.000000 -0.003447
|
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61 C 5 S 0.001144 0.000000 0.000000 0.000000 -0.014894
|
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62 C 5 S -0.025280 0.000000 0.000000 0.000000 0.038985
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63 C 5 S -0.018306 0.000000 0.000000 0.000000 0.611411
|
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64 C 5 X 0.000000 0.295351 0.237624 -0.206964 0.000000
|
|
65 C 5 Y -0.006393 0.000000 0.000000 0.000000 -0.045238
|
|
66 C 5 Z -0.116906 0.000000 0.000000 0.000000 0.069199
|
|
67 C 5 X 0.000000 0.204166 0.209624 -0.367536 0.000000
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|
68 C 5 Y 0.000564 0.000000 0.000000 0.000000 -0.141990
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69 C 5 Z -0.066502 0.000000 0.000000 0.000000 0.213058
|
|
70 C 5 XX -0.001081 0.000000 0.000000 0.000000 -0.006371
|
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71 C 5 YY 0.010358 0.000000 0.000000 0.000000 0.004160
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72 C 5 ZZ -0.009278 0.000000 0.000000 0.000000 0.002212
|
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73 C 5 XY 0.000000 0.012500 -0.019558 -0.021292 0.000000
|
|
74 C 5 XZ 0.000000 -0.017664 -0.023314 -0.025286 0.000000
|
|
75 C 5 YZ 0.025895 0.000000 0.000000 0.000000 0.003447
|
|
76 H 6 S 0.000000 -0.163554 0.000000 -0.139404 -0.014931
|
|
77 H 6 S 0.000000 -0.099467 0.000000 -0.312861 -0.804181
|
|
78 H 6 X 0.000000 0.003543 0.000000 0.001644 0.010051
|
|
79 H 6 Y 0.010457 0.000000 -0.000846 0.000000 0.000000
|
|
80 H 6 Z 0.000000 -0.007149 0.000000 0.004451 -0.008919
|
|
81 H 7 S 0.000000 0.163554 0.000000 0.139404 -0.014931
|
|
82 H 7 S 0.000000 0.099467 0.000000 0.312861 -0.804181
|
|
83 H 7 X 0.000000 0.003543 0.000000 0.001644 -0.010051
|
|
84 H 7 Y 0.010457 0.000000 0.000846 0.000000 0.000000
|
|
85 H 7 Z 0.000000 0.007149 0.000000 -0.004451 -0.008919
|
|
86 H 8 S -0.164611 0.000000 0.000000 0.000000 -0.003416
|
|
87 H 8 S -0.072721 0.000000 0.000000 0.000000 -0.840497
|
|
88 H 8 X 0.000000 0.006530 -0.012470 0.015165 0.000000
|
|
89 H 8 Y 0.006697 0.000000 0.000000 0.000000 0.010990
|
|
90 H 8 Z -0.008634 0.000000 0.000000 0.000000 -0.002747
|
|
91 H 9 S 0.164611 0.000000 0.000000 0.000000 -0.003416
|
|
92 H 9 S 0.072721 0.000000 0.000000 0.000000 -0.840497
|
|
93 H 9 X 0.000000 0.006530 0.012470 0.015165 0.000000
|
|
94 H 9 Y 0.006697 0.000000 0.000000 0.000000 -0.010990
|
|
95 H 9 Z 0.008634 0.000000 0.000000 0.000000 -0.002747
|
|
96 H 10 S 0.116482 0.000000 0.000000 0.000000 -0.019217
|
|
97 H 10 S 0.055673 0.000000 0.000000 0.000000 -0.743985
|
|
98 H 10 X 0.000000 0.011153 -0.008937 -0.011784 0.000000
|
|
99 H 10 Y -0.003934 0.000000 0.000000 0.000000 0.005594
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|
100 H 10 Z -0.003430 0.000000 0.000000 0.000000 0.008436
|
|
101 H 11 S -0.116482 0.000000 0.000000 0.000000 -0.019217
|
|
102 H 11 S -0.055673 0.000000 0.000000 0.000000 -0.743985
|
|
103 H 11 X 0.000000 0.011153 0.008937 -0.011784 0.000000
|
|
104 H 11 Y -0.003934 0.000000 0.000000 0.000000 -0.005594
|
|
105 H 11 Z 0.003430 0.000000 0.000000 0.000000 0.008436
|
|
|
|
21 22 23 24 25
|
|
0.2283 0.2335 0.2473 0.2528 0.2559
|
|
A A A A A
|
|
1 C 1 S -0.053398 0.000000 0.000000 -0.008878 0.000000
|
|
2 C 1 S 0.030547 0.000000 0.000000 0.105253 0.000000
|
|
3 C 1 S 1.580059 0.000000 0.000000 0.241134 0.000000
|
|
4 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
5 C 1 Y 0.000000 -0.026994 0.000000 0.000000 -0.014851
|
|
6 C 1 Z -0.142689 0.000000 0.000000 0.000730 0.000000
|
|
7 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
8 C 1 Y 0.000000 -0.281469 0.000000 0.000000 -0.084526
|
|
9 C 1 Z -0.621252 0.000000 0.000000 -0.676795 0.000000
|
|
10 C 1 XX 0.012810 0.000000 0.000000 0.009664 0.000000
|
|
11 C 1 YY -0.018232 0.000000 0.000000 -0.009618 0.000000
|
|
12 C 1 ZZ 0.005422 0.000000 0.000000 -0.000046 0.000000
|
|
13 C 1 XY 0.000000 0.000000 -0.032244 0.000000 0.000000
|
|
14 C 1 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
15 C 1 YZ 0.000000 0.001372 0.000000 0.000000 0.019908
|
|
16 C 2 S 0.009901 -0.025080 0.000000 0.017590 -0.003862
|
|
17 C 2 S 0.005523 0.038853 0.000000 -0.078584 0.073018
|
|
18 C 2 S -0.124091 1.178564 0.000000 -0.515065 -0.038489
|
|
19 C 2 X 0.000000 0.000000 -0.199667 0.000000 0.000000
|
|
20 C 2 Y 0.001598 0.135134 0.000000 -0.087435 0.039315
|
|
21 C 2 Z 0.029934 -0.060699 0.000000 0.040127 -0.023318
|
|
22 C 2 X 0.000000 0.000000 -0.566993 0.000000 0.000000
|
|
23 C 2 Y 0.160245 0.735962 0.000000 -1.034329 0.840594
|
|
24 C 2 Z 0.182655 -0.317388 0.000000 0.273202 -0.310326
|
|
25 C 2 XX -0.008108 -0.007938 0.000000 -0.009090 0.003733
|
|
26 C 2 YY 0.008205 0.015615 0.000000 0.003169 0.006935
|
|
27 C 2 ZZ -0.000097 -0.007677 0.000000 0.005921 -0.010668
|
|
28 C 2 XY 0.000000 0.000000 -0.002609 0.000000 0.000000
|
|
29 C 2 XZ 0.000000 0.000000 0.030449 0.000000 0.000000
|
|
30 C 2 YZ -0.003935 -0.007115 0.000000 0.011700 0.008127
|
|
31 C 3 S 0.009901 0.025080 0.000000 0.017590 0.003862
|
|
32 C 3 S 0.005523 -0.038853 0.000000 -0.078584 -0.073018
|
|
33 C 3 S -0.124091 -1.178564 0.000000 -0.515065 0.038489
|
|
34 C 3 X 0.000000 0.000000 0.199667 0.000000 0.000000
|
|
35 C 3 Y -0.001598 0.135134 0.000000 0.087435 0.039315
|
|
36 C 3 Z 0.029934 0.060699 0.000000 0.040127 0.023318
|
|
37 C 3 X 0.000000 0.000000 0.566993 0.000000 0.000000
|
|
38 C 3 Y -0.160245 0.735962 0.000000 1.034329 0.840594
|
|
39 C 3 Z 0.182655 0.317388 0.000000 0.273202 0.310326
|
|
40 C 3 XX -0.008108 0.007938 0.000000 -0.009090 -0.003733
|
|
41 C 3 YY 0.008205 -0.015615 0.000000 0.003169 -0.006935
|
|
42 C 3 ZZ -0.000097 0.007677 0.000000 0.005921 0.010668
|
|
43 C 3 XY 0.000000 0.000000 -0.002609 0.000000 0.000000
|
|
44 C 3 XZ 0.000000 0.000000 -0.030449 0.000000 0.000000
|
|
45 C 3 YZ 0.003935 -0.007115 0.000000 -0.011700 0.008127
|
|
46 C 4 S 0.029054 -0.012471 0.000000 -0.002803 0.002126
|
|
47 C 4 S -0.008870 0.018667 0.000000 0.049321 -0.125083
|
|
48 C 4 S -0.900094 0.640136 0.000000 0.327811 -0.048580
|
|
49 C 4 X 0.000000 0.000000 0.308509 0.000000 0.000000
|
|
50 C 4 Y -0.086184 0.035755 0.000000 0.037112 -0.034377
|
|
51 C 4 Z -0.113578 0.089674 0.000000 0.039151 -0.080073
|
|
52 C 4 X 0.000000 0.000000 0.806083 0.000000 0.000000
|
|
53 C 4 Y -0.432659 0.097946 0.000000 0.445607 -0.799385
|
|
54 C 4 Z -0.456505 0.533008 0.000000 0.469725 -1.265917
|
|
55 C 4 XX 0.002736 -0.002481 0.000000 -0.005803 -0.010535
|
|
56 C 4 YY 0.003100 -0.000235 0.000000 0.008921 0.012222
|
|
57 C 4 ZZ -0.005836 0.002716 0.000000 -0.003118 -0.001687
|
|
58 C 4 XY 0.000000 0.000000 0.014986 0.000000 0.000000
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59 C 4 XZ 0.000000 0.000000 0.008963 0.000000 0.000000
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60 C 4 YZ -0.006269 0.009078 0.000000 0.012345 -0.007723
|
|
61 C 5 S 0.029054 0.012471 0.000000 -0.002803 -0.002126
|
|
62 C 5 S -0.008870 -0.018667 0.000000 0.049321 0.125083
|
|
63 C 5 S -0.900094 -0.640136 0.000000 0.327811 0.048580
|
|
64 C 5 X 0.000000 0.000000 -0.308509 0.000000 0.000000
|
|
65 C 5 Y 0.086184 0.035755 0.000000 -0.037112 -0.034377
|
|
66 C 5 Z -0.113578 -0.089674 0.000000 0.039151 0.080073
|
|
67 C 5 X 0.000000 0.000000 -0.806083 0.000000 0.000000
|
|
68 C 5 Y 0.432659 0.097946 0.000000 -0.445607 -0.799385
|
|
69 C 5 Z -0.456505 -0.533008 0.000000 0.469725 1.265917
|
|
70 C 5 XX 0.002736 0.002481 0.000000 -0.005803 0.010535
|
|
71 C 5 YY 0.003100 0.000235 0.000000 0.008921 -0.012222
|
|
72 C 5 ZZ -0.005836 -0.002716 0.000000 -0.003118 0.001687
|
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73 C 5 XY 0.000000 0.000000 0.014986 0.000000 0.000000
|
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74 C 5 XZ 0.000000 0.000000 -0.008963 0.000000 0.000000
|
|
75 C 5 YZ 0.006269 0.009078 0.000000 -0.012345 -0.007723
|
|
76 H 6 S -0.000555 0.000000 0.000000 -0.004565 0.000000
|
|
77 H 6 S -1.009380 0.000000 0.000000 -0.675551 0.000000
|
|
78 H 6 X 0.014219 0.000000 0.000000 0.008485 0.000000
|
|
79 H 6 Y 0.000000 0.001918 -0.013848 0.000000 -0.000503
|
|
80 H 6 Z -0.008475 0.000000 0.000000 0.004148 0.000000
|
|
81 H 7 S -0.000555 0.000000 0.000000 -0.004565 0.000000
|
|
82 H 7 S -1.009380 0.000000 0.000000 -0.675551 0.000000
|
|
83 H 7 X -0.014219 0.000000 0.000000 -0.008485 0.000000
|
|
84 H 7 Y 0.000000 0.001918 0.013848 0.000000 -0.000503
|
|
85 H 7 Z -0.008475 0.000000 0.000000 0.004148 0.000000
|
|
86 H 8 S 0.033531 0.014676 0.000000 0.037758 -0.017699
|
|
87 H 8 S 0.043824 -1.499624 0.000000 1.580145 -1.069780
|
|
88 H 8 X 0.000000 0.000000 -0.013550 0.000000 0.000000
|
|
89 H 8 Y 0.002887 0.023928 0.000000 -0.011033 0.007649
|
|
90 H 8 Z -0.000158 -0.007421 0.000000 0.009182 0.002923
|
|
91 H 9 S 0.033531 -0.014676 0.000000 0.037758 0.017699
|
|
92 H 9 S 0.043824 1.499624 0.000000 1.580145 1.069780
|
|
93 H 9 X 0.000000 0.000000 0.013550 0.000000 0.000000
|
|
94 H 9 Y -0.002887 0.023928 0.000000 0.011033 0.007649
|
|
95 H 9 Z -0.000158 0.007421 0.000000 0.009182 -0.002923
|
|
96 H 10 S -0.007044 0.008862 0.000000 0.003958 0.030178
|
|
97 H 10 S 1.204781 -0.879206 0.000000 -0.895252 1.830845
|
|
98 H 10 X 0.000000 0.000000 0.020874 0.000000 0.000000
|
|
99 H 10 Y -0.009158 0.008923 0.000000 0.010550 -0.005159
|
|
100 H 10 Z -0.015050 0.011053 0.000000 0.007651 -0.011229
|
|
101 H 11 S -0.007044 -0.008862 0.000000 0.003958 -0.030178
|
|
102 H 11 S 1.204781 0.879206 0.000000 -0.895252 -1.830845
|
|
103 H 11 X 0.000000 0.000000 -0.020874 0.000000 0.000000
|
|
104 H 11 Y 0.009158 0.008923 0.000000 -0.010550 -0.005159
|
|
105 H 11 Z -0.015050 -0.011053 0.000000 0.007651 0.011229
|
|
|
|
26 27 28 29 30
|
|
0.2621 0.3683 0.3815 0.4564 0.4658
|
|
A A A A A
|
|
1 C 1 S 0.000000 0.000000 -0.095332 0.092889 0.000000
|
|
2 C 1 S 0.000000 0.000000 -0.016413 0.108327 0.000000
|
|
3 C 1 S 0.000000 0.000000 2.853870 -2.337343 0.000000
|
|
4 C 1 X 0.306860 0.000000 0.000000 0.000000 0.000000
|
|
5 C 1 Y 0.000000 0.225418 0.000000 0.000000 0.163694
|
|
6 C 1 Z 0.000000 0.000000 0.159521 0.001732 0.000000
|
|
7 C 1 X 1.613419 0.000000 0.000000 0.000000 0.000000
|
|
8 C 1 Y 0.000000 1.610420 0.000000 0.000000 -1.023760
|
|
9 C 1 Z 0.000000 0.000000 1.967883 -2.048170 0.000000
|
|
10 C 1 XX 0.000000 0.000000 0.009216 0.023640 0.000000
|
|
11 C 1 YY 0.000000 0.000000 -0.011390 -0.027924 0.000000
|
|
12 C 1 ZZ 0.000000 0.000000 0.002174 0.004283 0.000000
|
|
13 C 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
14 C 1 XZ -0.029738 0.000000 0.000000 0.000000 0.000000
|
|
15 C 1 YZ 0.000000 -0.019052 0.000000 0.000000 0.013593
|
|
16 C 2 S 0.000000 0.029858 0.014147 -0.065363 -0.064404
|
|
17 C 2 S 0.000000 -0.057729 -0.029913 0.023803 -0.024275
|
|
18 C 2 S 0.000000 -1.545823 -0.781566 3.537396 2.780451
|
|
19 C 2 X -0.021157 0.000000 0.000000 0.000000 0.000000
|
|
20 C 2 Y 0.000000 0.166278 0.095024 -0.062162 -0.094301
|
|
21 C 2 Z 0.000000 0.084254 0.128547 0.160505 -0.137434
|
|
22 C 2 X -0.384331 0.000000 0.000000 0.000000 0.000000
|
|
23 C 2 Y 0.000000 0.789777 1.210669 -1.905734 -1.684191
|
|
24 C 2 Z 0.000000 0.280310 1.272219 1.178717 1.249155
|
|
25 C 2 XX 0.000000 0.011694 0.024395 -0.058390 -0.040289
|
|
26 C 2 YY 0.000000 -0.020637 -0.007882 0.021927 0.006200
|
|
27 C 2 ZZ 0.000000 0.008943 -0.016513 0.036462 0.034089
|
|
28 C 2 XY -0.007605 0.000000 0.000000 0.000000 0.000000
|
|
29 C 2 XZ 0.004150 0.000000 0.000000 0.000000 0.000000
|
|
30 C 2 YZ 0.000000 0.019794 -0.000708 0.005217 0.019014
|
|
31 C 3 S 0.000000 -0.029858 0.014147 -0.065363 0.064404
|
|
32 C 3 S 0.000000 0.057729 -0.029913 0.023803 0.024275
|
|
33 C 3 S 0.000000 1.545823 -0.781566 3.537396 -2.780451
|
|
34 C 3 X -0.021157 0.000000 0.000000 0.000000 0.000000
|
|
35 C 3 Y 0.000000 0.166278 -0.095024 0.062162 -0.094301
|
|
36 C 3 Z 0.000000 -0.084254 0.128547 0.160505 0.137434
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31 32 33 34 35
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0.5929 0.6155 0.6592 0.6922 0.7068
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36 37 38 39 40
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0.7323 0.7476 0.7479 0.7599 0.7902
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43 C 3 XY 0.063417 0.000000 0.000000 0.137470 0.000000
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46 47 48 49 50
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0.9151 0.9405 0.9646 0.9888 1.0251
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51 52 53 54 55
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1.0750 1.1358 1.1732 1.1751 1.2383
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5 C 1 Y -0.033147 0.000000 0.000000 0.000000 0.098722
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6 C 1 Z 0.000000 0.000000 0.000000 -0.258288 0.000000
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7 C 1 X 0.000000 0.000000 1.114887 0.000000 0.000000
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8 C 1 Y 0.051961 0.000000 0.000000 0.000000 -0.490600
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9 C 1 Z 0.000000 0.000000 0.000000 0.778069 0.000000
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10 C 1 XX 0.000000 0.000000 0.000000 -0.111307 0.000000
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11 C 1 YY 0.000000 0.000000 0.000000 -0.006614 0.000000
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16 C 2 S -0.337914 0.000000 0.000000 0.367269 0.182195
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17 C 2 S -0.760749 0.000000 0.000000 0.820843 0.388464
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18 C 2 S 3.330320 0.000000 0.000000 -2.969971 0.281913
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19 C 2 X 0.000000 0.009979 0.107160 0.000000 0.000000
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20 C 2 Y -0.163553 0.000000 0.000000 -0.022293 -0.244323
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21 C 2 Z -0.116741 0.000000 0.000000 0.037683 0.092224
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22 C 2 X 0.000000 -0.176082 -0.260614 0.000000 0.000000
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23 C 2 Y 0.522343 0.000000 0.000000 -0.660650 1.945764
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24 C 2 Z 1.144951 0.000000 0.000000 -1.407754 -0.819471
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25 C 2 XX 0.011059 0.000000 0.000000 0.010397 -0.117534
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26 C 2 YY -0.066769 0.000000 0.000000 0.096297 -0.036217
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27 C 2 ZZ 0.055710 0.000000 0.000000 -0.106695 0.153751
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28 C 2 XY 0.000000 -0.210206 0.208864 0.000000 0.000000
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29 C 2 XZ 0.000000 -0.248308 -0.176576 0.000000 0.000000
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31 C 3 S 0.337914 0.000000 0.000000 0.367269 -0.182195
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32 C 3 S 0.760749 0.000000 0.000000 0.820843 -0.388464
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33 C 3 S -3.330320 0.000000 0.000000 -2.969971 -0.281913
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34 C 3 X 0.000000 -0.009979 0.107160 0.000000 0.000000
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35 C 3 Y -0.163553 0.000000 0.000000 0.022293 -0.244323
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36 C 3 Z 0.116741 0.000000 0.000000 0.037683 -0.092224
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37 C 3 X 0.000000 0.176082 -0.260614 0.000000 0.000000
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38 C 3 Y 0.522343 0.000000 0.000000 0.660650 1.945764
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39 C 3 Z -1.144951 0.000000 0.000000 -1.407754 0.819471
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40 C 3 XX -0.011059 0.000000 0.000000 0.010397 0.117534
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41 C 3 YY 0.066769 0.000000 0.000000 0.096297 0.036217
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42 C 3 ZZ -0.055710 0.000000 0.000000 -0.106695 -0.153751
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43 C 3 XY 0.000000 -0.210206 -0.208864 0.000000 0.000000
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44 C 3 XZ 0.000000 0.248308 -0.176576 0.000000 0.000000
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45 C 3 YZ -0.066753 0.000000 0.000000 -0.049459 0.072261
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46 C 4 S -0.266884 0.000000 0.000000 -0.283691 0.091221
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47 C 4 S -0.574624 0.000000 0.000000 -0.614193 0.196457
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48 C 4 S 1.325656 0.000000 0.000000 3.217065 0.588424
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49 C 4 X 0.000000 0.022531 0.197597 0.000000 0.000000
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50 C 4 Y 0.254280 0.000000 0.000000 -0.182603 -0.088296
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51 C 4 Z -0.339783 0.000000 0.000000 0.014905 -0.142565
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52 C 4 X 0.000000 0.199461 -0.099485 0.000000 0.000000
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53 C 4 Y -2.063050 0.000000 0.000000 1.439443 0.221425
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54 C 4 Z 2.490127 0.000000 0.000000 -0.413787 1.273855
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55 C 4 XX 0.063671 0.000000 0.000000 -0.013220 -0.073521
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56 C 4 YY 0.158078 0.000000 0.000000 -0.100102 -0.017908
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57 C 4 ZZ -0.221749 0.000000 0.000000 0.113322 0.091429
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58 C 4 XY 0.000000 -0.041368 0.128089 0.000000 0.000000
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59 C 4 XZ 0.000000 0.064123 0.349996 0.000000 0.000000
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60 C 4 YZ 0.063291 0.000000 0.000000 -0.149842 -0.087331
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61 C 5 S 0.266884 0.000000 0.000000 -0.283691 -0.091221
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62 C 5 S 0.574624 0.000000 0.000000 -0.614193 -0.196457
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63 C 5 S -1.325656 0.000000 0.000000 3.217065 -0.588424
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64 C 5 X 0.000000 -0.022531 0.197597 0.000000 0.000000
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65 C 5 Y 0.254280 0.000000 0.000000 0.182603 -0.088296
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66 C 5 Z 0.339783 0.000000 0.000000 0.014905 0.142565
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67 C 5 X 0.000000 -0.199461 -0.099485 0.000000 0.000000
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68 C 5 Y -2.063050 0.000000 0.000000 -1.439443 0.221425
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69 C 5 Z -2.490127 0.000000 0.000000 -0.413787 -1.273855
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70 C 5 XX -0.063671 0.000000 0.000000 -0.013220 0.073521
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71 C 5 YY -0.158078 0.000000 0.000000 -0.100102 0.017908
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72 C 5 ZZ 0.221749 0.000000 0.000000 0.113322 -0.091429
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73 C 5 XY 0.000000 -0.041368 -0.128089 0.000000 0.000000
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74 C 5 XZ 0.000000 -0.064123 0.349996 0.000000 0.000000
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75 C 5 YZ 0.063291 0.000000 0.000000 0.149842 -0.087331
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76 H 6 S 0.000000 0.000000 -0.243368 0.222370 0.000000
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77 H 6 S 0.000000 0.000000 -0.451167 0.438950 0.000000
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78 H 6 X 0.000000 0.000000 0.072167 -0.047907 0.000000
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79 H 6 Y 0.012286 0.236188 0.000000 0.000000 -0.091387
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80 H 6 Z 0.000000 0.000000 0.046209 -0.009904 0.000000
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81 H 7 S 0.000000 0.000000 0.243368 0.222370 0.000000
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82 H 7 S 0.000000 0.000000 0.451167 0.438950 0.000000
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83 H 7 X 0.000000 0.000000 0.072167 0.047907 0.000000
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84 H 7 Y 0.012286 -0.236188 0.000000 0.000000 -0.091387
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85 H 7 Z 0.000000 0.000000 -0.046209 -0.009904 0.000000
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86 H 8 S -0.152292 0.000000 0.000000 0.357071 -0.667356
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87 H 8 S -0.510636 0.000000 0.000000 0.447182 -0.793157
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88 H 8 X 0.000000 -0.124878 0.103492 0.000000 0.000000
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89 H 8 Y 0.103533 0.000000 0.000000 -0.060456 -0.060811
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90 H 8 Z -0.057660 0.000000 0.000000 -0.026012 -0.009638
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91 H 9 S 0.152292 0.000000 0.000000 0.357071 0.667356
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92 H 9 S 0.510636 0.000000 0.000000 0.447182 0.793157
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93 H 9 X 0.000000 0.124878 0.103492 0.000000 0.000000
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94 H 9 Y 0.103533 0.000000 0.000000 0.060456 -0.060811
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95 H 9 Z 0.057660 0.000000 0.000000 -0.026012 0.009638
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96 H 10 S -0.234294 0.000000 0.000000 -0.397391 -0.432742
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97 H 10 S -0.627725 0.000000 0.000000 -0.490020 -0.483528
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98 H 10 X 0.000000 0.080207 0.195169 0.000000 0.000000
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99 H 10 Y 0.044590 0.000000 0.000000 0.071248 -0.089079
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100 H 10 Z 0.051590 0.000000 0.000000 0.027781 0.034325
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101 H 11 S 0.234294 0.000000 0.000000 -0.397391 0.432742
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102 H 11 S 0.627725 0.000000 0.000000 -0.490020 0.483528
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103 H 11 X 0.000000 -0.080207 0.195169 0.000000 0.000000
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104 H 11 Y 0.044590 0.000000 0.000000 -0.071248 -0.089079
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105 H 11 Z -0.051590 0.000000 0.000000 0.027781 -0.034325
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|
|
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56 57 58 59 60
|
|
1.2478 1.2811 1.3140 1.3377 1.4599
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A A A A A
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2 C 1 S 0.000000 0.000000 0.000000 -0.419178 -0.631210
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3 C 1 S 0.000000 0.000000 0.000000 -2.353647 1.252910
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4 C 1 X 0.063394 0.000000 0.000000 0.000000 0.000000
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5 C 1 Y 0.000000 -0.181606 0.000000 0.000000 0.000000
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6 C 1 Z 0.000000 0.000000 0.000000 -0.269885 0.013844
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7 C 1 X -0.417659 0.000000 0.000000 0.000000 0.000000
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8 C 1 Y 0.000000 0.028979 0.000000 0.000000 0.000000
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9 C 1 Z 0.000000 0.000000 0.000000 -1.474472 -1.023724
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10 C 1 XX 0.000000 0.000000 0.000000 0.149588 0.210092
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11 C 1 YY 0.000000 0.000000 0.000000 -0.153497 0.322705
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12 C 1 ZZ 0.000000 0.000000 0.000000 0.003910 -0.532797
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13 C 1 XY 0.000000 0.000000 0.026554 0.000000 0.000000
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14 C 1 XZ -0.069917 0.000000 0.000000 0.000000 0.000000
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15 C 1 YZ 0.000000 0.067724 0.000000 0.000000 0.000000
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16 C 2 S 0.000000 0.235553 0.000000 -0.274251 0.072231
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17 C 2 S 0.000000 0.529859 0.000000 -0.542635 0.141778
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18 C 2 S 0.000000 -1.249709 0.000000 3.581060 -0.163777
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19 C 2 X 0.113655 0.000000 0.160244 0.000000 0.000000
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20 C 2 Y 0.000000 -0.014117 0.000000 0.086867 -0.118068
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21 C 2 Z 0.000000 0.239195 0.000000 -0.027548 0.048844
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22 C 2 X 0.041206 0.000000 -0.201118 0.000000 0.000000
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23 C 2 Y 0.000000 -1.223434 0.000000 -2.892547 -0.967779
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24 C 2 Z 0.000000 -0.671916 0.000000 0.808302 0.667321
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25 C 2 XX 0.000000 0.003901 0.000000 -0.051743 0.124301
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26 C 2 YY 0.000000 0.156395 0.000000 0.111814 -0.193497
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27 C 2 ZZ 0.000000 -0.160296 0.000000 -0.060071 0.069196
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28 C 2 XY 0.053919 0.000000 0.272416 0.000000 0.000000
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29 C 2 XZ -0.216354 0.000000 -0.223881 0.000000 0.000000
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30 C 2 YZ 0.000000 0.045091 0.000000 -0.182268 0.032977
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31 C 3 S 0.000000 -0.235553 0.000000 -0.274251 0.072231
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32 C 3 S 0.000000 -0.529859 0.000000 -0.542635 0.141778
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33 C 3 S 0.000000 1.249709 0.000000 3.581060 -0.163777
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34 C 3 X 0.113655 0.000000 -0.160244 0.000000 0.000000
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35 C 3 Y 0.000000 -0.014117 0.000000 -0.086867 0.118068
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36 C 3 Z 0.000000 -0.239195 0.000000 -0.027548 0.048844
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37 C 3 X 0.041206 0.000000 0.201118 0.000000 0.000000
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38 C 3 Y 0.000000 -1.223434 0.000000 2.892547 0.967779
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39 C 3 Z 0.000000 0.671916 0.000000 0.808302 0.667321
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40 C 3 XX 0.000000 -0.003901 0.000000 -0.051743 0.124301
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41 C 3 YY 0.000000 -0.156395 0.000000 0.111814 -0.193497
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42 C 3 ZZ 0.000000 0.160296 0.000000 -0.060071 0.069196
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43 C 3 XY -0.053919 0.000000 0.272416 0.000000 0.000000
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44 C 3 XZ -0.216354 0.000000 0.223881 0.000000 0.000000
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45 C 3 YZ 0.000000 0.045091 0.000000 0.182268 -0.032977
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46 C 4 S 0.000000 -0.335716 0.000000 0.211390 0.003541
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47 C 4 S 0.000000 -0.769955 0.000000 0.435629 -0.022948
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48 C 4 S 0.000000 1.486709 0.000000 -1.836040 -0.508681
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49 C 4 X -0.069747 0.000000 0.152421 0.000000 0.000000
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50 C 4 Y 0.000000 0.074884 0.000000 -0.193226 -0.163409
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51 C 4 Z 0.000000 0.111415 0.000000 0.017316 0.030315
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52 C 4 X 0.055120 0.000000 -0.173418 0.000000 0.000000
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53 C 4 Y 0.000000 1.382982 0.000000 1.237167 0.223838
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54 C 4 Z 0.000000 0.875830 0.000000 2.132090 0.171439
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55 C 4 XX 0.000000 0.007107 0.000000 -0.117353 0.164709
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56 C 4 YY 0.000000 0.014699 0.000000 0.236819 -0.067191
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57 C 4 ZZ 0.000000 -0.021806 0.000000 -0.119466 -0.097518
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58 C 4 XY -0.466484 0.000000 0.050890 0.000000 0.000000
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59 C 4 XZ 0.090538 0.000000 0.273205 0.000000 0.000000
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60 C 4 YZ 0.000000 -0.168675 0.000000 -0.032682 -0.192633
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61 C 5 S 0.000000 0.335716 0.000000 0.211390 0.003541
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62 C 5 S 0.000000 0.769955 0.000000 0.435629 -0.022948
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63 C 5 S 0.000000 -1.486709 0.000000 -1.836040 -0.508681
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64 C 5 X -0.069747 0.000000 -0.152421 0.000000 0.000000
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65 C 5 Y 0.000000 0.074884 0.000000 0.193226 0.163409
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66 C 5 Z 0.000000 -0.111415 0.000000 0.017316 0.030315
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67 C 5 X 0.055120 0.000000 0.173418 0.000000 0.000000
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68 C 5 Y 0.000000 1.382982 0.000000 -1.237167 -0.223838
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69 C 5 Z 0.000000 -0.875830 0.000000 2.132090 0.171439
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70 C 5 XX 0.000000 -0.007107 0.000000 -0.117353 0.164709
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71 C 5 YY 0.000000 -0.014699 0.000000 0.236819 -0.067191
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72 C 5 ZZ 0.000000 0.021806 0.000000 -0.119466 -0.097518
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73 C 5 XY 0.466484 0.000000 0.050890 0.000000 0.000000
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74 C 5 XZ 0.090538 0.000000 -0.273205 0.000000 0.000000
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75 C 5 YZ 0.000000 -0.168675 0.000000 0.032682 0.192633
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76 H 6 S 0.072702 0.000000 0.000000 -0.199078 -0.335760
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77 H 6 S 0.134903 0.000000 0.000000 -0.250026 -0.364490
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78 H 6 X -0.032607 0.000000 0.000000 -0.044619 0.089058
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79 H 6 Y 0.000000 0.012593 -0.019123 0.000000 0.000000
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80 H 6 Z -0.034546 0.000000 0.000000 0.029428 0.086691
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81 H 7 S -0.072702 0.000000 0.000000 -0.199078 -0.335760
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82 H 7 S -0.134903 0.000000 0.000000 -0.250026 -0.364490
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83 H 7 X -0.032607 0.000000 0.000000 0.044619 -0.089058
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84 H 7 Y 0.000000 0.012593 0.019123 0.000000 0.000000
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85 H 7 Z 0.034546 0.000000 0.000000 0.029428 0.086691
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86 H 8 S 0.000000 0.459836 0.000000 0.350024 0.685575
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87 H 8 S 0.000000 0.493290 0.000000 0.770248 0.337899
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88 H 8 X 0.159739 0.000000 0.258724 0.000000 0.000000
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89 H 8 Y 0.000000 0.024052 0.000000 0.083846 0.156241
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90 H 8 Z 0.000000 -0.031219 0.000000 -0.109918 0.081098
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91 H 9 S 0.000000 -0.459836 0.000000 0.350024 0.685575
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92 H 9 S 0.000000 -0.493290 0.000000 0.770248 0.337899
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93 H 9 X 0.159739 0.000000 -0.258724 0.000000 0.000000
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94 H 9 Y 0.000000 0.024052 0.000000 -0.083846 -0.156241
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95 H 9 Z 0.000000 0.031219 0.000000 -0.109918 0.081098
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97 H 10 S 0.000000 -0.756599 0.000000 -0.727015 -0.144260
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98 H 10 X -0.144645 0.000000 0.225101 0.000000 0.000000
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99 H 10 Y 0.000000 -0.044208 0.000000 -0.008649 0.018455
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104 H 11 Y 0.000000 -0.044208 0.000000 0.008649 -0.018455
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105 H 11 Z 0.000000 0.027512 0.000000 -0.138690 0.041687
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|
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61 62 63 64 65
|
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1.5063 1.5272 1.6192 1.6212 1.7511
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A A A A A
|
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2 C 1 S 0.000000 -1.613101 0.000000 0.000000 -0.331094
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3 C 1 S 0.000000 6.372477 0.000000 0.000000 0.604939
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4 C 1 X 0.000000 0.000000 0.054084 0.000000 0.000000
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5 C 1 Y 0.324964 0.000000 0.000000 0.000000 0.000000
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6 C 1 Z 0.000000 -0.147024 0.000000 0.000000 -0.183840
|
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7 C 1 X 0.000000 0.000000 0.914491 0.000000 0.000000
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8 C 1 Y 0.975097 0.000000 0.000000 0.000000 0.000000
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9 C 1 Z 0.000000 1.694871 0.000000 0.000000 0.649275
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10 C 1 XX 0.000000 -0.223191 0.000000 0.000000 -0.108894
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11 C 1 YY 0.000000 0.153852 0.000000 0.000000 -0.025134
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12 C 1 ZZ 0.000000 0.069339 0.000000 0.000000 0.134028
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13 C 1 XY 0.000000 0.000000 0.000000 -0.236938 0.000000
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14 C 1 XZ 0.000000 0.000000 -0.041937 0.000000 0.000000
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15 C 1 YZ 0.241538 0.000000 0.000000 0.000000 0.000000
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16 C 2 S 0.332168 0.196690 0.000000 0.000000 0.016040
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17 C 2 S 0.615955 0.369483 0.000000 0.000000 0.040033
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18 C 2 S -6.930077 -3.953292 0.000000 0.000000 -0.231482
|
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19 C 2 X 0.000000 0.000000 0.002302 0.000872 0.000000
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20 C 2 Y -0.011732 0.198972 0.000000 0.000000 -0.020131
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21 C 2 Z -0.207846 0.092725 0.000000 0.000000 0.043199
|
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22 C 2 X 0.000000 0.000000 -0.629011 0.383090 0.000000
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23 C 2 Y 3.517709 1.655110 0.000000 0.000000 0.510316
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24 C 2 Z -1.784670 -0.149875 0.000000 0.000000 -0.146900
|
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25 C 2 XX 0.083861 -0.199651 0.000000 0.000000 -0.017138
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26 C 2 YY 0.001912 0.116570 0.000000 0.000000 -0.037713
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27 C 2 ZZ -0.085774 0.083081 0.000000 0.000000 0.054851
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28 C 2 XY 0.000000 0.000000 0.411227 -0.349704 0.000000
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29 C 2 XZ 0.000000 0.000000 0.173260 -0.230704 0.000000
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30 C 2 YZ 0.274456 -0.075620 0.000000 0.000000 0.221259
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31 C 3 S -0.332168 0.196690 0.000000 0.000000 0.016040
|
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32 C 3 S -0.615955 0.369483 0.000000 0.000000 0.040033
|
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33 C 3 S 6.930077 -3.953292 0.000000 0.000000 -0.231482
|
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34 C 3 X 0.000000 0.000000 0.002302 -0.000872 0.000000
|
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35 C 3 Y -0.011732 -0.198972 0.000000 0.000000 0.020131
|
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36 C 3 Z 0.207846 0.092725 0.000000 0.000000 0.043199
|
|
37 C 3 X 0.000000 0.000000 -0.629011 -0.383090 0.000000
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38 C 3 Y 3.517709 -1.655110 0.000000 0.000000 -0.510316
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71 72 73 74 75
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1.9240 1.9474 1.9592 2.0011 2.0286
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81 82 83 84 85
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2.1319 2.1832 2.1985 2.3023 2.3025
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33 C 3 S -0.951341 -2.104368 1.057714 -3.543824 4.712581
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86 87 88 89 90
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2.3764 2.4245 2.4668 2.5044 2.5554
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2.6132 2.7612 2.7728 2.8035 2.8901
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96 97 98 99 100
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2.9134 2.9412 2.9751 3.3062 3.6234
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33 C 3 S 0.000000 1.060701 -1.531209 1.440855 2.078469
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|
41 C 3 YY 0.000000 0.647719 -0.320563 1.146374 0.846410
|
|
42 C 3 ZZ 0.000000 -0.236401 0.253041 -0.721667 -0.457334
|
|
43 C 3 XY -0.371319 0.000000 0.000000 0.000000 0.000000
|
|
44 C 3 XZ -0.127282 0.000000 0.000000 0.000000 0.000000
|
|
45 C 3 YZ 0.000000 0.382826 0.762821 0.733700 0.799869
|
|
46 C 4 S 0.000000 -0.030817 0.045771 -0.013104 0.009697
|
|
47 C 4 S 0.000000 -0.116751 0.047883 -0.102187 0.152828
|
|
48 C 4 S 0.000000 -0.576806 -1.401752 -1.081568 3.168968
|
|
49 C 4 X 0.042024 0.000000 0.000000 0.000000 0.000000
|
|
50 C 4 Y 0.000000 -0.386502 0.455103 -0.005268 0.274739
|
|
51 C 4 Z 0.000000 -0.383878 -0.433430 -0.342573 0.306751
|
|
52 C 4 X 0.025375 0.000000 0.000000 0.000000 0.000000
|
|
53 C 4 Y 0.000000 0.072470 -0.374522 -0.160551 -0.430730
|
|
54 C 4 Z 0.000000 -0.282532 1.051042 0.132322 -0.570879
|
|
55 C 4 XX 0.000000 0.246034 0.074120 0.330742 -0.575117
|
|
56 C 4 YY 0.000000 0.067208 -1.007813 0.250531 -0.229467
|
|
57 C 4 ZZ 0.000000 -0.313241 0.933693 -0.581273 0.804584
|
|
58 C 4 XY -0.033242 0.000000 0.000000 0.000000 0.000000
|
|
59 C 4 XZ -0.163819 0.000000 0.000000 0.000000 0.000000
|
|
60 C 4 YZ 0.000000 -0.312143 -0.461998 -0.597932 1.568848
|
|
61 C 5 S 0.000000 0.030817 -0.045771 -0.013104 -0.009697
|
|
62 C 5 S 0.000000 0.116751 -0.047883 -0.102187 -0.152828
|
|
63 C 5 S 0.000000 0.576806 1.401752 -1.081568 -3.168968
|
|
64 C 5 X 0.042024 0.000000 0.000000 0.000000 0.000000
|
|
65 C 5 Y 0.000000 -0.386502 0.455103 0.005268 0.274739
|
|
66 C 5 Z 0.000000 0.383878 0.433430 -0.342573 -0.306751
|
|
67 C 5 X 0.025375 0.000000 0.000000 0.000000 0.000000
|
|
68 C 5 Y 0.000000 0.072470 -0.374522 0.160551 -0.430730
|
|
69 C 5 Z 0.000000 0.282532 -1.051042 0.132322 0.570879
|
|
70 C 5 XX 0.000000 -0.246034 -0.074120 0.330742 0.575117
|
|
71 C 5 YY 0.000000 -0.067208 1.007813 0.250531 0.229467
|
|
72 C 5 ZZ 0.000000 0.313241 -0.933693 -0.581273 -0.804584
|
|
73 C 5 XY 0.033242 0.000000 0.000000 0.000000 0.000000
|
|
74 C 5 XZ -0.163819 0.000000 0.000000 0.000000 0.000000
|
|
75 C 5 YZ 0.000000 -0.312143 -0.461998 0.597932 1.568848
|
|
76 H 6 S 1.392224 0.000000 0.000000 0.186188 0.000000
|
|
77 H 6 S 0.575206 0.000000 0.000000 0.027025 0.000000
|
|
78 H 6 X -0.888237 0.000000 0.000000 -0.245389 0.000000
|
|
79 H 6 Y 0.000000 0.029691 -0.137774 0.000000 0.079075
|
|
80 H 6 Z 0.626054 0.000000 0.000000 -0.140129 0.000000
|
|
81 H 7 S -1.392224 0.000000 0.000000 0.186188 0.000000
|
|
82 H 7 S -0.575206 0.000000 0.000000 0.027025 0.000000
|
|
83 H 7 X -0.888237 0.000000 0.000000 0.245389 0.000000
|
|
84 H 7 Y 0.000000 0.029691 -0.137774 0.000000 0.079075
|
|
85 H 7 Z -0.626054 0.000000 0.000000 -0.140129 0.000000
|
|
86 H 8 S 0.000000 1.073536 0.049522 -1.273032 0.946076
|
|
87 H 8 S 0.000000 0.389988 0.098708 -0.241582 0.033770
|
|
88 H 8 X -0.225788 0.000000 0.000000 0.000000 0.000000
|
|
89 H 8 Y 0.000000 -0.908343 -0.162154 0.797815 -0.609616
|
|
90 H 8 Z 0.000000 0.289820 -0.396106 -0.296846 0.052582
|
|
91 H 9 S 0.000000 -1.073536 -0.049522 -1.273032 -0.946076
|
|
92 H 9 S 0.000000 -0.389988 -0.098708 -0.241582 -0.033770
|
|
93 H 9 X -0.225788 0.000000 0.000000 0.000000 0.000000
|
|
94 H 9 Y 0.000000 -0.908343 -0.162154 -0.797815 -0.609616
|
|
95 H 9 Z 0.000000 -0.289820 0.396106 -0.296846 -0.052582
|
|
96 H 10 S 0.000000 0.658458 0.096850 0.770369 -1.503959
|
|
97 H 10 S 0.000000 0.254073 -0.105676 0.136011 -0.068893
|
|
98 H 10 X 0.059476 0.000000 0.000000 0.000000 0.000000
|
|
99 H 10 Y 0.000000 -0.364658 0.449266 -0.426137 0.532427
|
|
100 H 10 Z 0.000000 -0.471694 -0.468557 -0.336000 0.785344
|
|
101 H 11 S 0.000000 -0.658458 -0.096850 0.770369 1.503959
|
|
102 H 11 S 0.000000 -0.254073 0.105676 0.136011 0.068893
|
|
103 H 11 X 0.059476 0.000000 0.000000 0.000000 0.000000
|
|
104 H 11 Y 0.000000 -0.364658 0.449266 0.426137 0.532427
|
|
105 H 11 Z 0.000000 0.471694 0.468557 -0.336000 -0.785344
|
|
...... END OF RHF CALCULATION ......
|
|
STEP CPU TIME = 1.77 TOTAL CPU TIME = 3.9 ( 0.1 MIN)
|
|
TOTAL WALL CLOCK TIME= 4.2 SECONDS, CPU UTILIZATION IS 94.47%
|
|
|
|
----------------------------------------------------------------
|
|
PROPERTY VALUES FOR THE RHF SELF-CONSISTENT FIELD WAVEFUNCTION
|
|
----------------------------------------------------------------
|
|
|
|
---------------------------------------
|
|
MULLIKEN AND LOWDIN POPULATION ANALYSES
|
|
---------------------------------------
|
|
|
|
----- POPULATIONS IN EACH AO -----
|
|
MULLIKEN LOWDIN
|
|
1 C 1 S 2.00532 1.87264
|
|
2 C 1 S 0.65506 0.46091
|
|
3 C 1 S 0.32664 0.26958
|
|
4 C 1 X 0.67665 0.60364
|
|
5 C 1 Y 0.67496 0.60044
|
|
6 C 1 Z 0.70253 0.62110
|
|
7 C 1 X 0.30459 0.42819
|
|
8 C 1 Y 0.24716 0.33118
|
|
9 C 1 Z 0.27655 0.34875
|
|
10 C 1 XX 0.00807 0.14365
|
|
11 C 1 YY 0.01947 0.15316
|
|
12 C 1 ZZ 0.01243 0.14072
|
|
13 C 1 XY 0.01896 0.02879
|
|
14 C 1 XZ 0.02427 0.05334
|
|
15 C 1 YZ 0.00000 0.04944
|
|
16 C 2 S 2.00427 1.87012
|
|
17 C 2 S 0.65792 0.48092
|
|
18 C 2 S 0.51015 0.27635
|
|
19 C 2 X 0.53340 0.48879
|
|
20 C 2 Y 0.70906 0.62484
|
|
21 C 2 Z 0.74310 0.66391
|
|
22 C 2 X 0.45780 0.46180
|
|
23 C 2 Y 0.21801 0.34901
|
|
24 C 2 Z 0.19135 0.30858
|
|
25 C 2 XX 0.01881 0.08805
|
|
26 C 2 YY 0.01042 0.18968
|
|
27 C 2 ZZ 0.00470 0.18282
|
|
28 C 2 XY 0.01719 0.00883
|
|
29 C 2 XZ 0.02823 0.03332
|
|
30 C 2 YZ 0.00000 0.06815
|
|
31 C 3 S 2.00427 1.87012
|
|
32 C 3 S 0.65792 0.48092
|
|
33 C 3 S 0.51015 0.27635
|
|
34 C 3 X 0.53340 0.48879
|
|
35 C 3 Y 0.70906 0.62484
|
|
36 C 3 Z 0.74310 0.66391
|
|
37 C 3 X 0.45780 0.46180
|
|
38 C 3 Y 0.21801 0.34901
|
|
39 C 3 Z 0.19135 0.30858
|
|
40 C 3 XX 0.01881 0.08805
|
|
41 C 3 YY 0.01042 0.18968
|
|
42 C 3 ZZ 0.00470 0.18282
|
|
43 C 3 XY 0.01719 0.00883
|
|
44 C 3 XZ 0.02823 0.03332
|
|
45 C 3 YZ 0.00000 0.06815
|
|
46 C 4 S 2.00420 1.86891
|
|
47 C 4 S 0.66108 0.48151
|
|
48 C 4 S 0.46850 0.27470
|
|
49 C 4 X 0.53428 0.48246
|
|
50 C 4 Y 0.71150 0.63036
|
|
51 C 4 Z 0.74920 0.66181
|
|
52 C 4 X 0.44597 0.46348
|
|
53 C 4 Y 0.19595 0.31977
|
|
54 C 4 Z 0.16439 0.33356
|
|
55 C 4 XX 0.02077 0.08771
|
|
56 C 4 YY 0.01130 0.17947
|
|
57 C 4 ZZ 0.01012 0.19725
|
|
58 C 4 XY 0.01238 0.02449
|
|
59 C 4 XZ 0.02672 0.02173
|
|
60 C 4 YZ 0.00000 0.07116
|
|
61 C 5 S 2.00420 1.86891
|
|
62 C 5 S 0.66108 0.48151
|
|
63 C 5 S 0.46850 0.27470
|
|
64 C 5 X 0.53428 0.48246
|
|
65 C 5 Y 0.71150 0.63036
|
|
66 C 5 Z 0.74920 0.66181
|
|
67 C 5 X 0.44597 0.46348
|
|
68 C 5 Y 0.19595 0.31977
|
|
69 C 5 Z 0.16439 0.33356
|
|
70 C 5 XX 0.02077 0.08771
|
|
71 C 5 YY 0.01130 0.17947
|
|
72 C 5 ZZ 0.01012 0.19725
|
|
73 C 5 XY 0.01238 0.02449
|
|
74 C 5 XZ 0.02672 0.02173
|
|
75 C 5 YZ 0.00000 0.07116
|
|
76 H 6 S 0.74681 0.59718
|
|
77 H 6 S 0.16243 0.24282
|
|
78 H 6 X 0.01610 0.03081
|
|
79 H 6 Y 0.00428 0.01648
|
|
80 H 6 Z 0.01057 0.02371
|
|
81 H 7 S 0.74681 0.59718
|
|
82 H 7 S 0.16243 0.24282
|
|
83 H 7 X 0.01610 0.03081
|
|
84 H 7 Y 0.00428 0.01648
|
|
85 H 7 Z 0.01057 0.02371
|
|
86 H 8 S 0.75738 0.59710
|
|
87 H 8 S 0.18993 0.25083
|
|
88 H 8 X 0.00610 0.01966
|
|
89 H 8 Y 0.02077 0.03950
|
|
90 H 8 Z 0.00574 0.01721
|
|
91 H 9 S 0.75738 0.59710
|
|
92 H 9 S 0.18993 0.25083
|
|
93 H 9 X 0.00610 0.01966
|
|
94 H 9 Y 0.02077 0.03950
|
|
95 H 9 Z 0.00574 0.01721
|
|
96 H 10 S 0.75984 0.59441
|
|
97 H 10 S 0.19060 0.25060
|
|
98 H 10 X 0.00591 0.01803
|
|
99 H 10 Y 0.01010 0.02398
|
|
100 H 10 Z 0.01636 0.03135
|
|
101 H 11 S 0.75984 0.59441
|
|
102 H 11 S 0.19060 0.25060
|
|
103 H 11 X 0.00591 0.01803
|
|
104 H 11 Y 0.01010 0.02398
|
|
105 H 11 Z 0.01636 0.03135
|
|
|
|
----- MULLIKEN ATOMIC OVERLAP POPULATIONS -----
|
|
(OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2)
|
|
|
|
1 2 3 4 5
|
|
|
|
1 4.5705314
|
|
2 0.4217171 4.8741645
|
|
3 0.4217171 -0.1166534 4.8741645
|
|
4 -0.0937936 0.6410975 -0.0721496 4.7521167
|
|
5 -0.0937936 -0.0721496 0.6410975 0.4193778 4.7521167
|
|
6 0.3877933 -0.0211592 -0.0211592 0.0005619 0.0005619
|
|
7 0.3877933 -0.0211592 -0.0211592 0.0005619 0.0005619
|
|
8 -0.0308851 0.4233843 0.0037370 -0.0260481 0.0049321
|
|
9 -0.0308851 0.0037370 0.4233843 0.0049321 -0.0260481
|
|
10 0.0062395 -0.0336929 0.0051159 0.4282261 -0.0385285
|
|
11 0.0062395 0.0051159 -0.0336929 -0.0385285 0.4282261
|
|
|
|
6 7 8 9 10
|
|
|
|
6 0.6200276
|
|
7 -0.0255014 0.6200276
|
|
8 -0.0002707 -0.0002707 0.6105430
|
|
9 -0.0002707 -0.0002707 -0.0001006 0.6105430
|
|
10 -0.0001971 -0.0001971 -0.0049540 -0.0001532 0.6240440
|
|
11 -0.0001971 -0.0001971 -0.0001532 -0.0049540 -0.0030992
|
|
|
|
11
|
|
|
|
11 0.6240440
|
|
|
|
TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS
|
|
ATOM MULL.POP. CHARGE LOW.POP. CHARGE
|
|
1 C 5.952674 0.047326 6.105536 -0.105536
|
|
2 C 6.104402 -0.104402 6.095201 -0.095201
|
|
3 C 6.104402 -0.104402 6.095201 -0.095201
|
|
4 C 6.016354 -0.016354 6.098370 -0.098370
|
|
5 C 6.016354 -0.016354 6.098370 -0.098370
|
|
6 H 0.940189 0.059811 0.910990 0.089010
|
|
7 H 0.940189 0.059811 0.910990 0.089010
|
|
8 H 0.979914 0.020086 0.924294 0.075706
|
|
9 H 0.979914 0.020086 0.924294 0.075706
|
|
10 H 0.982804 0.017196 0.918378 0.081622
|
|
11 H 0.982804 0.017196 0.918378 0.081622
|
|
|
|
MULLIKEN SPHERICAL HARMONIC POPULATIONS
|
|
ATOM S P D F G H I TOTAL
|
|
1 C 2.99 2.88 0.08 0.00 0.00 0.00 0.00 5.95
|
|
2 C 3.17 2.85 0.08 0.00 0.00 0.00 0.00 6.10
|
|
3 C 3.17 2.85 0.08 0.00 0.00 0.00 0.00 6.10
|
|
4 C 3.13 2.80 0.08 0.00 0.00 0.00 0.00 6.02
|
|
5 C 3.13 2.80 0.08 0.00 0.00 0.00 0.00 6.02
|
|
6 H 0.91 0.03 0.00 0.00 0.00 0.00 0.00 0.94
|
|
7 H 0.91 0.03 0.00 0.00 0.00 0.00 0.00 0.94
|
|
8 H 0.95 0.03 0.00 0.00 0.00 0.00 0.00 0.98
|
|
9 H 0.95 0.03 0.00 0.00 0.00 0.00 0.00 0.98
|
|
10 H 0.95 0.03 0.00 0.00 0.00 0.00 0.00 0.98
|
|
11 H 0.95 0.03 0.00 0.00 0.00 0.00 0.00 0.98
|
|
|
|
-------------------------------
|
|
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 1.501 1.059 1 3 1.501 1.059 1 6 1.095 0.942
|
|
1 7 1.095 0.942 2 3 2.352 0.050 2 4 1.348 1.845
|
|
2 8 1.078 0.990 3 5 1.348 1.845 3 9 1.078 0.990
|
|
4 5 1.466 1.102 4 10 1.079 0.991 5 11 1.079 0.991
|
|
|
|
TOTAL BONDED FREE
|
|
ATOM VALENCE VALENCE VALENCE
|
|
1 C 3.953 3.953 -0.000
|
|
2 C 3.945 3.945 0.000
|
|
3 C 3.945 3.945 -0.000
|
|
4 C 3.920 3.920 -0.000
|
|
5 C 3.920 3.920 0.000
|
|
6 H 0.966 0.966 0.000
|
|
7 H 0.966 0.966 -0.000
|
|
8 H 0.999 0.999 0.000
|
|
9 H 0.999 0.999 -0.000
|
|
10 H 0.990 0.990 -0.000
|
|
11 H 0.990 0.990 -0.000
|
|
|
|
---------------------
|
|
ELECTROSTATIC MOMENTS
|
|
---------------------
|
|
|
|
POINT 1 X Y Z (BOHR) CHARGE
|
|
0.000000 0.000000 -0.000000 -0.00 (A.U.)
|
|
DX DY DZ /D/ (DEBYE)
|
|
0.000000 0.000000 -0.362318 0.362318
|
|
...... END OF PROPERTY EVALUATION ......
|
|
STEP CPU TIME = 0.02 TOTAL CPU TIME = 3.9 ( 0.1 MIN)
|
|
TOTAL WALL CLOCK TIME= 4.2 SECONDS, CPU UTILIZATION IS 94.05%
|
|
|
|
---------------------------
|
|
COUPLED CLUSTER CALCULATION
|
|
---------------------------
|
|
CCTYP =CR-CC(Q)
|
|
TOTAL NUMBER OF MOS = 100
|
|
NUMBER OF OCCUPIED MOS = 18
|
|
NUMBER OF FROZEN CORE MOS = 5
|
|
NUMBER OF FROZEN VIRTUAL MOS = 0
|
|
MAXIMUM CC ITERATIONS = 30
|
|
MAXIMUM DIIS ITERATIONS = 5
|
|
CONVERGENCE CRITERION FOR CC = 7
|
|
AMPLITUDE ACCURACY THRESHOLD = 0.0E+00
|
|
|
|
--------------------------------------------
|
|
PARTIAL TWO ELECTRON INTEGRAL TRANSFORMATION
|
|
--------------------------------------------
|
|
|
|
NUMBER OF CORE MOLECULAR ORBITALS = 5
|
|
NUMBER OF OCCUPIED MOLECULAR ORBITALS = 100
|
|
TOTAL NUMBER OF MOLECULAR ORBITALS = 100
|
|
TOTAL NUMBER OF ATOMIC ORBITALS = 105
|
|
THRESHOLD FOR KEEPING TRANSFORMED 2E- INTEGRALS = 1.000E-09
|
|
AO INTEGRALS WILL BE READ IN FROM DISK...
|
|
EVALUATING THE FROZEN CORE ENERGY...
|
|
----- FROZEN CORE ENERGY = -237.1730628926
|
|
|
|
PLAN A: REQUIREMENTS FOR FULLY IN-MEMORY TRANSFORMATION:
|
|
# OF WORDS AVAILABLE = 40000000
|
|
# OF WORDS NEEDED = 55626212
|
|
|
|
PLAN B: REQUIREMENTS FOR THE SEGMENTED TRANSFORMATION:
|
|
MINIMUM= 699662 WORDS FOR 1 MOLECULAR ORBITAL PER PASS
|
|
MAXIMUM= 55626212 WORDS FOR ALL MOLECULAR ORBITALS IN 1 PASS
|
|
( 584325 EXTRA WORDS INCLUDES 1 EXTRA ORBITAL/PASS)
|
|
THIS RUN USES= 28162937 WORDS,
|
|
DISTRIBUTING 2 PASSES EACH CONTAINING 48 ORBITALS OVER 1 PROCESSORS.
|
|
|
|
CHOOSING SEGMENTED PARTIAL TRANSFORMATION...
|
|
PASS # 1 TOOK 2.60 SECONDS.
|
|
PASS # 2 TOOK 3.45 SECONDS.
|
|
TOTAL NUMBER OF TRANSFORMED 2E- INTEGRALS KEPT = 2670199
|
|
... END OF INTEGRAL TRANSFORMATION ...
|
|
STEP CPU TIME = 6.20 TOTAL CPU TIME = 10.2 ( 0.2 MIN)
|
|
TOTAL WALL CLOCK TIME= 10.4 SECONDS, CPU UTILIZATION IS 97.22%
|
|
|
|
-----------------------
|
|
COUPLED-CLUSTER PROGRAM
|
|
-----------------------
|
|
|
|
-------------------------------------------------------
|
|
P.PIECUCH, S.A.KUCHARSKI, M.WLOCH, K.KOWALSKI, M.MUSIAL
|
|
-------------------------------------------------------
|
|
|
|
*****************************************************************
|
|
THE FOLLOWING PAPERS SHOULD BE CITED WHEN USING COUPLED-CLUSTER
|
|
OPTIONS:
|
|
|
|
CCTYP = LCCD, CCD, CCSD, CCSD(T)
|
|
P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL,
|
|
COMP. PHYS. COMMUN. 149, 71-96 (2002).
|
|
|
|
CCTYP = R-CC, CR-CC, CCSD(TQ), CR-CC(Q)
|
|
P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL,
|
|
COMP. PHYS. COMMUN. 149, 71-96 (2002);
|
|
K. KOWALSKI AND P. PIECUCH, J. CHEM. PHYS. 113, 18-35 (2000);
|
|
K. KOWALSKI AND P. PIECUCH, J. CHEM. PHYS. 113, 5644-5652 (2000).
|
|
|
|
CCTYP = EOM-CCSD, CR-EOM
|
|
P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL,
|
|
COMP. PHYS. COMMUN. 149, 71-96 (2002);
|
|
K. KOWALSKI AND P. PIECUCH, J. CHEM. PHYS. 120, 1715-1738 (2004);
|
|
M. WLOCH, J.R. GOUR, K. KOWALSKI, AND P. PIECUCH,
|
|
J. CHEM. PHYS. 122, 214107-1 - 214107-15 (2005).
|
|
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CCTYP = CR-CCL
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P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL,
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COMP. PHYS. COMMUN. 149, 71-96 (2002);
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P. PIECUCH AND M. WLOCH, J. CHEM. PHYS. 123,
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224105-1 - 224105-10 (2005).
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CCTYP = CR-EOML
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P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL,
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COMP. PHYS. COMMUN. 149, 71-96 (2002);
|
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P. PIECUCH, J. R. GOUR, AND M. WLOCH,
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INT. J. QUANTUM CHEM. 109, 3268-3304 (2009);
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K. KOWALSKI AND P. PIECUCH,
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J. CHEM. PHYS. 120, 1715-1738 (2004).
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IN ADDITION, THE USE OF CCPRP=.TRUE. IN $CCINP AND/OR THE USE
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OF CCPRPE=.TRUE. IN $EOMINP SHOULD REFERENCE
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M. WLOCH, J.R. GOUR, K. KOWALSKI, AND P. PIECUCH,
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J. CHEM. PHYS. 122, 214107-1 - 214107-15 (2005).
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*****************************************************************
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THE FOLLOWING CALCULATIONS WILL BE PERFORMED:
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CCSD
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CCSD[T]
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CCSD(T)
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R-CCSD[T]
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R-CCSD(T)
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CR-CCSD[T]
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CR-CCSD(T)
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THE FOLLOWING ENERGY WILL BE CONSIDERED THE HIGHEST LEVEL: CR-CC(Q)
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THE AVAILABLE REPLICATED MEMORY IS 40000000 WORDS.
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CONVERGENCE THRESHOLD: 1.0E-07
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MAXIMUM NUMBER OF ITERATIONS: 30
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MEMORY TO BE USED IN CC INTEGRAL SORTING IS 39728496 WORDS.
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THE MINIMUM MEMORY TO ACCOMPLISH SORTING IS 7749152 WORDS.
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2670199 NON-ZERO TRANSFORMED 2E- INTEGRALS WERE SORTED INTO FILE 72:
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1222 [IJ|KL] TYPE, 25945 [AJ|KL] TYPE,
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81496 [AB|IJ] TYPE, 148162 [IA|BJ] TYPE,
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933113 [AB|CI] TYPE, 1480261 [AB|CD] TYPE.
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TRANSFORMED INTEGRAL FILE 9 WAS READ 4 TIMES.
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....... DONE WITH CC INTEGRAL PREPARATION .......
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STEP CPU TIME = 1.59 TOTAL CPU TIME = 11.7 ( 0.2 MIN)
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TOTAL WALL CLOCK TIME= 12.1 SECONDS, CPU UTILIZATION IS 97.35%
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MEMORY REQUIRED FOR THE CCSD ITERATIONS IS 12483382 WORDS.
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ITER: 1 CCSD CORR. ENERGY: -0.6841928581 CONV.: 8.9376E-03
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ITER: 2 CCSD CORR. ENERGY: -0.6977182320 CONV.: -9.9486E-03
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ITER: 3 CCSD CORR. ENERGY: -0.7010104423 CONV.: -3.6158E-03
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ITER: 4 CCSD CORR. ENERGY: -0.7022502306 CONV.: -1.9196E-02
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ITER: 5 CCSD CORR. ENERGY: -0.7023106708 CONV.: -1.8954E-02
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ITER: 6 CCSD CORR. ENERGY: -0.7035998052 CONV.: -1.4197E-02
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ITER: 7 CCSD CORR. ENERGY: -0.7062981146 CONV.: -3.6580E-03
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ITER: 8 CCSD CORR. ENERGY: -0.7071143800 CONV.: -5.0153E-04
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ITER: 9 CCSD CORR. ENERGY: -0.7072305336 CONV.: -1.0397E-04
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ITER: 10 CCSD CORR. ENERGY: -0.7072361621 CONV.: -4.7551E-05
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ITER: 11 CCSD CORR. ENERGY: -0.7072361347 CONV.: -1.0257E-05
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ITER: 12 CCSD CORR. ENERGY: -0.7072373856 CONV.: 5.2510E-06
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ITER: 13 CCSD CORR. ENERGY: -0.7072374124 CONV.: -1.4933E-06
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ITER: 14 CCSD CORR. ENERGY: -0.7072375229 CONV.: -5.6572E-07
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ITER: 15 CCSD CORR. ENERGY: -0.7072375426 CONV.: -2.0602E-07
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ITER: 16 CCSD CORR. ENERGY: -0.7072375523 CONV.: -8.9154E-08
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ITER: 17 CCSD CORR. ENERGY: -0.7072375553 CONV.: -8.9154E-08
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|
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THE CCSD ITERATIONS HAVE CONVERGED
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MBPT(2) CORRELATION ENERGY: -0.6633747792
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CCSD CORRELATION ENERGY: -0.7072375553
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T1 DIAGNOSTIC = 0.01031809
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NORM OF THE T1 VECTOR= 0.05261216
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NORM OF THE T2 VECTOR= 0.49241772
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THE FIVE LARGEST T1 AMPLITUDES ARE:
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T1 AMPLITUDE IS -0.025235 FOR I= 18 -> A= 36
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T1 AMPLITUDE IS 0.015766 FOR I= 17 -> A= 34
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T1 AMPLITUDE IS -0.014180 FOR I= 18 -> A= 58
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T1 AMPLITUDE IS -0.012040 FOR I= 17 -> A= 53
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T1 AMPLITUDE IS -0.011365 FOR I= 17 -> A= 19
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THE FIVE LARGEST SPIN-UNIQUE T2 AMPLITUDES ARE:
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T2 AMPLITUDE IS -0.097474 FOR I,J= 18 18 -> A,B= 19 19
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T2 AMPLITUDE IS 0.062851 FOR I,J= 17 18 -> A,B= 19 23
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T2 AMPLITUDE IS -0.056108 FOR I,J= 18 18 -> A,B= 23 23
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T2 AMPLITUDE IS -0.054263 FOR I,J= 17 17 -> A,B= 19 19
|
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T2 AMPLITUDE IS -0.043875 FOR I,J= 17 17 -> A,B= 23 23
|
|
PRINTED T2(I-ALPHA,J-BETA -> A-ALPHA,B-BETA) VALUES
|
|
EQUAL T2(J-ALPHA,I-BETA -> B-ALPHA,A-BETA) AMPLITUDES.
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|
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....... DONE WITH CC AMPLITUDE ITERATIONS .......
|
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STEP CPU TIME = 42.53 TOTAL CPU TIME = 54.3 ( 0.9 MIN)
|
|
TOTAL WALL CLOCK TIME= 55.3 SECONDS, CPU UTILIZATION IS 98.21%
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|
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MEMORY REQUIRED FOR NONITERATIVE TRIPLES (T3WT2 ) IS 10725518 WORDS.
|
|
MEMORY REQUIRED FOR NONITERATIVE TRIPLES (INTQUA ) IS 8856574 WORDS.
|
|
MEMORY REQUIRED FOR NONITERATIVE TRIPLES (INTRIPL) IS 16024358 WORDS.
|
|
MEMORY REQUIRED FOR NONITERATIVE TRIPLES (INTRIP ) IS 9036728 WORDS.
|
|
THERE IS ENOUGH MEMORY TO RUN THE MORE EFFICIENT INTRIPL INSTEAD OF INTRIP.
|
|
MEMORY REQUIRED FOR NONITERATIVE TRIPLES (INTRIH ) IS 9216882 WORDS.
|
|
MEMORY USAGE BY WDEX: 8856574 NEEDED, 39999905 AVAILABLE
|
|
MEMORY USAGE BY INTQUAT2: 11129286 NEEDED, 39999905 AVAILABLE
|
|
MEMORY REQUIRED FOR NONITERATIVE TRIPLES (T3WT2N ) IS 10724452 WORDS.
|
|
MEMORY REQUIRED FOR NONITERATIVE TRIPLES (INTRIP ) IS 9035662 WORDS.
|
|
MEMORY REQUIRED FOR NONITERATIVE TRIPLES (INTRIH ) IS 9215816 WORDS.
|
|
MEMORY REQUIRED FOR NONITERATIVE TRIPLES (T3WT2N ) IS 10724452 WORDS.
|
|
MEMORY REQUIRED FOR NONITERATIVE TRIPLES (T3SQTOT) IS 2825146 WORDS.
|
|
MEMORY USAGE BY RANK1: 3960436 NEEDED, 39999905 AVAILABLE
|
|
MEMORY USAGE BY T2HPT2: 10227204 NEEDED, 39999905 AVAILABLE
|
|
MEMORY USAGE BY T2PPT2: 9090848 NEEDED, 39999905 AVAILABLE
|
|
MEMORY USAGE BY T2HHT3: 5770341 NEEDED, 39999905 AVAILABLE
|
|
MEMORY USAGE BY T2WWT3: 12129286 NEEDED, 39999905 AVAILABLE
|
|
MEMORY REQUIRED FOR COMPLETELY RENOR. QUADS.14772628 WORDS
|
|
|
|
SUMMARY OF RESULTS
|
|
|
|
REFERENCE ENERGY: -192.8083197854
|
|
MBPT(2) ENERGY: -193.4716945646 CORR.E= -0.6633747792
|
|
CCSD ENERGY: -193.5155573407 CORR.E= -0.7072375553
|
|
CCSD[T] ENERGY: -193.5445243262 CORR.E= -0.7362045408
|
|
CCSD(T) ENERGY: -193.5438903507 CORR.E= -0.7355705652
|
|
R-CCSD[T] ENERGY: -193.5378570028 CORR.E= -0.7295372174
|
|
R-CCSD(T) ENERGY: -193.5373549904 CORR.E= -0.7290352049
|
|
CR-CCSD[T] ENERGY: -193.5357596466 CORR.E= -0.7274398611
|
|
CR-CCSD(T) ENERGY: -193.5352812197 CORR.E= -0.7269614343
|
|
|
|
R-CCSD[T] DENOMINATOR 1.2989876419
|
|
R-CCSD(T) DENOMINATOR 1.2998194955
|
|
|
|
CCSD(TQ),B ENERGY: -193.5443570505 CORR.E= -0.7360372650
|
|
R1-CCSD(TQ),A ENERGY: -193.5371158817 CORR.E= -0.7287960963
|
|
R1-CCSD(TQ),B ENERGY: -193.5370960385 CORR.E= -0.7287762531
|
|
R2-CCSD(TQ),A ENERGY: -193.5373606574 CORR.E= -0.7290408720
|
|
R2-CCSD(TQ),B ENERGY: -193.5373095301 CORR.E= -0.7289897447
|
|
CR-CCSD(TQ),A ENERGY: -193.5373607357 CORR.E= -0.7290409503
|
|
CR-CCSD(TQ),B ENERGY: -193.5373354953 CORR.E= -0.7290157099
|
|
|
|
CCSD(TQ),A DENOMINATOR 1.3335118673
|
|
CCSD(TQ),B DENOMINATOR 1.3371147158
|
|
|
|
THE FOLLOWING METHOD AND ENERGY WILL BE CONSIDERED THE HIGHEST LEVEL RESULT:
|
|
COUPLED-CLUSTER ENERGY E( CR-CC(Q)) = -193.5373354953
|
|
|
|
..... DONE WITH CC NON-ITERATIVE TRIPLES CORRECTIONS .....
|
|
STEP CPU TIME = 947.64 TOTAL CPU TIME = 1001.9 ( 16.7 MIN)
|
|
TOTAL WALL CLOCK TIME= 1007.8 SECONDS, CPU UTILIZATION IS 99.42%
|
|
39728591 WORDS OF DYNAMIC MEMORY USED
|
|
EXECUTION OF GAMESS TERMINATED NORMALLY Mon Jul 26 16:12:15 2021
|
|
DDI: 263640 bytes (0.3 MB / 0 MWords) used by master data server.
|
|
|
|
----------------------------------------
|
|
CPU timing information for all processes
|
|
========================================
|
|
0: 957.672 + 44.241 = 1001.914
|
|
----------------------------------------
|
|
ddikick.x: exited gracefully.
|
|
----- accounting info -----
|
|
Files used on the master node compute-1-8.local were:
|
|
-rw-rw-r-- 1 scemama scemama 172142 Jul 26 15:55 /state/partition1/1174821/cyclopentadiene.dat
|
|
-rw-rw-r-- 1 scemama scemama 1103 Jul 26 15:55 /state/partition1/1174821/cyclopentadiene.F05
|
|
-rw-rw-r-- 1 scemama scemama 118810560 Jul 26 15:55 /state/partition1/1174821/cyclopentadiene.F08
|
|
-rw-rw-r-- 1 scemama scemama 32259352 Jul 26 15:55 /state/partition1/1174821/cyclopentadiene.F09
|
|
-rw-rw-r-- 1 scemama scemama 2290400 Jul 26 16:12 /state/partition1/1174821/cyclopentadiene.F10
|
|
-rw-rw-r-- 1 scemama scemama 459680 Jul 26 16:05 /state/partition1/1174821/cyclopentadiene.F41
|
|
-rw-rw-r-- 1 scemama scemama 53792 Jul 26 16:05 /state/partition1/1174821/cyclopentadiene.F42
|
|
-rw-rw-r-- 1 scemama scemama 3072706624 Jul 26 16:11 /state/partition1/1174821/cyclopentadiene.F43
|
|
-rw-rw-r-- 1 scemama scemama 189190400 Jul 26 16:05 /state/partition1/1174821/cyclopentadiene.F61
|
|
-rw-rw-r-- 1 scemama scemama 5051904 Jul 26 15:56 /state/partition1/1174821/cyclopentadiene.F70
|
|
-rw-rw-r-- 1 scemama scemama 90993760 Jul 26 15:56 /state/partition1/1174821/cyclopentadiene.F71
|
|
-rw-rw-r-- 1 scemama scemama 1023339008 Jul 26 15:55 /state/partition1/1174821/cyclopentadiene.F72
|
|
-rw-rw-r-- 1 scemama scemama 34112 Jul 26 15:56 /state/partition1/1174821/cyclopentadiene.F73
|
|
-rw-rw-r-- 1 scemama scemama 63635936 Jul 26 15:56 /state/partition1/1174821/cyclopentadiene.F74
|
|
-rw-rw-r-- 1 scemama scemama 3899274496 Jul 26 15:57 /state/partition1/1174821/cyclopentadiene.F75
|
|
-rw-rw-r-- 1 scemama scemama 5764928 Jul 26 15:57 /state/partition1/1174821/cyclopentadiene.F76
|
|
-rw-rw-r-- 1 scemama scemama 229369088 Jul 26 15:57 /state/partition1/1174821/cyclopentadiene.F77
|
|
-rw-rw-r-- 1 scemama scemama 72726784 Jul 26 16:05 /state/partition1/1174821/cyclopentadiene.F79
|
|
-rw-rw-r-- 1 scemama scemama 685464 Jul 26 15:56 /state/partition1/1174821/cyclopentadiene.F85
|
|
-rw-rw-r-- 1 scemama scemama 361697408 Jul 26 16:05 /state/partition1/1174821/cyclopentadiene.F86
|