3073 lines
189 KiB
Plaintext
3073 lines
189 KiB
Plaintext
----- GAMESS execution script 'rungms' -----
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This job is running on host compute-1-5.local
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under operating system Linux at Mon Jul 26 16:21:38 CEST 2021
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SLURM has assigned the following compute nodes to this run:
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compute-1-5
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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/partition1/1174830
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GAMESS supplementary output files will be written to /state/partition1/1174830
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Copying input file thiophene.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 thiophene
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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 16:21:38 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> $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 1.23479556 -0.05216852
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INPUT CARD>S 9
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INPUT CARD>1 6.665000E+03 6.920000E-04
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INPUT CARD>2 1.000000E+03 5.329000E-03
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INPUT CARD>3 2.280000E+02 2.707700E-02
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INPUT CARD>4 6.471000E+01 1.017180E-01
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INPUT CARD>5 2.106000E+01 2.747400E-01
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INPUT CARD>6 7.495000E+00 4.485640E-01
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INPUT CARD>7 2.797000E+00 2.850740E-01
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INPUT CARD>8 5.215000E-01 1.520400E-02
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INPUT CARD>9 1.596000E-01 -3.191000E-03
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INPUT CARD>S 9
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INPUT CARD>1 6.665000E+03 -1.460000E-04
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INPUT CARD>2 1.000000E+03 -1.154000E-03
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INPUT CARD>3 2.280000E+02 -5.725000E-03
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INPUT CARD>4 6.471000E+01 -2.331200E-02
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INPUT CARD>5 2.106000E+01 -6.395500E-02
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INPUT CARD>6 7.495000E+00 -1.499810E-01
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40000000 WORDS OF MEMORY AVAILABLE
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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 2.3334252593 -0.0985842080
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C 6.0 0.0000000000 -2.3334252593 -0.0985842080
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C 6.0 0.0000000000 1.3437170835 -2.4829770779
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C 6.0 0.0000000000 -1.3437170835 -2.4829770779
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S 16.0 0.0000000000 0.0000000000 2.1725067577
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H 1.0 0.0000000000 4.2902798510 0.4457729246
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H 1.0 0.0000000000 -4.2902798510 0.4457729246
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H 1.0 0.0000000000 2.4876003303 -4.1676836129
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H 1.0 0.0000000000 -2.4876003303 -4.1676836129
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INTERNUCLEAR DISTANCES (ANGS.)
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------------------------------
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1 C 2 C 3 C 4 C 5 S
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1 C 0.0000000 2.4695911 * 1.3661438 * 2.3191434 * 1.7230980 *
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2 C 2.4695911 * 0.0000000 2.3191434 * 1.3661438 * 1.7230980 *
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3 C 1.3661438 * 2.3191434 * 0.0000000 1.4221290 * 2.5641412 *
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4 C 2.3191434 * 1.3661438 * 1.4221290 * 0.0000000 2.5641412 *
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5 S 1.7230980 * 1.7230980 * 2.5641412 * 2.5641412 * 0.0000000
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6 H 1.0748428 * 3.5169310 2.1984630 * 3.3601504 2.4473009 *
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7 H 3.5169310 1.0748428 * 3.3601504 2.1984630 * 2.4473009 *
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8 H 2.1548199 * 3.3384273 1.0775880 * 2.2147967 * 3.6040883
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9 H 3.3384273 2.1548199 * 2.2147967 * 1.0775880 * 3.6040883
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6 H 7 H 8 H 9 H
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1 C 1.0748428 * 3.5169310 2.1548199 * 3.3384273
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2 C 3.5169310 1.0748428 * 3.3384273 2.1548199 *
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3 C 2.1984630 * 3.3601504 1.0775880 * 2.2147967 *
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4 C 3.3601504 2.1984630 * 2.2147967 * 1.0775880 *
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5 S 2.4473009 * 2.4473009 * 3.6040883 3.6040883
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6 H 0.0000000 4.5406370 2.6210911 * 4.3387256
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7 H 4.5406370 0.0000000 4.3387256 2.6210911 *
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8 H 2.6210911 * 4.3387256 0.0000000 2.6327630 *
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9 H 4.3387256 2.6210911 * 2.6327630 * 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 0.000692000179
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1 S 2 1000.0000000 0.005329001381
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1 S 3 228.0000000 0.027077007014
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1 S 4 64.7100000 0.101718026351
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1 S 5 21.0600000 0.274740071173
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1 S 6 7.4950000 0.448564116203
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1 S 7 2.7970000 0.285074073850
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1 S 8 0.5215000 0.015204003939
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1 S 9 0.1596000 -0.003191000827
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2 S 10 6665.0000000 -0.000146000064
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2 S 11 1000.0000000 -0.001154000508
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2 S 12 228.0000000 -0.005725002519
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2 S 13 64.7100000 -0.023312010255
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2 S 14 21.0600000 -0.063955028135
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2 S 15 7.4950000 -0.149981065979
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2 S 16 2.7970000 -0.127262055984
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2 S 17 0.5215000 0.544529239546
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2 S 18 0.1596000 0.580496255368
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3 S 19 0.1596000 1.000000000000
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4 P 20 9.4390000 0.038109021271
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4 P 21 2.0020000 0.209480116922
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4 P 22 0.5456000 0.508557283852
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4 P 23 0.1517000 0.468842261685
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5 P 24 0.1517000 1.000000000000
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6 D 25 0.5500000 1.000000000000
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C
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7 S 26 6665.0000000 0.000692000179
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7 S 27 1000.0000000 0.005329001381
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7 S 28 228.0000000 0.027077007014
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7 S 29 64.7100000 0.101718026351
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7 S 30 21.0600000 0.274740071173
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7 S 31 7.4950000 0.448564116203
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7 S 32 2.7970000 0.285074073850
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7 S 33 0.5215000 0.015204003939
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7 S 34 0.1596000 -0.003191000827
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8 S 35 6665.0000000 -0.000146000064
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8 S 36 1000.0000000 -0.001154000508
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8 S 37 228.0000000 -0.005725002519
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8 S 38 64.7100000 -0.023312010255
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8 S 39 21.0600000 -0.063955028135
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8 S 40 7.4950000 -0.149981065979
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8 S 41 2.7970000 -0.127262055984
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8 S 42 0.5215000 0.544529239546
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8 S 43 0.1596000 0.580496255368
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9 S 44 0.1596000 1.000000000000
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10 P 45 9.4390000 0.038109021271
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10 P 46 2.0020000 0.209480116922
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10 P 47 0.5456000 0.508557283852
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10 P 48 0.1517000 0.468842261685
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11 P 49 0.1517000 1.000000000000
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12 D 50 0.5500000 1.000000000000
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C
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13 S 51 6665.0000000 0.000692000179
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13 S 52 1000.0000000 0.005329001381
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13 S 53 228.0000000 0.027077007014
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13 S 54 64.7100000 0.101718026351
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13 S 55 21.0600000 0.274740071173
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13 S 56 7.4950000 0.448564116203
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13 S 57 2.7970000 0.285074073850
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13 S 58 0.5215000 0.015204003939
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13 S 59 0.1596000 -0.003191000827
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14 S 60 6665.0000000 -0.000146000064
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14 S 61 1000.0000000 -0.001154000508
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14 S 62 228.0000000 -0.005725002519
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14 S 63 64.7100000 -0.023312010255
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14 S 64 21.0600000 -0.063955028135
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14 S 65 7.4950000 -0.149981065979
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14 S 66 2.7970000 -0.127262055984
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14 S 67 0.5215000 0.544529239546
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14 S 68 0.1596000 0.580496255368
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15 S 69 0.1596000 1.000000000000
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16 P 70 9.4390000 0.038109021271
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16 P 71 2.0020000 0.209480116922
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16 P 72 0.5456000 0.508557283852
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16 P 73 0.1517000 0.468842261685
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17 P 74 0.1517000 1.000000000000
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18 D 75 0.5500000 1.000000000000
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C
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19 S 76 6665.0000000 0.000692000179
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19 S 77 1000.0000000 0.005329001381
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19 S 78 228.0000000 0.027077007014
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|
19 S 79 64.7100000 0.101718026351
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19 S 80 21.0600000 0.274740071173
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19 S 81 7.4950000 0.448564116203
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19 S 82 2.7970000 0.285074073850
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19 S 83 0.5215000 0.015204003939
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|
19 S 84 0.1596000 -0.003191000827
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20 S 85 6665.0000000 -0.000146000064
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|
20 S 86 1000.0000000 -0.001154000508
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|
20 S 87 228.0000000 -0.005725002519
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|
20 S 88 64.7100000 -0.023312010255
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|
20 S 89 21.0600000 -0.063955028135
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|
20 S 90 7.4950000 -0.149981065979
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20 S 91 2.7970000 -0.127262055984
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20 S 92 0.5215000 0.544529239546
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20 S 93 0.1596000 0.580496255368
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21 S 94 0.1596000 1.000000000000
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22 P 95 9.4390000 0.038109021271
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22 P 96 2.0020000 0.209480116922
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22 P 97 0.5456000 0.508557283852
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22 P 98 0.1517000 0.468842261685
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23 P 99 0.1517000 1.000000000000
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24 D 100 0.5500000 1.000000000000
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S
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25 S 101 110800.0000000 0.000247634979
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25 S 102 16610.0000000 0.001920259836
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25 S 103 3781.0000000 0.009961919151
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25 S 104 1071.0000000 0.040297496565
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25 S 105 349.8000000 0.128603989037
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25 S 106 126.3000000 0.303479974129
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25 S 107 49.2600000 0.421431964074
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25 S 108 20.1600000 0.230780980326
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25 S 109 5.7200000 0.017897098474
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25 S 110 2.1820000 -0.002975159746
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25 S 111 0.4327000 0.000849521928
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25 S 112 0.1570000 -0.000367935969
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26 S 113 110800.0000000 -0.000068703894
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26 S 114 16610.0000000 -0.000527680954
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26 S 115 3781.0000000 -0.002796709757
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26 S 116 1071.0000000 -0.011265099021
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26 S 117 349.8000000 -0.038883396621
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26 S 118 126.3000000 -0.099502491353
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26 S 119 49.2600000 -0.199739982642
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26 S 120 20.1600000 -0.123359989280
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26 S 121 5.7200000 0.513193955401
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26 S 122 2.1820000 0.607119947239
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26 S 123 0.4327000 0.039675296552
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26 S 124 0.1570000 -0.009468639177
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27 S 125 110800.0000000 0.000019907703
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27 S 126 16610.0000000 0.000153483022
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27 S 127 3781.0000000 0.000809503117
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27 S 128 1071.0000000 0.003289740477
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27 S 129 349.8000000 0.011296701637
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27 S 130 126.3000000 0.029638504294
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27 S 131 49.2600000 0.059985108691
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27 S 132 20.1600000 0.041324805988
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27 S 133 5.7200000 -0.207474030061
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27 S 134 2.1820000 -0.392889056926
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27 S 135 0.4327000 0.632840091692
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27 S 136 0.1570000 0.556924080693
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28 S 137 0.1570000 1.000000000000
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29 P 138 399.7000000 0.004475409178
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29 P 139 94.1900000 0.034170793721
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29 P 140 29.7500000 0.144249973493
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29 P 141 10.7700000 0.353927934964
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29 P 142 4.1190000 0.459084915641
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29 P 143 1.6250000 0.206382962076
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29 P 144 0.4726000 0.010214098123
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29 P 145 0.1407000 -0.000060312189
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30 P 146 399.7000000 -0.001162510528
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30 P 147 94.1900000 -0.008656643933
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30 P 148 29.7500000 -0.039088617759
|
|
30 P 149 10.7700000 -0.093462542462
|
|
30 P 150 4.1190000 -0.147994067237
|
|
30 P 151 1.6250000 0.030190413716
|
|
30 P 152 0.4726000 0.561573255135
|
|
30 P 153 0.1407000 0.534776242961
|
|
|
|
31 P 154 0.1407000 1.000000000000
|
|
|
|
32 D 155 0.4790000 1.000000000000
|
|
|
|
H
|
|
|
|
33 S 156 13.0100000 0.019684989991
|
|
33 S 157 1.9620000 0.137976929844
|
|
33 S 158 0.4446000 0.478147756880
|
|
33 S 159 0.1220000 0.501239745139
|
|
|
|
34 S 160 0.1220000 1.000000000000
|
|
|
|
35 P 161 0.7270000 1.000000000000
|
|
|
|
H
|
|
|
|
36 S 162 13.0100000 0.019684989991
|
|
36 S 163 1.9620000 0.137976929844
|
|
36 S 164 0.4446000 0.478147756880
|
|
36 S 165 0.1220000 0.501239745139
|
|
|
|
37 S 166 0.1220000 1.000000000000
|
|
|
|
38 P 167 0.7270000 1.000000000000
|
|
|
|
H
|
|
|
|
39 S 168 13.0100000 0.019684989991
|
|
39 S 169 1.9620000 0.137976929844
|
|
39 S 170 0.4446000 0.478147756880
|
|
39 S 171 0.1220000 0.501239745139
|
|
|
|
40 S 172 0.1220000 1.000000000000
|
|
|
|
41 P 173 0.7270000 1.000000000000
|
|
|
|
H
|
|
|
|
42 S 174 13.0100000 0.019684989991
|
|
42 S 175 1.9620000 0.137976929844
|
|
42 S 176 0.4446000 0.478147756880
|
|
42 S 177 0.1220000 0.501239745139
|
|
|
|
43 S 178 0.1220000 1.000000000000
|
|
|
|
44 P 179 0.7270000 1.000000000000
|
|
|
|
TOTAL NUMBER OF BASIS SET SHELLS = 44
|
|
NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 99
|
|
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 = 44
|
|
CHARGE OF MOLECULE = 0
|
|
SPIN MULTIPLICITY = 1
|
|
NUMBER OF OCCUPIED ORBITALS (ALPHA) = 22
|
|
NUMBER OF OCCUPIED ORBITALS (BETA ) = 22
|
|
TOTAL NUMBER OF ATOMS = 9
|
|
THE NUCLEAR REPULSION ENERGY IS 202.7006654228
|
|
|
|
$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 99 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 94
|
|
|
|
DIMENSIONS OF THE SYMMETRY SUBSPACES ARE
|
|
A = 94
|
|
|
|
..... DONE SETTING UP THE RUN .....
|
|
STEP CPU TIME = 0.02 TOTAL CPU TIME = 0.0 ( 0.0 MIN)
|
|
TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00%
|
|
|
|
********************
|
|
1 ELECTRON INTEGRALS
|
|
********************
|
|
...... END OF ONE-ELECTRON INTEGRALS ......
|
|
STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.0 ( 0.0 MIN)
|
|
TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 50.00%
|
|
|
|
-------------
|
|
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 82467 WORDS.
|
|
|
|
STATISTICS FOR GENERATION OF SYMMETRY ORBITAL -Q- MATRIX
|
|
NUMBER OF CARTESIAN ATOMIC ORBITALS= 99
|
|
NUMBER OF SPHERICAL CONTAMINANTS DROPPED= 5
|
|
NUMBER OF LINEARLY DEPENDENT MOS DROPPED= 0
|
|
TOTAL NUMBER OF MOS IN VARIATION SPACE= 94
|
|
|
|
SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BOTH SET(S).
|
|
22 ORBITALS ARE OCCUPIED ( 9 CORE ORBITALS).
|
|
10=A 11=A 12=A 13=A 14=A 15=A 16=A
|
|
17=A 18=A 19=A 20=A 21=A 22=A 23=A
|
|
24=A 25=A 26=A 27=A 28=A 29=A 30=A
|
|
31=A 32=A
|
|
...... 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 57.14%
|
|
|
|
----------------------
|
|
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 91386 WORDS OF MEMORY.
|
|
SCHWARZ INEQUALITY OVERHEAD: 4950 INTEGRALS, T= 0.02
|
|
II,JST,KST,LST = 1 1 1 1 NREC = 1 INTLOC = 1
|
|
II,JST,KST,LST = 2 1 1 1 NREC = 1 INTLOC = 2
|
|
II,JST,KST,LST = 3 1 1 1 NREC = 1 INTLOC = 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 = 1865
|
|
II,JST,KST,LST = 9 1 1 1 NREC = 1 INTLOC = 2711
|
|
II,JST,KST,LST = 10 1 1 1 NREC = 1 INTLOC = 3755
|
|
II,JST,KST,LST = 11 1 1 1 NREC = 1 INTLOC = 7132
|
|
II,JST,KST,LST = 12 1 1 1 NREC = 1 INTLOC =12129
|
|
II,JST,KST,LST = 13 1 1 1 NREC = 2 INTLOC =13693
|
|
II,JST,KST,LST = 14 1 1 1 NREC = 3 INTLOC = 7046
|
|
II,JST,KST,LST = 15 1 1 1 NREC = 4 INTLOC = 1340
|
|
II,JST,KST,LST = 16 1 1 1 NREC = 4 INTLOC =11637
|
|
II,JST,KST,LST = 17 1 1 1 NREC = 7 INTLOC = 433
|
|
II,JST,KST,LST = 18 1 1 1 NREC = 9 INTLOC =13296
|
|
II,JST,KST,LST = 19 1 1 1 NREC = 17 INTLOC =11545
|
|
II,JST,KST,LST = 20 1 1 1 NREC = 19 INTLOC = 8163
|
|
II,JST,KST,LST = 21 1 1 1 NREC = 21 INTLOC = 6727
|
|
II,JST,KST,LST = 22 1 1 1 NREC = 23 INTLOC = 7306
|
|
II,JST,KST,LST = 23 1 1 1 NREC = 29 INTLOC =12358
|
|
II,JST,KST,LST = 24 1 1 1 NREC = 37 INTLOC = 4215
|
|
II,JST,KST,LST = 25 1 1 1 NREC = 56 INTLOC = 5
|
|
II,JST,KST,LST = 26 1 1 1 NREC = 60 INTLOC = 2184
|
|
II,JST,KST,LST = 27 1 1 1 NREC = 64 INTLOC = 8496
|
|
II,JST,KST,LST = 28 1 1 1 NREC = 69 INTLOC = 3674
|
|
II,JST,KST,LST = 29 1 1 1 NREC = 74 INTLOC = 2690
|
|
II,JST,KST,LST = 30 1 1 1 NREC = 89 INTLOC = 776
|
|
II,JST,KST,LST = 31 1 1 1 NREC = 106 INTLOC = 1946
|
|
II,JST,KST,LST = 32 1 1 1 NREC = 125 INTLOC = 6941
|
|
II,JST,KST,LST = 33 1 1 1 NREC = 171 INTLOC = 8203
|
|
II,JST,KST,LST = 34 1 1 1 NREC = 181 INTLOC = 314
|
|
II,JST,KST,LST = 35 1 1 1 NREC = 190 INTLOC =13430
|
|
II,JST,KST,LST = 36 1 1 1 NREC = 219 INTLOC =14715
|
|
II,JST,KST,LST = 37 1 1 1 NREC = 231 INTLOC = 5502
|
|
II,JST,KST,LST = 38 1 1 1 NREC = 243 INTLOC = 3178
|
|
II,JST,KST,LST = 39 1 1 1 NREC = 276 INTLOC = 6983
|
|
II,JST,KST,LST = 40 1 1 1 NREC = 289 INTLOC =14891
|
|
II,JST,KST,LST = 41 1 1 1 NREC = 304 INTLOC = 729
|
|
II,JST,KST,LST = 42 1 1 1 NREC = 342 INTLOC =11657
|
|
II,JST,KST,LST = 43 1 1 1 NREC = 358 INTLOC =10426
|
|
II,JST,KST,LST = 44 1 1 1 NREC = 375 INTLOC = 3101
|
|
SCHWARZ INEQUALITY TEST SKIPPED 3529 INTEGRAL BLOCKS.
|
|
TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 6291126
|
|
420 INTEGRAL RECORDS WERE STORED ON DISK FILE 8.
|
|
...... END OF TWO-ELECTRON INTEGRALS .....
|
|
STEP CPU TIME = 3.67 TOTAL CPU TIME = 3.7 ( 0.1 MIN)
|
|
TOTAL WALL CLOCK TIME= 3.7 SECONDS, CPU UTILIZATION IS 99.20%
|
|
|
|
--------------------------
|
|
RHF SCF CALCULATION
|
|
--------------------------
|
|
|
|
NUCLEAR ENERGY = 202.7006654228
|
|
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 1584 ORBITAL ROTATIONS, SOGTOL= 0.250
|
|
MEMORY REQUIRED FOR RHF ITERS= 106329 WORDS.
|
|
|
|
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING
|
|
1 0 0 -550.6856360241 -550.6856360241 0.573753691 0.000000000 0.000000000 1.000000000
|
|
---------------START SECOND ORDER SCF---------------
|
|
2 1 0 -551.2678919559 -0.5822559318 0.359821109 0.052407161 0.000000000 0.000000000
|
|
3 2 0 -551.3078995460 -0.0400075901 0.107316411 0.031474774 0.000000000 0.000000000
|
|
4 3 0 -551.3197555320 -0.0118559860 0.042448240 0.005720362 0.000000000 0.000000000
|
|
5 4 0 -551.3207052229 -0.0009496910 0.012516746 0.003319094 0.000000000 0.000000000
|
|
6 5 0 -551.3209534027 -0.0002481798 0.008523518 0.001330832 0.000000000 0.000000000
|
|
7 6 0 -551.3209986568 -0.0000452541 0.003689623 0.000349009 0.000000000 0.000000000
|
|
8 7 0 -551.3210020592 -0.0000034024 0.000482495 0.000136893 0.000000000 0.000000000
|
|
9 8 0 -551.3210024140 -0.0000003548 0.000172048 0.000033793 0.000000000 0.000000000
|
|
10 9 0 -551.3210024402 -0.0000000262 0.000044970 0.000010944 0.000000000 0.000000000
|
|
11 10 0 -551.3210024427 -0.0000000025 0.000009918 0.000003360 0.000000000 0.000000000
|
|
12 11 0 -551.3210024429 -0.0000000002 0.000003866 0.000000620 0.000000000 0.000000000
|
|
13 12 0 -551.3210024429 -0.0000000000 0.000000775 0.000000144 0.000000000 0.000000000
|
|
14 13 0 -551.3210024429 -0.0000000000 0.000000193 0.000000038 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= 1.2 SECONDS ( 0.1 SEC/ITER)
|
|
TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER)
|
|
|
|
FINAL RHF ENERGY IS -551.3210024429 AFTER 14 ITERATIONS
|
|
|
|
------------
|
|
EIGENVECTORS
|
|
------------
|
|
|
|
1 2 3 4 5
|
|
-91.9782 -11.2640 -11.2640 -11.2411 -11.2401
|
|
A A A A A
|
|
1 C 1 S -0.000018 0.707806 0.707774 -0.021508 0.021010
|
|
2 C 1 S -0.000078 0.005856 0.005775 -0.000769 0.000501
|
|
3 C 1 S 0.000331 -0.007346 -0.007361 0.002363 -0.002142
|
|
4 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
5 C 1 Y 0.000021 -0.000164 -0.000095 0.000031 -0.000035
|
|
6 C 1 Z -0.000013 0.000493 0.000378 0.000060 -0.000013
|
|
7 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
8 C 1 Y -0.000185 0.001205 0.001189 -0.000644 0.000741
|
|
9 C 1 Z 0.000114 0.000441 0.000028 -0.000981 0.000772
|
|
10 C 1 XX 0.000007 -0.000308 -0.000361 0.000216 -0.000330
|
|
11 C 1 YY 0.000001 0.000309 0.000408 -0.000149 0.000267
|
|
12 C 1 ZZ -0.000008 -0.000001 -0.000047 -0.000067 0.000063
|
|
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 0.000045 0.000368 0.000403 -0.000105 0.000213
|
|
16 C 2 S -0.000018 -0.707806 0.707774 -0.021508 -0.021010
|
|
17 C 2 S -0.000078 -0.005856 0.005775 -0.000769 -0.000501
|
|
18 C 2 S 0.000331 0.007346 -0.007361 0.002363 0.002142
|
|
19 C 2 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
20 C 2 Y -0.000021 -0.000164 0.000095 -0.000031 -0.000035
|
|
21 C 2 Z -0.000013 -0.000493 0.000378 0.000060 0.000013
|
|
22 C 2 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
23 C 2 Y 0.000185 0.001205 -0.001189 0.000644 0.000741
|
|
24 C 2 Z 0.000114 -0.000441 0.000028 -0.000981 -0.000772
|
|
25 C 2 XX 0.000007 0.000308 -0.000361 0.000216 0.000330
|
|
26 C 2 YY 0.000001 -0.000309 0.000408 -0.000149 -0.000267
|
|
27 C 2 ZZ -0.000008 0.000001 -0.000047 -0.000067 -0.000063
|
|
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 -0.000045 0.000368 -0.000403 0.000105 0.000213
|
|
31 C 3 S -0.000016 0.020555 0.020885 0.707728 -0.708085
|
|
32 C 3 S -0.000060 -0.000329 -0.000602 0.006043 -0.006789
|
|
33 C 3 S 0.000050 0.001925 0.002137 -0.006405 0.009959
|
|
34 C 3 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
35 C 3 Y -0.000002 -0.000021 0.000072 0.000043 0.000030
|
|
36 C 3 Z -0.000022 -0.000071 -0.000009 -0.000004 -0.000041
|
|
37 C 3 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
38 C 3 Y 0.000047 0.000583 -0.000031 -0.000264 -0.001609
|
|
39 C 3 Z -0.000004 0.001379 0.001122 -0.000853 0.001355
|
|
40 C 3 XX -0.000007 0.000247 0.000151 -0.000201 0.000716
|
|
41 C 3 YY 0.000014 -0.000018 0.000063 -0.000124 -0.000292
|
|
42 C 3 ZZ -0.000008 -0.000229 -0.000215 0.000325 -0.000424
|
|
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 0.000004 0.000325 0.000104 -0.000120 0.000447
|
|
46 C 4 S -0.000016 -0.020555 0.020885 0.707728 0.708085
|
|
47 C 4 S -0.000060 0.000329 -0.000602 0.006043 0.006789
|
|
48 C 4 S 0.000050 -0.001925 0.002137 -0.006405 -0.009959
|
|
49 C 4 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
50 C 4 Y 0.000002 -0.000021 -0.000072 -0.000043 0.000030
|
|
51 C 4 Z -0.000022 0.000071 -0.000009 -0.000004 0.000041
|
|
52 C 4 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
53 C 4 Y -0.000047 0.000583 0.000031 0.000264 -0.001609
|
|
54 C 4 Z -0.000004 -0.001379 0.001122 -0.000853 -0.001355
|
|
55 C 4 XX -0.000007 -0.000247 0.000151 -0.000201 -0.000716
|
|
56 C 4 YY 0.000014 0.000018 0.000063 -0.000124 0.000292
|
|
57 C 4 ZZ -0.000008 0.000229 -0.000215 0.000325 0.000424
|
|
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 -0.000004 0.000325 -0.000104 0.000120 0.000447
|
|
61 S 5 S 1.000024 0.000000 -0.000039 -0.000025 0.000000
|
|
62 S 5 S 0.000189 0.000000 -0.000201 -0.000186 0.000000
|
|
63 S 5 S 0.000392 0.000000 -0.000572 -0.000401 0.000000
|
|
64 S 5 S -0.000858 0.000000 0.003292 0.000444 0.000000
|
|
65 S 5 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
66 S 5 Y 0.000000 0.000070 0.000000 0.000000 0.000021
|
|
67 S 5 Z -0.000066 0.000000 -0.000063 0.000018 0.000000
|
|
68 S 5 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
69 S 5 Y 0.000000 0.000345 0.000000 0.000000 0.000126
|
|
70 S 5 Z -0.000022 0.000000 -0.000262 0.000055 0.000000
|
|
71 S 5 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
72 S 5 Y 0.000000 0.000380 0.000000 0.000000 -0.000145
|
|
73 S 5 Z 0.000306 0.000000 -0.001001 -0.000100 0.000000
|
|
74 S 5 XX 0.000033 0.000000 0.000267 -0.000099 0.000000
|
|
75 S 5 YY -0.000007 0.000000 -0.000081 -0.000007 0.000000
|
|
76 S 5 ZZ -0.000026 0.000000 -0.000186 0.000105 0.000000
|
|
77 S 5 XY 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
78 S 5 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
79 S 5 YZ 0.000000 0.000235 0.000000 0.000000 0.000015
|
|
80 H 6 S -0.000036 -0.000777 -0.000832 0.000212 -0.000384
|
|
81 H 6 S 0.000063 0.000887 0.001082 0.000180 -0.000026
|
|
82 H 6 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
83 H 6 Y 0.000013 0.000407 0.000405 -0.000130 0.000166
|
|
84 H 6 Z -0.000020 -0.000011 0.000044 -0.000013 0.000008
|
|
85 H 7 S -0.000036 0.000777 -0.000832 0.000212 0.000384
|
|
86 H 7 S 0.000063 -0.000887 0.001082 0.000180 0.000026
|
|
87 H 7 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
88 H 7 Y -0.000013 0.000407 -0.000405 0.000130 0.000166
|
|
89 H 7 Z -0.000020 0.000011 0.000044 -0.000013 -0.000008
|
|
90 H 8 S -0.000010 0.000422 0.000259 -0.000613 0.001074
|
|
91 H 8 S -0.000000 0.000004 0.000249 0.001109 -0.000884
|
|
92 H 8 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
93 H 8 Y -0.000006 -0.000110 -0.000115 0.000224 -0.000298
|
|
94 H 8 Z 0.000000 0.000134 0.000078 -0.000244 0.000492
|
|
95 H 9 S -0.000010 -0.000422 0.000259 -0.000613 -0.001074
|
|
96 H 9 S -0.000000 -0.000004 0.000249 0.001109 0.000884
|
|
97 H 9 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
98 H 9 Y 0.000006 -0.000110 0.000115 -0.000224 -0.000298
|
|
99 H 9 Z 0.000000 -0.000134 0.000078 -0.000244 -0.000492
|
|
|
|
6 7 8 9 10
|
|
-8.9821 -6.6637 -6.6627 -6.6608 -1.1709
|
|
A A A A A
|
|
1 C 1 S -0.000410 -0.000049 0.000087 0.000000 -0.012035
|
|
2 C 1 S -0.001107 0.000558 -0.000440 0.000000 0.381679
|
|
3 C 1 S 0.004913 -0.001981 0.000966 0.000000 -0.107083
|
|
4 C 1 X 0.000000 0.000000 0.000000 0.000075 0.000000
|
|
5 C 1 Y 0.000207 -0.000220 0.000380 0.000000 -0.111979
|
|
6 C 1 Z -0.000150 0.000281 -0.000222 0.000000 -0.032430
|
|
7 C 1 X 0.000000 0.000000 0.000000 -0.000105 0.000000
|
|
8 C 1 Y -0.002577 0.001252 -0.000773 0.000000 0.034183
|
|
9 C 1 Z 0.001947 0.000086 -0.000262 0.000000 0.010039
|
|
10 C 1 XX 0.000343 0.000105 -0.000032 0.000000 -0.012172
|
|
11 C 1 YY -0.000213 -0.000061 0.000123 0.000000 0.003533
|
|
12 C 1 ZZ -0.000130 -0.000044 -0.000091 0.000000 0.008639
|
|
13 C 1 XY 0.000000 0.000000 0.000000 0.000014 0.000000
|
|
14 C 1 XZ 0.000000 0.000000 0.000000 0.000020 0.000000
|
|
15 C 1 YZ 0.000611 -0.000120 0.000250 0.000000 -0.002323
|
|
16 C 2 S -0.000410 0.000049 0.000087 0.000000 -0.012035
|
|
17 C 2 S -0.001107 -0.000558 -0.000440 0.000000 0.381679
|
|
18 C 2 S 0.004913 0.001981 0.000966 0.000000 -0.107083
|
|
19 C 2 X 0.000000 0.000000 0.000000 0.000075 0.000000
|
|
20 C 2 Y -0.000207 -0.000220 -0.000380 0.000000 0.111979
|
|
21 C 2 Z -0.000150 -0.000281 -0.000222 0.000000 -0.032430
|
|
22 C 2 X 0.000000 0.000000 0.000000 -0.000105 0.000000
|
|
23 C 2 Y 0.002577 0.001252 0.000773 0.000000 -0.034183
|
|
24 C 2 Z 0.001947 -0.000086 -0.000262 0.000000 0.010039
|
|
25 C 2 XX 0.000343 -0.000105 -0.000032 0.000000 -0.012172
|
|
26 C 2 YY -0.000213 0.000061 0.000123 0.000000 0.003533
|
|
27 C 2 ZZ -0.000130 0.000044 -0.000091 0.000000 0.008639
|
|
28 C 2 XY 0.000000 0.000000 0.000000 -0.000014 0.000000
|
|
29 C 2 XZ 0.000000 0.000000 0.000000 0.000020 0.000000
|
|
30 C 2 YZ -0.000611 -0.000120 -0.000250 0.000000 0.002323
|
|
31 C 3 S -0.000260 -0.000082 -0.000015 0.000000 -0.012840
|
|
32 C 3 S -0.000975 -0.000254 -0.000080 0.000000 0.379077
|
|
33 C 3 S 0.001180 0.002707 -0.000557 0.000000 -0.123826
|
|
34 C 3 X 0.000000 0.000000 0.000000 0.000033 0.000000
|
|
35 C 3 Y -0.000001 0.000025 -0.000002 0.000000 -0.060774
|
|
36 C 3 Z -0.000275 0.000061 -0.000127 0.000000 0.102757
|
|
37 C 3 X 0.000000 0.000000 0.000000 0.000015 0.000000
|
|
38 C 3 Y 0.000516 -0.001101 0.000043 0.000000 0.019719
|
|
39 C 3 Z 0.000314 0.001154 -0.000297 0.000000 -0.039440
|
|
40 C 3 XX -0.000160 -0.000079 -0.000003 0.000000 -0.010362
|
|
41 C 3 YY 0.000147 -0.000006 0.000074 0.000000 0.005617
|
|
42 C 3 ZZ 0.000013 0.000086 -0.000071 0.000000 0.004744
|
|
43 C 3 XY 0.000000 0.000000 0.000000 0.000010 0.000000
|
|
44 C 3 XZ 0.000000 0.000000 0.000000 0.000015 0.000000
|
|
45 C 3 YZ 0.000005 -0.000023 0.000027 0.000000 0.002311
|
|
46 C 4 S -0.000260 0.000082 -0.000015 0.000000 -0.012840
|
|
47 C 4 S -0.000975 0.000254 -0.000080 0.000000 0.379077
|
|
48 C 4 S 0.001180 -0.002707 -0.000557 0.000000 -0.123826
|
|
49 C 4 X 0.000000 0.000000 0.000000 0.000033 0.000000
|
|
50 C 4 Y 0.000001 0.000025 0.000002 0.000000 0.060774
|
|
51 C 4 Z -0.000275 -0.000061 -0.000127 0.000000 0.102757
|
|
52 C 4 X 0.000000 0.000000 0.000000 0.000015 0.000000
|
|
53 C 4 Y -0.000516 -0.001101 -0.000043 0.000000 -0.019719
|
|
54 C 4 Z 0.000314 -0.001154 -0.000297 0.000000 -0.039440
|
|
55 C 4 XX -0.000160 0.000079 -0.000003 0.000000 -0.010362
|
|
56 C 4 YY 0.000147 0.000006 0.000074 0.000000 0.005617
|
|
57 C 4 ZZ 0.000013 -0.000086 -0.000071 0.000000 0.004744
|
|
58 C 4 XY 0.000000 0.000000 0.000000 -0.000010 0.000000
|
|
59 C 4 XZ 0.000000 0.000000 0.000000 0.000015 0.000000
|
|
60 C 4 YZ -0.000005 -0.000023 -0.000027 0.000000 -0.002311
|
|
61 S 5 S 0.000440 0.000000 -0.000010 0.000000 0.000304
|
|
62 S 5 S 1.003297 0.000000 0.005783 0.000000 -0.003423
|
|
63 S 5 S 0.008601 0.000000 -0.002652 0.000000 0.429020
|
|
64 S 5 S -0.015419 0.000000 0.001323 0.000000 -0.075134
|
|
65 S 5 X 0.000000 0.000000 0.000000 0.999911 0.000000
|
|
66 S 5 Y 0.000000 1.000160 0.000000 0.000000 0.000000
|
|
67 S 5 Z -0.006618 0.000000 0.999973 0.000000 0.007556
|
|
68 S 5 X 0.000000 0.000000 0.000000 -0.002037 0.000000
|
|
69 S 5 Y 0.000000 0.001475 0.000000 0.000000 0.000000
|
|
70 S 5 Z -0.003012 0.000000 -0.000502 0.000000 -0.151153
|
|
71 S 5 X 0.000000 0.000000 0.000000 0.000945 0.000000
|
|
72 S 5 Y 0.000000 -0.001133 0.000000 0.000000 0.000000
|
|
73 S 5 Z 0.007037 0.000000 0.000256 0.000000 0.058400
|
|
74 S 5 XX 0.000284 0.000000 0.000334 0.000000 -0.022400
|
|
75 S 5 YY -0.000051 0.000000 0.000268 0.000000 0.006290
|
|
76 S 5 ZZ -0.000233 0.000000 -0.000602 0.000000 0.016111
|
|
77 S 5 XY 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
78 S 5 XZ 0.000000 0.000000 0.000000 -0.000317 0.000000
|
|
79 S 5 YZ 0.000000 -0.000840 0.000000 0.000000 0.000000
|
|
80 H 6 S -0.000331 0.000044 -0.000128 0.000000 0.079352
|
|
81 H 6 S 0.000897 -0.000252 0.000310 0.000000 -0.039158
|
|
82 H 6 X 0.000000 0.000000 0.000000 0.000006 0.000000
|
|
83 H 6 Y 0.000027 -0.000111 0.000095 0.000000 -0.007713
|
|
84 H 6 Z -0.000261 0.000052 0.000003 0.000000 -0.001691
|
|
85 H 7 S -0.000331 -0.000044 -0.000128 0.000000 0.079352
|
|
86 H 7 S 0.000897 0.000252 0.000310 0.000000 -0.039158
|
|
87 H 7 X 0.000000 0.000000 0.000000 0.000006 0.000000
|
|
88 H 7 Y -0.000027 -0.000111 -0.000095 0.000000 0.007713
|
|
89 H 7 Z -0.000261 -0.000052 0.000003 0.000000 -0.001691
|
|
90 H 8 S -0.000173 0.000042 0.000017 0.000000 0.075255
|
|
91 H 8 S 0.000173 0.000409 -0.000114 0.000000 -0.038273
|
|
92 H 8 X 0.000000 0.000000 0.000000 -0.000002 0.000000
|
|
93 H 8 Y -0.000047 0.000050 -0.000018 0.000000 -0.004113
|
|
94 H 8 Z -0.000015 -0.000029 0.000004 0.000000 0.006602
|
|
95 H 9 S -0.000173 -0.000042 0.000017 0.000000 0.075255
|
|
96 H 9 S 0.000173 -0.000409 -0.000114 0.000000 -0.038273
|
|
97 H 9 X 0.000000 0.000000 0.000000 -0.000002 0.000000
|
|
98 H 9 Y 0.000047 0.000050 0.000018 0.000000 0.004113
|
|
99 H 9 Z -0.000015 0.000029 0.000004 0.000000 0.006602
|
|
|
|
11 12 13 14 15
|
|
-0.9848 -0.9835 -0.7669 -0.7494 -0.6962
|
|
A A A A A
|
|
1 C 1 S -0.003070 -0.016480 0.008393 -0.005895 0.002221
|
|
2 C 1 S 0.078405 0.505940 -0.369325 0.211082 0.027580
|
|
3 C 1 S -0.003187 -0.098238 0.049423 0.016537 -0.016584
|
|
4 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
5 C 1 Y -0.033681 -0.013303 -0.212823 0.084889 -0.256810
|
|
6 C 1 Z 0.203565 -0.085189 0.091446 0.282238 -0.153691
|
|
7 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
8 C 1 Y -0.008403 -0.027551 0.071061 -0.055832 0.052460
|
|
9 C 1 Z -0.064164 0.019347 -0.033163 -0.067908 0.041284
|
|
10 C 1 XX -0.003286 -0.010140 0.002041 -0.003321 -0.004297
|
|
11 C 1 YY 0.004987 -0.002116 0.000277 0.008253 0.008462
|
|
12 C 1 ZZ -0.001701 0.012256 -0.002317 -0.004932 -0.004165
|
|
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 -0.022864 0.003790 -0.008588 -0.006515 0.008139
|
|
16 C 2 S -0.003070 0.016480 0.008393 0.005895 0.002221
|
|
17 C 2 S 0.078405 -0.505940 -0.369325 -0.211082 0.027580
|
|
18 C 2 S -0.003187 0.098238 0.049423 -0.016537 -0.016584
|
|
19 C 2 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
20 C 2 Y 0.033681 -0.013303 0.212823 0.084889 0.256810
|
|
21 C 2 Z 0.203565 0.085189 0.091446 -0.282238 -0.153691
|
|
22 C 2 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
23 C 2 Y 0.008403 -0.027551 -0.071061 -0.055832 -0.052460
|
|
24 C 2 Z -0.064164 -0.019347 -0.033163 0.067908 0.041284
|
|
25 C 2 XX -0.003286 0.010140 0.002041 0.003321 -0.004297
|
|
26 C 2 YY 0.004987 0.002116 0.000277 -0.008253 0.008462
|
|
27 C 2 ZZ -0.001701 -0.012256 -0.002317 0.004932 -0.004165
|
|
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 0.022864 0.003790 0.008588 -0.006515 -0.008139
|
|
31 C 3 S 0.015795 -0.011398 -0.002413 0.010204 0.004607
|
|
32 C 3 S -0.423589 0.323331 0.141579 -0.355972 -0.050417
|
|
33 C 3 S 0.093494 -0.105279 -0.028965 -0.000493 -0.018685
|
|
34 C 3 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
35 C 3 Y 0.097520 0.141000 -0.240121 -0.167481 -0.128724
|
|
36 C 3 Z 0.027383 0.118975 -0.182514 0.067673 0.362708
|
|
37 C 3 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
38 C 3 Y -0.017426 -0.037729 0.052524 0.082177 0.037737
|
|
39 C 3 Z -0.023542 -0.034080 0.054963 -0.048611 -0.095072
|
|
40 C 3 XX 0.009015 -0.003948 -0.002711 0.002251 -0.002007
|
|
41 C 3 YY -0.016395 -0.011798 0.011195 0.005495 -0.002540
|
|
42 C 3 ZZ 0.007380 0.015745 -0.008484 -0.007746 0.004547
|
|
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 -0.003018 0.012240 -0.007797 0.004340 -0.004702
|
|
46 C 4 S 0.015795 0.011398 -0.002413 -0.010204 0.004607
|
|
47 C 4 S -0.423589 -0.323331 0.141579 0.355972 -0.050417
|
|
48 C 4 S 0.093494 0.105279 -0.028965 0.000493 -0.018685
|
|
49 C 4 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
50 C 4 Y -0.097520 0.141000 0.240121 -0.167481 0.128724
|
|
51 C 4 Z 0.027383 -0.118975 -0.182514 -0.067673 0.362708
|
|
52 C 4 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
53 C 4 Y 0.017426 -0.037729 -0.052524 0.082177 -0.037737
|
|
54 C 4 Z -0.023542 0.034080 0.054963 0.048611 -0.095072
|
|
55 C 4 XX 0.009015 0.003948 -0.002711 -0.002251 -0.002007
|
|
56 C 4 YY -0.016395 0.011798 0.011195 -0.005495 -0.002540
|
|
57 C 4 ZZ 0.007380 -0.015745 -0.008484 0.007746 0.004547
|
|
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 0.003018 0.012240 0.007797 0.004340 0.004702
|
|
61 S 5 S 0.000230 0.000000 0.000076 0.000000 0.000806
|
|
62 S 5 S -0.002297 0.000000 0.001450 0.000000 0.004229
|
|
63 S 5 S 0.637410 0.000000 0.423170 0.000000 -0.199321
|
|
64 S 5 S -0.062056 0.000000 0.032818 0.000000 -0.058245
|
|
65 S 5 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
66 S 5 Y 0.000000 -0.006460 0.000000 -0.007002 0.000000
|
|
67 S 5 Z 0.004587 0.000000 -0.000822 0.000000 0.003616
|
|
68 S 5 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
69 S 5 Y 0.000000 0.185160 0.000000 0.319309 0.000000
|
|
70 S 5 Z -0.075973 0.000000 0.054988 0.000000 -0.212065
|
|
71 S 5 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
72 S 5 Y 0.000000 -0.059045 0.000000 -0.098998 0.000000
|
|
73 S 5 Z 0.029705 0.000000 -0.011387 0.000000 0.050387
|
|
74 S 5 XX -0.015128 0.000000 0.003549 0.000000 -0.010037
|
|
75 S 5 YY 0.013616 0.000000 -0.009170 0.000000 -0.019451
|
|
76 S 5 ZZ 0.001512 0.000000 0.005622 0.000000 0.029488
|
|
77 S 5 XY 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
78 S 5 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
79 S 5 YZ 0.000000 -0.042376 0.000000 -0.045917 0.000000
|
|
80 H 6 S 0.051887 0.201969 -0.343921 0.246541 -0.236081
|
|
81 H 6 S -0.017767 -0.080068 0.127364 -0.083642 0.086384
|
|
82 H 6 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
83 H 6 Y -0.005348 -0.014840 0.019201 -0.013163 0.013409
|
|
84 H 6 Z 0.002901 -0.004896 0.007659 -0.001093 0.001576
|
|
85 H 7 S 0.051887 -0.201969 -0.343921 -0.246541 -0.236081
|
|
86 H 7 S -0.017767 0.080068 0.127364 0.083642 0.086384
|
|
87 H 7 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
88 H 7 Y 0.005348 -0.014840 -0.019201 -0.013163 -0.013409
|
|
89 H 7 Z 0.002901 0.004896 0.007659 0.001093 0.001576
|
|
90 H 8 S -0.166348 0.129280 0.090144 -0.320341 -0.354094
|
|
91 H 8 S 0.068275 -0.056651 -0.029452 0.103324 0.120917
|
|
92 H 8 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
93 H 8 Y 0.009689 -0.003740 -0.005698 0.008884 0.010974
|
|
94 H 8 Z -0.010095 0.011067 0.002396 -0.016040 -0.014359
|
|
95 H 9 S -0.166348 -0.129280 0.090144 0.320341 -0.354094
|
|
96 H 9 S 0.068275 0.056651 -0.029452 -0.103324 0.120917
|
|
97 H 9 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
98 H 9 Y -0.009689 -0.003740 0.005698 0.008884 -0.010974
|
|
99 H 9 Z -0.010095 -0.011067 0.002396 0.016040 -0.014359
|
|
|
|
16 17 18 19 20
|
|
-0.5743 -0.5491 -0.5248 -0.5201 -0.4721
|
|
A A A A A
|
|
1 C 1 S -0.001398 0.001581 0.000766 0.000000 -0.001235
|
|
2 C 1 S -0.121612 -0.012854 -0.044356 0.000000 -0.079961
|
|
3 C 1 S -0.026250 -0.008491 0.046101 0.000000 -0.014658
|
|
4 C 1 X 0.000000 0.000000 0.000000 0.335326 0.000000
|
|
5 C 1 Y 0.378842 -0.184313 -0.287304 0.000000 0.161743
|
|
6 C 1 Z 0.203876 -0.255262 0.301044 0.000000 -0.270606
|
|
7 C 1 X 0.000000 0.000000 0.000000 -0.018806 0.000000
|
|
8 C 1 Y -0.058001 0.033692 0.029436 0.000000 -0.025910
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9 C 1 Z -0.026671 0.035575 -0.051784 0.000000 0.054927
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10 C 1 XX 0.001019 0.001265 -0.003948 0.000000 0.005576
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11 C 1 YY 0.004257 -0.016644 -0.011692 0.000000 -0.012634
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12 C 1 ZZ -0.005275 0.015378 0.015641 0.000000 0.007058
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13 C 1 XY 0.000000 0.000000 0.000000 -0.020343 0.000000
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14 C 1 XZ 0.000000 0.000000 0.000000 -0.002727 0.000000
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15 C 1 YZ -0.001640 -0.011484 -0.024238 0.000000 0.021529
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16 C 2 S 0.001398 0.001581 -0.000766 0.000000 -0.001235
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17 C 2 S 0.121612 -0.012854 0.044356 0.000000 -0.079961
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18 C 2 S 0.026250 -0.008491 -0.046101 0.000000 -0.014658
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19 C 2 X 0.000000 0.000000 0.000000 0.335326 0.000000
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20 C 2 Y 0.378842 0.184313 -0.287304 0.000000 -0.161743
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21 C 2 Z -0.203876 -0.255262 -0.301044 0.000000 -0.270606
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22 C 2 X 0.000000 0.000000 0.000000 -0.018806 0.000000
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23 C 2 Y -0.058001 -0.033692 0.029436 0.000000 0.025910
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24 C 2 Z 0.026671 0.035575 0.051784 0.000000 0.054927
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25 C 2 XX -0.001019 0.001265 0.003948 0.000000 0.005576
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26 C 2 YY -0.004257 -0.016644 0.011692 0.000000 -0.012634
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27 C 2 ZZ 0.005275 0.015378 -0.015641 0.000000 0.007058
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28 C 2 XY 0.000000 0.000000 0.000000 0.020343 0.000000
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29 C 2 XZ 0.000000 0.000000 0.000000 -0.002727 0.000000
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30 C 2 YZ -0.001640 0.011484 -0.024238 0.000000 -0.021529
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31 C 3 S -0.003167 -0.001935 -0.001712 0.000000 -0.000557
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32 C 3 S -0.033293 -0.035888 0.058287 0.000000 0.100110
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33 C 3 S 0.052098 -0.013778 -0.015743 0.000000 0.008838
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34 C 3 X 0.000000 0.000000 0.000000 0.318624 0.000000
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35 C 3 Y 0.036351 0.546649 0.006278 0.000000 -0.072718
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36 C 3 Z -0.373481 0.067496 -0.232528 0.000000 0.213006
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37 C 3 X 0.000000 0.000000 0.000000 -0.029454 0.000000
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38 C 3 Y 0.005001 -0.117925 0.011024 0.000000 0.012068
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39 C 3 Z 0.116848 -0.021433 0.032451 0.000000 -0.023667
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40 C 3 XX -0.001118 0.001544 0.001717 0.000000 0.000459
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41 C 3 YY 0.011432 -0.022766 -0.009699 0.000000 0.009237
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42 C 3 ZZ -0.010314 0.021222 0.007981 0.000000 -0.009696
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43 C 3 XY 0.000000 0.000000 0.000000 -0.007710 0.000000
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44 C 3 XZ 0.000000 0.000000 0.000000 0.016930 0.000000
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45 C 3 YZ -0.021371 -0.003420 -0.029883 0.000000 0.007367
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46 C 4 S 0.003167 -0.001935 0.001712 0.000000 -0.000557
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47 C 4 S 0.033293 -0.035888 -0.058287 0.000000 0.100110
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48 C 4 S -0.052098 -0.013778 0.015743 0.000000 0.008838
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49 C 4 X 0.000000 0.000000 0.000000 0.318624 0.000000
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50 C 4 Y 0.036351 -0.546649 0.006278 0.000000 0.072718
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51 C 4 Z 0.373481 0.067496 0.232528 0.000000 0.213006
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52 C 4 X 0.000000 0.000000 0.000000 -0.029454 0.000000
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53 C 4 Y 0.005001 0.117925 0.011024 0.000000 -0.012068
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54 C 4 Z -0.116848 -0.021433 -0.032451 0.000000 -0.023667
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55 C 4 XX 0.001118 0.001544 -0.001717 0.000000 0.000459
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56 C 4 YY -0.011432 -0.022766 0.009699 0.000000 0.009237
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57 C 4 ZZ 0.010314 0.021222 -0.007981 0.000000 -0.009696
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58 C 4 XY 0.000000 0.000000 0.000000 0.007710 0.000000
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59 C 4 XZ 0.000000 0.000000 0.000000 0.016930 0.000000
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60 C 4 YZ -0.021371 0.003420 -0.029883 0.000000 -0.007367
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61 S 5 S 0.000000 -0.000556 0.000000 0.000000 -0.002644
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62 S 5 S 0.000000 -0.002447 0.000000 0.000000 -0.013713
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63 S 5 S 0.000000 0.132960 0.000000 0.000000 0.235348
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64 S 5 S 0.000000 0.055454 0.000000 0.000000 0.166180
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65 S 5 X 0.000000 0.000000 0.000000 -0.003380 0.000000
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66 S 5 Y 0.000575 0.000000 -0.005361 0.000000 0.000000
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67 S 5 Z 0.000000 -0.000619 0.000000 0.000000 -0.004700
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68 S 5 X 0.000000 0.000000 0.000000 0.511217 0.000000
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69 S 5 Y -0.128588 0.000000 0.605227 0.000000 0.000000
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70 S 5 Z 0.000000 0.041297 0.000000 0.000000 0.791149
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71 S 5 X 0.000000 0.000000 0.000000 -0.051957 0.000000
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72 S 5 Y 0.035810 0.000000 -0.132206 0.000000 0.000000
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73 S 5 Z 0.000000 -0.002707 0.000000 0.000000 -0.065509
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74 S 5 XX 0.000000 0.007819 0.000000 0.000000 0.040279
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75 S 5 YY 0.000000 -0.025482 0.000000 0.000000 -0.022657
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76 S 5 ZZ 0.000000 0.017663 0.000000 0.000000 -0.017621
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77 S 5 XY 0.000000 0.000000 0.000000 0.000000 0.000000
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78 S 5 XZ 0.000000 0.000000 0.000000 -0.039901 0.000000
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79 S 5 YZ 0.034201 0.000000 -0.072872 0.000000 0.000000
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80 H 6 S 0.347030 -0.276710 -0.248360 0.000000 0.048231
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81 H 6 S -0.107699 0.073836 0.063290 0.000000 -0.002326
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82 H 6 X 0.000000 0.000000 0.000000 0.008435 0.000000
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83 H 6 Y -0.013876 0.009200 0.006840 0.000000 -0.000870
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84 H 6 Z -0.002311 0.000585 0.008130 0.000000 -0.007183
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85 H 7 S -0.347030 -0.276710 0.248360 0.000000 0.048231
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86 H 7 S 0.107699 0.073836 -0.063290 0.000000 -0.002326
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87 H 7 X 0.000000 0.000000 0.000000 0.008435 0.000000
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88 H 7 Y -0.013876 -0.009200 0.006840 0.000000 0.000870
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89 H 7 Z 0.002311 0.000585 -0.008130 0.000000 -0.007183
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90 H 8 S 0.320301 0.245967 0.259276 0.000000 -0.185632
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91 H 8 S -0.080830 -0.062812 -0.061439 0.000000 0.040441
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92 H 8 X 0.000000 0.000000 0.000000 0.007914 0.000000
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93 H 8 Y -0.011031 0.002330 -0.005974 0.000000 0.002463
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94 H 8 Z 0.005538 0.012500 0.005067 0.000000 -0.004159
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95 H 9 S -0.320301 0.245967 -0.259276 0.000000 -0.185632
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96 H 9 S 0.080830 -0.062812 0.061439 0.000000 0.040441
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97 H 9 X 0.000000 0.000000 0.000000 0.007914 0.000000
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98 H 9 Y -0.011031 -0.002330 -0.005974 0.000000 -0.002463
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99 H 9 Z -0.005538 0.012500 -0.005067 0.000000 -0.004159
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|
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21 22 23 24 25
|
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-0.3439 -0.3252 0.1260 0.1932 0.1948
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A A A A A
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1 C 1 S 0.000000 0.000000 0.000000 0.017022 -0.030071
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2 C 1 S 0.000000 0.000000 0.000000 -0.106211 0.210755
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3 C 1 S 0.000000 0.000000 0.000000 -0.533163 1.140711
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4 C 1 X -0.050525 0.509653 0.464876 0.000000 0.000000
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5 C 1 Y 0.000000 0.000000 0.000000 -0.140366 -0.046945
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6 C 1 Z 0.000000 0.000000 0.000000 -0.049309 0.250119
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7 C 1 X 0.002797 0.061586 0.340830 0.000000 0.000000
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8 C 1 Y 0.000000 0.000000 0.000000 -0.357599 0.243477
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9 C 1 Z 0.000000 0.000000 0.000000 -0.184260 0.294791
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10 C 1 XX 0.000000 0.000000 0.000000 0.002031 -0.005815
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11 C 1 YY 0.000000 0.000000 0.000000 0.006631 0.022958
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12 C 1 ZZ 0.000000 0.000000 0.000000 -0.008663 -0.017143
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13 C 1 XY -0.004703 -0.013212 0.005683 0.000000 0.000000
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14 C 1 XZ 0.031804 -0.008943 0.005896 0.000000 0.000000
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15 C 1 YZ 0.000000 0.000000 0.000000 0.000230 0.003988
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16 C 2 S 0.000000 0.000000 0.000000 0.017022 0.030071
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17 C 2 S 0.000000 0.000000 0.000000 -0.106211 -0.210755
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18 C 2 S 0.000000 0.000000 0.000000 -0.533163 -1.140711
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19 C 2 X -0.050525 -0.509653 0.464876 0.000000 0.000000
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20 C 2 Y 0.000000 0.000000 0.000000 0.140366 -0.046945
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21 C 2 Z 0.000000 0.000000 0.000000 -0.049309 -0.250119
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22 C 2 X 0.002797 -0.061586 0.340830 0.000000 0.000000
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23 C 2 Y 0.000000 0.000000 0.000000 0.357599 0.243477
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24 C 2 Z 0.000000 0.000000 0.000000 -0.184260 -0.294791
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25 C 2 XX 0.000000 0.000000 0.000000 0.002031 0.005815
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26 C 2 YY 0.000000 0.000000 0.000000 0.006631 -0.022958
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27 C 2 ZZ 0.000000 0.000000 0.000000 -0.008663 0.017143
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28 C 2 XY 0.004703 -0.013212 -0.005683 0.000000 0.000000
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29 C 2 XZ 0.031804 0.008943 0.005896 0.000000 0.000000
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30 C 2 YZ 0.000000 0.000000 0.000000 -0.000230 0.003988
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31 C 3 S 0.000000 0.000000 0.000000 0.026459 -0.002465
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32 C 3 S 0.000000 0.000000 0.000000 -0.064390 -0.064296
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33 C 3 S 0.000000 0.000000 0.000000 -0.869501 0.161511
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34 C 3 X -0.388902 0.317566 -0.272215 0.000000 0.000000
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35 C 3 Y 0.000000 0.000000 0.000000 -0.106234 -0.078792
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36 C 3 Z 0.000000 0.000000 0.000000 0.157280 -0.093077
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37 C 3 X -0.025100 0.023654 -0.198975 0.000000 0.000000
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38 C 3 Y 0.000000 0.000000 0.000000 -0.206564 -0.182429
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39 C 3 Z 0.000000 0.000000 0.000000 0.232048 -0.061266
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40 C 3 XX 0.000000 0.000000 0.000000 0.005357 0.000456
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41 C 3 YY 0.000000 0.000000 0.000000 -0.002354 -0.008447
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42 C 3 ZZ 0.000000 0.000000 0.000000 -0.003003 0.007991
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43 C 3 XY 0.014817 0.021051 0.024540 0.000000 0.000000
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44 C 3 XZ -0.005908 0.022757 0.024657 0.000000 0.000000
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45 C 3 YZ 0.000000 0.000000 0.000000 -0.004123 -0.010920
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46 C 4 S 0.000000 0.000000 0.000000 0.026459 0.002465
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47 C 4 S 0.000000 0.000000 0.000000 -0.064390 0.064296
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48 C 4 S 0.000000 0.000000 0.000000 -0.869501 -0.161511
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49 C 4 X -0.388902 -0.317566 -0.272215 0.000000 0.000000
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50 C 4 Y 0.000000 0.000000 0.000000 0.106234 -0.078792
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51 C 4 Z 0.000000 0.000000 0.000000 0.157280 0.093077
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52 C 4 X -0.025100 -0.023654 -0.198975 0.000000 0.000000
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53 C 4 Y 0.000000 0.000000 0.000000 0.206564 -0.182429
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54 C 4 Z 0.000000 0.000000 0.000000 0.232048 0.061266
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55 C 4 XX 0.000000 0.000000 0.000000 0.005357 -0.000456
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56 C 4 YY 0.000000 0.000000 0.000000 -0.002354 0.008447
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57 C 4 ZZ 0.000000 0.000000 0.000000 -0.003003 -0.007991
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58 C 4 XY -0.014817 0.021051 -0.024540 0.000000 0.000000
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59 C 4 XZ -0.005908 -0.022757 0.024657 0.000000 0.000000
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60 C 4 YZ 0.000000 0.000000 0.000000 0.004123 -0.010920
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61 S 5 S 0.000000 0.000000 0.000000 0.001905 0.000000
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62 S 5 S 0.000000 0.000000 0.000000 0.012350 0.000000
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63 S 5 S 0.000000 0.000000 0.000000 0.000111 0.000000
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64 S 5 S 0.000000 0.000000 0.000000 -0.143544 0.000000
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65 S 5 X -0.001790 0.000000 0.002206 0.000000 0.000000
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66 S 5 Y 0.000000 0.000000 0.000000 0.000000 0.021464
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67 S 5 Z 0.000000 0.000000 0.000000 -0.005228 0.000000
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68 S 5 X 0.735346 0.000000 -0.376558 0.000000 0.000000
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69 S 5 Y 0.000000 0.000000 0.000000 0.000000 -0.325785
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70 S 5 Z 0.000000 0.000000 0.000000 -0.036552 0.000000
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71 S 5 X 0.050570 0.000000 -0.292556 0.000000 0.000000
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72 S 5 Y 0.000000 0.000000 0.000000 0.000000 -0.872871
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73 S 5 Z 0.000000 0.000000 0.000000 0.216633 0.000000
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74 S 5 XX 0.000000 0.000000 0.000000 0.009924 0.000000
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75 S 5 YY 0.000000 0.000000 0.000000 -0.038757 0.000000
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76 S 5 ZZ 0.000000 0.000000 0.000000 0.028833 0.000000
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77 S 5 XY 0.000000 0.061575 0.000000 0.000000 0.000000
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78 S 5 XZ -0.008225 0.000000 -0.074164 0.000000 0.000000
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79 S 5 YZ 0.000000 0.000000 0.000000 0.000000 -0.136720
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80 H 6 S 0.000000 0.000000 0.000000 0.063905 0.025671
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81 H 6 S 0.000000 0.000000 0.000000 0.973599 -0.936903
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82 H 6 X -0.001299 0.013145 0.017153 0.000000 0.000000
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83 H 6 Y 0.000000 0.000000 0.000000 -0.008550 0.016551
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84 H 6 Z 0.000000 0.000000 0.000000 -0.002974 0.004667
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85 H 7 S 0.000000 0.000000 0.000000 0.063905 -0.025671
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86 H 7 S 0.000000 0.000000 0.000000 0.973599 0.936903
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87 H 7 X -0.001299 -0.013145 0.017153 0.000000 0.000000
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88 H 7 Y 0.000000 0.000000 0.000000 0.008550 0.016551
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89 H 7 Z 0.000000 0.000000 0.000000 -0.002974 -0.004667
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90 H 8 S 0.000000 0.000000 0.000000 0.039119 0.086165
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91 H 8 S 0.000000 0.000000 0.000000 1.030612 0.080320
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92 H 8 X -0.010102 0.008364 -0.010053 0.000000 0.000000
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93 H 8 Y 0.000000 0.000000 0.000000 -0.006821 -0.001590
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94 H 8 Z 0.000000 0.000000 0.000000 0.012092 -0.003969
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95 H 9 S 0.000000 0.000000 0.000000 0.039119 -0.086165
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96 H 9 S 0.000000 0.000000 0.000000 1.030612 -0.080320
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97 H 9 X -0.010102 -0.008364 -0.010053 0.000000 0.000000
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98 H 9 Y 0.000000 0.000000 0.000000 0.006821 -0.001590
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99 H 9 Z 0.000000 0.000000 0.000000 0.012092 0.003969
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|
|
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26 27 28 29 30
|
|
0.2214 0.2324 0.2343 0.2641 0.2863
|
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A A A A A
|
|
1 C 1 S 0.000000 0.008645 0.016489 0.006007 0.021251
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2 C 1 S 0.000000 0.054108 -0.181762 0.043540 -0.079166
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3 C 1 S 0.000000 -0.502295 -0.658495 -0.481372 -0.564722
|
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4 C 1 X -0.261011 0.000000 0.000000 0.000000 0.000000
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5 C 1 Y 0.000000 -0.257947 -0.069859 0.232288 0.239403
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6 C 1 Z 0.000000 0.053006 -0.090179 -0.107717 -0.216500
|
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7 C 1 X -0.388686 0.000000 0.000000 0.000000 0.000000
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8 C 1 Y 0.000000 -0.448373 -0.684176 1.092508 0.930808
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9 C 1 Z 0.000000 -0.064165 -0.210111 0.222378 -0.808546
|
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10 C 1 XX 0.000000 0.005843 0.003770 0.004718 0.014571
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11 C 1 YY 0.000000 -0.001650 -0.004517 -0.001072 0.000776
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12 C 1 ZZ 0.000000 -0.004193 0.000748 -0.003646 -0.015346
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13 C 1 XY 0.000534 0.000000 0.000000 0.000000 0.000000
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14 C 1 XZ -0.040435 0.000000 0.000000 0.000000 0.000000
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15 C 1 YZ 0.000000 -0.006612 -0.011091 -0.014746 -0.000701
|
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16 C 2 S 0.000000 -0.008645 0.016489 -0.006007 0.021251
|
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17 C 2 S 0.000000 -0.054108 -0.181762 -0.043540 -0.079166
|
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18 C 2 S 0.000000 0.502295 -0.658495 0.481372 -0.564722
|
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19 C 2 X 0.261011 0.000000 0.000000 0.000000 0.000000
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20 C 2 Y 0.000000 -0.257947 0.069859 0.232288 -0.239403
|
|
21 C 2 Z 0.000000 -0.053006 -0.090179 0.107717 -0.216500
|
|
22 C 2 X 0.388686 0.000000 0.000000 0.000000 0.000000
|
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23 C 2 Y 0.000000 -0.448373 0.684176 1.092508 -0.930808
|
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24 C 2 Z 0.000000 0.064165 -0.210111 -0.222378 -0.808546
|
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25 C 2 XX 0.000000 -0.005843 0.003770 -0.004718 0.014571
|
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26 C 2 YY 0.000000 0.001650 -0.004517 0.001072 0.000776
|
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27 C 2 ZZ 0.000000 0.004193 0.000748 0.003646 -0.015346
|
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28 C 2 XY 0.000534 0.000000 0.000000 0.000000 0.000000
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29 C 2 XZ 0.040435 0.000000 0.000000 0.000000 0.000000
|
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30 C 2 YZ 0.000000 -0.006612 0.011091 -0.014746 0.000701
|
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31 C 3 S 0.000000 0.015789 -0.013826 -0.003339 0.010609
|
|
32 C 3 S 0.000000 -0.114609 0.086070 -0.222074 -0.011713
|
|
33 C 3 S 0.000000 -0.654310 0.598525 0.319882 -0.572318
|
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34 C 3 X 0.483197 0.000000 0.000000 0.000000 0.000000
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35 C 3 Y 0.000000 -0.127013 0.090526 0.041257 -0.107629
|
|
36 C 3 Z 0.000000 0.117737 -0.127079 0.123482 -0.050663
|
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37 C 3 X 0.591552 0.000000 0.000000 0.000000 0.000000
|
|
38 C 3 Y 0.000000 -0.342236 0.453769 -0.550367 -0.385923
|
|
39 C 3 Z 0.000000 0.671453 -0.479571 1.254483 0.126664
|
|
40 C 3 XX 0.000000 0.003382 -0.003978 -0.013792 0.007289
|
|
41 C 3 YY 0.000000 -0.005376 0.006126 0.022669 0.010026
|
|
42 C 3 ZZ 0.000000 0.001994 -0.002148 -0.008877 -0.017315
|
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43 C 3 XY 0.018298 0.000000 0.000000 0.000000 0.000000
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44 C 3 XZ -0.005860 0.000000 0.000000 0.000000 0.000000
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45 C 3 YZ 0.000000 0.003990 -0.009338 0.016206 0.018850
|
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46 C 4 S 0.000000 -0.015789 -0.013826 0.003339 0.010609
|
|
47 C 4 S 0.000000 0.114609 0.086070 0.222074 -0.011713
|
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48 C 4 S 0.000000 0.654310 0.598525 -0.319882 -0.572318
|
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49 C 4 X -0.483197 0.000000 0.000000 0.000000 0.000000
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50 C 4 Y 0.000000 -0.127013 -0.090526 0.041257 0.107629
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51 C 4 Z 0.000000 -0.117737 -0.127079 -0.123482 -0.050663
|
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52 C 4 X -0.591552 0.000000 0.000000 0.000000 0.000000
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53 C 4 Y 0.000000 -0.342236 -0.453769 -0.550367 0.385923
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54 C 4 Z 0.000000 -0.671453 -0.479571 -1.254483 0.126664
|
|
55 C 4 XX 0.000000 -0.003382 -0.003978 0.013792 0.007289
|
|
56 C 4 YY 0.000000 0.005376 0.006126 -0.022669 0.010026
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57 C 4 ZZ 0.000000 -0.001994 -0.002148 0.008877 -0.017315
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31 32 33 34 35
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0.4092 0.4420 0.5438 0.5916 0.6043
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25 C 2 XX -0.040186 -0.018240 0.081163 0.042441 0.054891
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32 C 3 S -0.078637 0.031769 -0.128730 0.069794 -0.295241
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33 C 3 S -2.027616 4.275131 -0.135877 -2.056762 0.186345
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34 C 3 X 0.000000 0.000000 0.000000 0.000000 0.000000
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35 C 3 Y 0.056748 -0.183789 0.170431 -0.271324 -0.299116
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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 -0.569147 -2.600134 -0.328341 -2.051724 0.443873
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39 C 3 Z -1.476898 1.339530 -0.396990 -3.040537 0.478112
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40 C 3 XX 0.015453 -0.055569 0.070160 0.021859 0.034721
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41 C 3 YY -0.012416 0.028676 -0.024609 -0.003846 0.016708
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42 C 3 ZZ -0.003036 0.026892 -0.045552 -0.018013 -0.051429
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46 C 4 S 0.036010 0.086240 -0.029387 -0.047252 -0.068569
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47 C 4 S -0.078637 -0.031769 -0.128730 -0.069794 -0.295241
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48 C 4 S -2.027616 -4.275131 -0.135877 2.056762 0.186345
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50 C 4 Y -0.056748 -0.183789 -0.170431 -0.271324 0.299116
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51 C 4 Z -0.176529 -0.132823 0.058691 0.143058 -0.386142
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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 0.569147 -2.600134 0.328341 -2.051724 -0.443873
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54 C 4 Z -1.476898 -1.339530 -0.396990 3.040537 0.478112
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55 C 4 XX 0.015453 0.055569 0.070160 -0.021859 0.034721
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56 C 4 YY -0.012416 -0.028676 -0.024609 0.003846 0.016708
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57 C 4 ZZ -0.003036 -0.026892 -0.045552 0.018013 -0.051429
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58 C 4 XY 0.000000 0.000000 0.000000 0.000000 0.000000
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60 C 4 YZ -0.002786 0.011074 -0.102082 -0.022779 -0.059857
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61 S 5 S 0.019232 0.000000 -0.016931 0.000000 -0.009772
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63 S 5 S 0.172288 0.000000 -0.351848 0.000000 -0.360288
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64 S 5 S -1.068531 0.000000 0.332956 0.000000 0.407292
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66 S 5 Y 0.000000 -0.035438 0.000000 0.035423 0.000000
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68 S 5 X 0.000000 0.000000 0.000000 0.000000 0.000000
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69 S 5 Y 0.000000 -0.381704 0.000000 0.559886 0.000000
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70 S 5 Z -0.149031 0.000000 0.245463 0.000000 -0.514586
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71 S 5 X 0.000000 0.000000 0.000000 0.000000 0.000000
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72 S 5 Y 0.000000 0.554679 0.000000 0.822438 0.000000
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73 S 5 Z 1.203025 0.000000 -0.455144 0.000000 0.902562
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74 S 5 XX 0.001114 0.000000 0.100175 0.000000 -0.156837
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75 S 5 YY -0.139170 0.000000 0.210203 0.000000 0.056382
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76 S 5 ZZ 0.138056 0.000000 -0.310378 0.000000 0.100455
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80 H 6 S 0.126356 0.193068 -0.623493 0.169669 -0.444593
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81 H 6 S 0.476491 -0.716966 0.730940 0.339413 0.383609
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82 H 6 X 0.000000 0.000000 0.000000 0.000000 0.000000
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83 H 6 Y 0.019031 0.000794 -0.069206 0.031966 -0.048020
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84 H 6 Z 0.000783 0.030075 -0.017853 -0.020576 -0.032383
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85 H 7 S 0.126356 -0.193068 -0.623493 -0.169669 -0.444593
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89 H 7 Z 0.000783 -0.030075 -0.017853 0.020576 -0.032383
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90 H 8 S -0.038492 0.052859 -0.607669 0.102427 -0.327518
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91 H 8 S -0.525390 1.141682 0.460646 -0.528664 0.318897
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92 H 8 X 0.000000 0.000000 0.000000 0.000000 0.000000
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93 H 8 Y -0.018945 -0.001977 -0.047968 -0.002289 0.000789
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94 H 8 Z -0.005600 -0.020704 0.040595 -0.009519 0.052127
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95 H 9 S -0.038492 -0.052859 -0.607669 -0.102427 -0.327518
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99 H 9 Z -0.005600 0.020704 0.040595 0.009519 0.052127
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|
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36 37 38 39 40
|
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0.6472 0.6740 0.6911 0.6964 0.6996
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A A A A A
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3 C 1 S -0.708473 0.000000 -0.229050 0.000000 0.608304
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4 C 1 X 0.000000 -0.436658 0.000000 0.381191 0.000000
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5 C 1 Y -0.387899 0.000000 -0.146913 0.000000 0.185309
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6 C 1 Z 0.211898 0.000000 0.270184 0.000000 0.177096
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7 C 1 X 0.000000 0.409018 0.000000 -0.362199 0.000000
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8 C 1 Y 0.605801 0.000000 0.339138 0.000000 -0.302726
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9 C 1 Z -0.567919 0.000000 -0.794851 0.000000 -1.083047
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10 C 1 XX -0.075846 0.000000 0.144313 0.000000 0.149461
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11 C 1 YY -0.005620 0.000000 -0.104192 0.000000 -0.091620
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12 C 1 ZZ 0.081465 0.000000 -0.040121 0.000000 -0.057841
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14 C 1 XZ 0.000000 -0.019001 0.000000 -0.089812 0.000000
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15 C 1 YZ 0.012650 0.000000 0.083102 0.000000 0.006971
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16 C 2 S 0.146975 0.000000 -0.036702 0.000000 0.106091
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17 C 2 S 0.673097 0.000000 -0.009306 0.000000 0.230796
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19 C 2 X 0.000000 -0.436658 0.000000 0.381191 0.000000
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20 C 2 Y 0.387899 0.000000 0.146913 0.000000 0.185309
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21 C 2 Z 0.211898 0.000000 0.270184 0.000000 -0.177096
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22 C 2 X 0.000000 0.409018 0.000000 -0.362199 0.000000
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23 C 2 Y -0.605801 0.000000 -0.339138 0.000000 -0.302726
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24 C 2 Z -0.567919 0.000000 -0.794851 0.000000 1.083047
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25 C 2 XX -0.075846 0.000000 0.144313 0.000000 -0.149461
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26 C 2 YY -0.005620 0.000000 -0.104192 0.000000 0.091620
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27 C 2 ZZ 0.081465 0.000000 -0.040121 0.000000 0.057841
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28 C 2 XY 0.000000 -0.109283 0.000000 -0.043839 0.000000
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29 C 2 XZ 0.000000 -0.019001 0.000000 -0.089812 0.000000
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30 C 2 YZ -0.012650 0.000000 -0.083102 0.000000 0.006971
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31 C 3 S 0.057495 0.000000 -0.071494 0.000000 -0.080788
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32 C 3 S 0.278042 0.000000 -0.443692 0.000000 -0.297759
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33 C 3 S -0.469749 0.000000 0.070070 0.000000 0.139409
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34 C 3 X 0.000000 -0.368596 0.000000 0.758011 0.000000
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35 C 3 Y -0.013382 0.000000 -0.073718 0.000000 -0.287483
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36 C 3 Z 0.114174 0.000000 -0.165094 0.000000 -0.389119
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37 C 3 X 0.000000 0.332657 0.000000 -0.824308 0.000000
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38 C 3 Y -0.165477 0.000000 -0.092625 0.000000 -0.528365
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39 C 3 Z -0.270023 0.000000 -0.086060 0.000000 -0.059834
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40 C 3 XX -0.027818 0.000000 0.013626 0.000000 0.054432
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41 C 3 YY 0.005279 0.000000 -0.051044 0.000000 -0.040877
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42 C 3 ZZ 0.022539 0.000000 0.037418 0.000000 -0.013555
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43 C 3 XY 0.000000 0.027794 0.000000 -0.043502 0.000000
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44 C 3 XZ 0.000000 -0.043798 0.000000 0.054315 0.000000
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45 C 3 YZ -0.028905 0.000000 -0.071175 0.000000 0.013824
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46 C 4 S 0.057495 0.000000 -0.071494 0.000000 0.080788
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47 C 4 S 0.278042 0.000000 -0.443692 0.000000 0.297759
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48 C 4 S -0.469749 0.000000 0.070070 0.000000 -0.139409
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49 C 4 X 0.000000 -0.368596 0.000000 0.758011 0.000000
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50 C 4 Y 0.013382 0.000000 0.073718 0.000000 -0.287483
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51 C 4 Z 0.114174 0.000000 -0.165094 0.000000 0.389119
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52 C 4 X 0.000000 0.332657 0.000000 -0.824308 0.000000
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53 C 4 Y 0.165477 0.000000 0.092625 0.000000 -0.528365
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54 C 4 Z -0.270023 0.000000 -0.086060 0.000000 0.059834
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55 C 4 XX -0.027818 0.000000 0.013626 0.000000 -0.054432
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56 C 4 YY 0.005279 0.000000 -0.051044 0.000000 0.040877
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57 C 4 ZZ 0.022539 0.000000 0.037418 0.000000 0.013555
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58 C 4 XY 0.000000 -0.027794 0.000000 0.043502 0.000000
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59 C 4 XZ 0.000000 -0.043798 0.000000 0.054315 0.000000
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60 C 4 YZ 0.028905 0.000000 0.071175 0.000000 0.013824
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61 S 5 S 0.070019 0.000000 -0.062064 0.000000 0.000000
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62 S 5 S 0.523591 0.000000 -0.444842 0.000000 0.000000
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64 S 5 S -0.900663 0.000000 2.248460 0.000000 0.000000
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66 S 5 Y 0.000000 0.000000 0.000000 0.000000 -0.128802
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67 S 5 Z 0.029638 0.000000 0.159377 0.000000 0.000000
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68 S 5 X 0.000000 -1.469891 0.000000 -0.735414 0.000000
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69 S 5 Y 0.000000 0.000000 0.000000 0.000000 -1.212355
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70 S 5 Z 0.489706 0.000000 1.604907 0.000000 0.000000
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71 S 5 X 0.000000 1.592733 0.000000 1.025631 0.000000
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72 S 5 Y 0.000000 0.000000 0.000000 0.000000 1.868056
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73 S 5 Z -0.792946 0.000000 -2.235091 0.000000 0.000000
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74 S 5 XX -0.535782 0.000000 0.002553 0.000000 0.000000
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75 S 5 YY 0.362146 0.000000 -0.065967 0.000000 0.000000
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76 S 5 ZZ 0.173636 0.000000 0.063415 0.000000 0.000000
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78 S 5 XZ 0.000000 0.300415 0.000000 0.353387 0.000000
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79 S 5 YZ 0.000000 0.000000 0.000000 0.000000 -0.026684
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80 H 6 S -0.060500 0.000000 -0.163706 0.000000 -0.645110
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81 H 6 S 0.126969 0.000000 0.214805 0.000000 0.664271
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82 H 6 X 0.000000 0.001003 0.000000 0.023859 0.000000
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83 H 6 Y 0.016904 0.000000 -0.040569 0.000000 -0.097739
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84 H 6 Z 0.005647 0.000000 -0.003680 0.000000 -0.010936
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85 H 7 S -0.060500 0.000000 -0.163706 0.000000 0.645110
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86 H 7 S 0.126969 0.000000 0.214805 0.000000 -0.664271
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87 H 7 X 0.000000 0.001003 0.000000 0.023859 0.000000
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88 H 7 Y -0.016904 0.000000 0.040569 0.000000 -0.097739
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89 H 7 Z 0.005647 0.000000 -0.003680 0.000000 0.010936
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90 H 8 S -0.115173 0.000000 0.359540 0.000000 -0.247616
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91 H 8 S 0.003728 0.000000 -0.533925 0.000000 0.237245
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92 H 8 X 0.000000 -0.009289 0.000000 0.007922 0.000000
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93 H 8 Y 0.010968 0.000000 0.023161 0.000000 -0.041279
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94 H 8 Z -0.005225 0.000000 -0.036633 0.000000 0.013681
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95 H 9 S -0.115173 0.000000 0.359540 0.000000 0.247616
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96 H 9 S 0.003728 0.000000 -0.533925 0.000000 -0.237245
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97 H 9 X 0.000000 -0.009289 0.000000 0.007922 0.000000
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98 H 9 Y -0.010968 0.000000 -0.023161 0.000000 -0.041279
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99 H 9 Z -0.005225 0.000000 -0.036633 0.000000 -0.013681
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|
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41 42 43 44 45
|
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0.7227 0.7244 0.7398 0.8030 0.8059
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A A A A A
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1 C 1 S 0.000000 -0.059411 -0.052206 0.000000 0.000000
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58 C 4 XY -0.036663 0.000000 0.000000 0.127230 0.018706
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46 47 48 49 50
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0.8179 0.8430 0.8672 0.8772 0.9246
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A A A A A
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4 C 1 X 0.000000 0.388598 0.484968 0.000000 0.000000
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8 C 1 Y 1.613902 0.000000 0.000000 1.657010 -1.595559
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23 C 2 Y 1.613902 0.000000 0.000000 -1.657010 -1.595559
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24 C 2 Z 0.655779 0.000000 0.000000 1.600800 -1.115105
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31 C 3 S 0.024826 0.000000 0.000000 0.052550 -0.044786
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32 C 3 S 0.088876 0.000000 0.000000 0.264039 -0.211945
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33 C 3 S -0.734173 0.000000 0.000000 0.882233 -1.700849
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34 C 3 X 0.000000 -0.130322 -0.719000 0.000000 0.000000
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35 C 3 Y -0.342429 0.000000 0.000000 0.090319 -0.752352
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36 C 3 Z 0.116216 0.000000 0.000000 -0.626996 0.446449
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37 C 3 X 0.000000 0.280832 1.529935 0.000000 0.000000
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38 C 3 Y 1.139481 0.000000 0.000000 -0.189836 3.452806
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39 C 3 Z -0.167422 0.000000 0.000000 2.058988 -1.579039
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40 C 3 XX 0.031473 0.000000 0.000000 -0.079823 0.104298
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41 C 3 YY -0.129753 0.000000 0.000000 -0.034517 -0.187466
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42 C 3 ZZ 0.098280 0.000000 0.000000 0.114340 0.083168
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43 C 3 XY 0.000000 -0.057486 -0.034804 0.000000 0.000000
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44 C 3 XZ 0.000000 0.071330 0.018244 0.000000 0.000000
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46 C 4 S -0.024826 0.000000 0.000000 0.052550 0.044786
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47 C 4 S -0.088876 0.000000 0.000000 0.264039 0.211945
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48 C 4 S 0.734173 0.000000 0.000000 0.882233 1.700849
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50 C 4 Y -0.342429 0.000000 0.000000 -0.090319 -0.752352
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52 C 4 X 0.000000 0.280832 -1.529935 0.000000 0.000000
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53 C 4 Y 1.139481 0.000000 0.000000 0.189836 3.452806
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54 C 4 Z 0.167422 0.000000 0.000000 2.058988 1.579039
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55 C 4 XX -0.031473 0.000000 0.000000 -0.079823 -0.104298
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56 C 4 YY 0.129753 0.000000 0.000000 -0.034517 0.187466
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57 C 4 ZZ -0.098280 0.000000 0.000000 0.114340 -0.083168
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58 C 4 XY 0.000000 0.057486 -0.034804 0.000000 0.000000
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60 C 4 YZ -0.059223 0.000000 0.000000 -0.224521 -0.027651
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61 S 5 S 0.000000 0.000000 0.000000 -0.005775 0.000000
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62 S 5 S 0.000000 0.000000 0.000000 -0.040804 0.000000
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66 S 5 Y -0.076056 0.000000 0.000000 0.000000 0.037527
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67 S 5 Z 0.000000 0.000000 0.000000 0.022701 0.000000
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68 S 5 X 0.000000 -1.245111 0.000000 0.000000 0.000000
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69 S 5 Y -0.750511 0.000000 0.000000 0.000000 0.434934
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70 S 5 Z 0.000000 0.000000 0.000000 0.280937 0.000000
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71 S 5 X 0.000000 1.712036 0.000000 0.000000 0.000000
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72 S 5 Y 2.003097 0.000000 0.000000 0.000000 -1.848859
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80 H 6 S 0.402015 0.000000 0.000000 0.004883 -0.093233
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85 H 7 S -0.402015 0.000000 0.000000 0.004883 0.093233
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86 H 7 S 1.336927 0.000000 0.000000 -0.931685 -0.468282
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91 H 8 S -0.602132 0.000000 0.000000 1.187594 -1.511257
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92 H 8 X 0.000000 -0.015528 0.025038 0.000000 0.000000
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93 H 8 Y 0.045238 0.000000 0.000000 -0.065356 0.054519
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94 H 8 Z -0.028213 0.000000 0.000000 0.091229 -0.114879
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95 H 9 S -0.100953 0.000000 0.000000 -0.095803 0.031216
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96 H 9 S 0.602132 0.000000 0.000000 1.187594 1.511257
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51 52 53 54 55
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0.9373 0.9801 0.9886 1.0814 1.1094
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A A A A A
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2 C 1 S -0.653180 -0.945752 -0.886541 -1.536535 0.714782
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3 C 1 S 1.122717 0.305069 0.863239 4.407184 -1.315588
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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 -0.758903 -0.406161 0.159969 -0.222487 -0.103256
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6 C 1 Z 0.058477 -0.668402 -0.510971 0.219380 0.150117
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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 1.946466 1.662012 0.005230 0.631732 -0.445191
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9 C 1 Z -0.539153 2.543265 1.518701 -1.607915 0.890674
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10 C 1 XX -0.079552 0.107130 0.036962 0.015269 -0.021860
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11 C 1 YY 0.123132 0.063514 0.104897 -0.081248 0.068556
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12 C 1 ZZ -0.043580 -0.170644 -0.141859 0.065979 -0.046696
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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 0.119235 -0.125369 -0.063056 0.083929 0.019862
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16 C 2 S -0.130221 0.222900 -0.195898 0.340922 0.152469
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17 C 2 S -0.653180 0.945752 -0.886541 1.536535 0.714782
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18 C 2 S 1.122717 -0.305069 0.863239 -4.407184 -1.315588
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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 0.758903 -0.406161 -0.159969 -0.222487 0.103256
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21 C 2 Z 0.058477 0.668402 -0.510971 -0.219380 0.150117
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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 -1.946466 1.662012 -0.005230 0.631732 0.445191
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24 C 2 Z -0.539153 -2.543265 1.518701 1.607915 0.890674
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25 C 2 XX -0.079552 -0.107130 0.036962 -0.015269 -0.021860
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26 C 2 YY 0.123132 -0.063514 0.104897 0.081248 0.068556
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27 C 2 ZZ -0.043580 0.170644 -0.141859 -0.065979 -0.046696
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28 C 2 XY 0.000000 0.000000 0.000000 0.000000 0.000000
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30 C 2 YZ -0.119235 -0.125369 0.063056 0.083929 -0.019862
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31 C 3 S -0.047247 -0.070813 -0.357329 -0.237772 -0.087028
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32 C 3 S -0.213623 -0.403023 -1.654108 -1.035547 -0.330410
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33 C 3 S 0.315604 2.352725 3.293424 2.208873 2.230123
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34 C 3 X 0.000000 0.000000 0.000000 0.000000 0.000000
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35 C 3 Y -0.080249 -0.056470 -0.241196 0.446089 -0.277090
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36 C 3 Z 0.221113 -0.536991 0.118180 0.504659 0.379246
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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 -0.126556 0.157731 0.822617 -2.963562 1.539968
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39 C 3 Z -0.523013 2.434732 0.000096 -2.887807 -0.787336
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40 C 3 XX -0.048053 -0.077330 0.002377 0.045287 -0.050545
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41 C 3 YY -0.002914 -0.027157 -0.072579 0.190513 0.034630
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42 C 3 ZZ 0.050967 0.104488 0.070202 -0.235801 0.015915
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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 -0.097675 0.052244 -0.034148 -0.068639 0.048615
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46 C 4 S -0.047247 0.070813 -0.357329 0.237772 -0.087028
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47 C 4 S -0.213623 0.403023 -1.654108 1.035547 -0.330410
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48 C 4 S 0.315604 -2.352725 3.293424 -2.208873 2.230123
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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 0.080249 -0.056470 0.241196 0.446089 0.277090
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51 C 4 Z 0.221113 0.536991 0.118180 -0.504659 0.379246
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55 C 4 XX -0.048053 0.077330 0.002377 -0.045287 -0.050545
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56 C 4 YY -0.002914 0.027157 -0.072579 -0.190513 0.034630
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57 C 4 ZZ 0.050967 -0.104488 0.070202 0.235801 0.015915
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90 H 8 S -0.167599 0.160883 -0.010303 -0.356336 -0.905583
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91 H 8 S -0.326910 0.562822 -0.706788 -0.334338 -0.316422
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56 57 58 59 60
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1.1427 1.1679 1.2177 1.2267 1.2506
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A A A A A
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4 C 1 X -0.125225 0.000000 0.000000 -0.162100 0.000000
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6 C 1 Z 0.000000 -0.298841 0.049178 0.000000 -0.408900
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7 C 1 X 0.135441 0.000000 0.000000 0.093115 0.000000
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8 C 1 Y 0.000000 1.800636 0.478859 0.000000 -1.472444
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9 C 1 Z 0.000000 0.659614 -0.434131 0.000000 0.934588
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12 C 1 ZZ 0.000000 0.138523 0.049467 0.000000 -0.168100
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18 C 2 S 0.000000 0.650958 3.891077 0.000000 1.802996
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19 C 2 X -0.125225 0.000000 0.000000 -0.162100 0.000000
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20 C 2 Y 0.000000 -0.099537 -0.115885 0.000000 0.179959
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21 C 2 Z 0.000000 0.298841 0.049178 0.000000 0.408900
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22 C 2 X 0.135441 0.000000 0.000000 0.093115 0.000000
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23 C 2 Y 0.000000 1.800636 -0.478859 0.000000 -1.472444
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24 C 2 Z 0.000000 -0.659614 -0.434131 0.000000 -0.934588
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27 C 2 ZZ 0.000000 -0.138523 0.049467 0.000000 0.168100
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28 C 2 XY 0.197711 0.000000 0.000000 0.044570 0.000000
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33 C 3 S 0.000000 1.102471 -2.699979 0.000000 2.738746
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34 C 3 X -0.292127 0.000000 0.000000 0.137737 0.000000
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35 C 3 Y 0.000000 -0.278089 0.217157 0.000000 0.025687
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36 C 3 Z 0.000000 0.295140 0.204511 0.000000 -0.129482
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37 C 3 X 0.257490 0.000000 0.000000 -0.141735 0.000000
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38 C 3 Y 0.000000 0.087449 -0.932858 0.000000 1.237150
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39 C 3 Z 0.000000 -1.218870 -0.690894 0.000000 -0.492460
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40 C 3 XX 0.000000 -0.052119 -0.057850 0.000000 0.021640
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41 C 3 YY 0.000000 -0.028143 0.139346 0.000000 0.052663
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42 C 3 ZZ 0.000000 0.080261 -0.081496 0.000000 -0.074302
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43 C 3 XY -0.110713 0.000000 0.000000 0.458460 0.000000
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44 C 3 XZ 0.370102 0.000000 0.000000 0.070615 0.000000
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45 C 3 YZ 0.000000 0.078345 -0.144658 0.000000 0.152123
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46 C 4 S 0.000000 -0.036713 0.260509 0.000000 0.365245
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47 C 4 S 0.000000 -0.224628 1.169555 0.000000 1.631494
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48 C 4 S 0.000000 -1.102471 -2.699979 0.000000 -2.738746
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49 C 4 X -0.292127 0.000000 0.000000 0.137737 0.000000
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50 C 4 Y 0.000000 -0.278089 -0.217157 0.000000 0.025687
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51 C 4 Z 0.000000 -0.295140 0.204511 0.000000 0.129482
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52 C 4 X 0.257490 0.000000 0.000000 -0.141735 0.000000
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53 C 4 Y 0.000000 0.087449 0.932858 0.000000 1.237150
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54 C 4 Z 0.000000 1.218870 -0.690894 0.000000 0.492460
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55 C 4 XX 0.000000 0.052119 -0.057850 0.000000 -0.021640
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56 C 4 YY 0.000000 0.028143 0.139346 0.000000 -0.052663
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57 C 4 ZZ 0.000000 -0.080261 -0.081496 0.000000 0.074302
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58 C 4 XY 0.110713 0.000000 0.000000 -0.458460 0.000000
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59 C 4 XZ 0.370102 0.000000 0.000000 0.070615 0.000000
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60 C 4 YZ 0.000000 0.078345 0.144658 0.000000 0.152123
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61 S 5 S 0.000000 0.000000 0.032303 0.000000 0.000000
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62 S 5 S 0.000000 0.000000 0.233389 0.000000 0.000000
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63 S 5 S 0.000000 0.000000 0.606734 0.000000 0.000000
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64 S 5 S 0.000000 0.000000 -0.939121 0.000000 0.000000
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65 S 5 X 0.028341 0.000000 0.000000 -0.014055 0.000000
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66 S 5 Y 0.000000 0.018207 0.000000 0.000000 -0.066641
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67 S 5 Z 0.000000 0.000000 0.007051 0.000000 0.000000
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68 S 5 X 0.226887 0.000000 0.000000 -0.069464 0.000000
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69 S 5 Y 0.000000 0.064817 0.000000 0.000000 -0.370469
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70 S 5 Z 0.000000 0.000000 -0.053743 0.000000 0.000000
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71 S 5 X -0.344860 0.000000 0.000000 0.188401 0.000000
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72 S 5 Y 0.000000 0.157982 0.000000 0.000000 0.288191
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73 S 5 Z 0.000000 0.000000 0.100339 0.000000 0.000000
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74 S 5 XX 0.000000 0.000000 -0.117525 0.000000 0.000000
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79 S 5 YZ 0.000000 -0.594101 0.000000 0.000000 -0.204646
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80 H 6 S 0.000000 -0.908857 -1.000993 0.000000 0.933032
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81 H 6 S 0.000000 -0.196878 0.001412 0.000000 0.106562
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83 H 6 Y 0.000000 -0.045218 0.000720 0.000000 0.031675
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84 H 6 Z 0.000000 -0.035717 0.048951 0.000000 0.028881
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88 H 7 Y 0.000000 -0.045218 -0.000720 0.000000 0.031675
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90 H 8 S 0.000000 -0.582642 0.146783 0.000000 -0.925780
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92 H 8 X -0.188856 0.000000 0.000000 0.144074 0.000000
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93 H 8 Y 0.000000 -0.057311 -0.043680 0.000000 -0.010329
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94 H 8 Z 0.000000 -0.066758 0.029708 0.000000 0.007385
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95 H 9 S 0.000000 0.582642 0.146783 0.000000 0.925780
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96 H 9 S 0.000000 0.207461 0.120397 0.000000 0.212510
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99 H 9 Z 0.000000 0.066758 0.029708 0.000000 -0.007385
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|
|
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61 62 63 64 65
|
|
1.2845 1.3163 1.3554 1.4142 1.5265
|
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A A A A A
|
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2 C 1 S 0.000000 0.267334 -0.976478 1.581459 0.000000
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3 C 1 S 0.000000 -2.148326 -0.855455 -4.901115 0.000000
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4 C 1 X 0.236670 0.000000 0.000000 0.000000 -0.086053
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5 C 1 Y 0.000000 0.520234 0.614032 -0.184163 0.000000
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6 C 1 Z 0.000000 -0.220328 -0.156303 0.116295 0.000000
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7 C 1 X -0.332816 0.000000 0.000000 0.000000 -0.300937
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8 C 1 Y 0.000000 0.020931 -0.163505 3.403072 0.000000
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9 C 1 Z 0.000000 -0.053471 0.048788 0.561318 0.000000
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10 C 1 XX 0.000000 -0.161788 0.071867 -0.024478 0.000000
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11 C 1 YY 0.000000 0.122572 -0.021895 -0.014767 0.000000
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12 C 1 ZZ 0.000000 0.039216 -0.049972 0.039245 0.000000
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13 C 1 XY 0.307158 0.000000 0.000000 0.000000 0.405010
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14 C 1 XZ 0.210177 0.000000 0.000000 0.000000 -0.357761
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15 C 1 YZ 0.000000 0.073132 -0.070963 -0.126262 0.000000
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16 C 2 S 0.000000 0.098054 0.171572 0.391601 0.000000
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17 C 2 S 0.000000 0.267334 0.976478 1.581459 0.000000
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18 C 2 S 0.000000 -2.148326 0.855455 -4.901115 0.000000
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19 C 2 X -0.236670 0.000000 0.000000 0.000000 0.086053
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20 C 2 Y 0.000000 -0.520234 0.614032 0.184163 0.000000
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21 C 2 Z 0.000000 -0.220328 0.156303 0.116295 0.000000
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22 C 2 X 0.332816 0.000000 0.000000 0.000000 0.300937
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23 C 2 Y 0.000000 -0.020931 -0.163505 -3.403072 0.000000
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24 C 2 Z 0.000000 -0.053471 -0.048788 0.561318 0.000000
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25 C 2 XX 0.000000 -0.161788 -0.071867 -0.024478 0.000000
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26 C 2 YY 0.000000 0.122572 0.021895 -0.014767 0.000000
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27 C 2 ZZ 0.000000 0.039216 0.049972 0.039245 0.000000
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28 C 2 XY 0.307158 0.000000 0.000000 0.000000 0.405010
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29 C 2 XZ -0.210177 0.000000 0.000000 0.000000 0.357761
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30 C 2 YZ 0.000000 -0.073132 -0.070963 0.126262 0.000000
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31 C 3 S 0.000000 -0.032637 -0.026119 -0.189004 0.000000
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32 C 3 S 0.000000 -0.097880 0.032816 -0.721594 0.000000
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33 C 3 S 0.000000 0.708872 1.634695 2.488908 0.000000
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34 C 3 X 0.223722 0.000000 0.000000 0.000000 -0.110312
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35 C 3 Y 0.000000 0.106371 -0.163038 0.360339 0.000000
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36 C 3 Z 0.000000 0.062449 0.096673 0.134055 0.000000
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37 C 3 X -0.245945 0.000000 0.000000 0.000000 0.284212
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38 C 3 Y 0.000000 0.251685 -1.055160 -1.301849 0.000000
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39 C 3 Z 0.000000 -0.195726 2.003743 1.996205 0.000000
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40 C 3 XX 0.000000 -0.167584 0.003997 0.037331 0.000000
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41 C 3 YY 0.000000 0.094539 0.033696 -0.206174 0.000000
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42 C 3 ZZ 0.000000 0.073045 -0.037693 0.168843 0.000000
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43 C 3 XY 0.053990 0.000000 0.000000 0.000000 0.166036
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44 C 3 XZ -0.261364 0.000000 0.000000 0.000000 0.199448
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45 C 3 YZ 0.000000 -0.025542 -0.109967 -0.049589 0.000000
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46 C 4 S 0.000000 -0.032637 0.026119 -0.189004 0.000000
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47 C 4 S 0.000000 -0.097880 -0.032816 -0.721594 0.000000
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48 C 4 S 0.000000 0.708872 -1.634695 2.488908 0.000000
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49 C 4 X -0.223722 0.000000 0.000000 0.000000 0.110312
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50 C 4 Y 0.000000 -0.106371 -0.163038 -0.360339 0.000000
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51 C 4 Z 0.000000 0.062449 -0.096673 0.134055 0.000000
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52 C 4 X 0.245945 0.000000 0.000000 0.000000 -0.284212
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53 C 4 Y 0.000000 -0.251685 -1.055160 1.301849 0.000000
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54 C 4 Z 0.000000 -0.195726 -2.003743 1.996205 0.000000
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55 C 4 XX 0.000000 -0.167584 -0.003997 0.037331 0.000000
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56 C 4 YY 0.000000 0.094539 -0.033696 -0.206174 0.000000
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57 C 4 ZZ 0.000000 0.073045 0.037693 0.168843 0.000000
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58 C 4 XY 0.053990 0.000000 0.000000 0.000000 0.166036
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59 C 4 XZ 0.261364 0.000000 0.000000 0.000000 -0.199448
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60 C 4 YZ 0.000000 0.025542 -0.109967 0.049589 0.000000
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61 S 5 S 0.000000 -0.194126 0.000000 -0.090642 0.000000
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62 S 5 S 0.000000 -1.404149 0.000000 -0.639072 0.000000
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63 S 5 S 0.000000 -3.424405 0.000000 -1.440799 0.000000
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64 S 5 S 0.000000 5.637152 0.000000 5.033334 0.000000
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65 S 5 X 0.000000 0.000000 0.000000 0.000000 0.000000
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66 S 5 Y 0.000000 0.000000 -0.033968 0.000000 0.000000
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67 S 5 Z 0.000000 0.083860 0.000000 -0.108455 0.000000
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68 S 5 X 0.000000 0.000000 0.000000 0.000000 0.000000
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69 S 5 Y 0.000000 0.000000 -0.074165 0.000000 0.000000
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70 S 5 Z 0.000000 0.459642 0.000000 -0.714154 0.000000
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71 S 5 X 0.000000 0.000000 0.000000 0.000000 0.000000
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72 S 5 Y 0.000000 0.000000 0.891130 0.000000 0.000000
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73 S 5 Z 0.000000 -2.043124 0.000000 -1.402203 0.000000
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74 S 5 XX 0.000000 -0.716326 0.000000 -0.022833 0.000000
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75 S 5 YY 0.000000 0.287384 0.000000 -0.391916 0.000000
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76 S 5 ZZ 0.000000 0.428942 0.000000 0.414749 0.000000
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77 S 5 XY 0.050563 0.000000 0.000000 0.000000 0.582872
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78 S 5 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
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79 S 5 YZ 0.000000 0.000000 -0.871450 0.000000 0.000000
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80 H 6 S 0.000000 -0.036492 0.299155 -0.892327 0.000000
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81 H 6 S 0.000000 0.256771 -0.139442 -0.382030 0.000000
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82 H 6 X 0.254780 0.000000 0.000000 0.000000 0.184498
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83 H 6 Y 0.000000 -0.051543 0.009597 -0.146553 0.000000
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84 H 6 Z 0.000000 -0.071585 -0.109460 -0.097931 0.000000
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85 H 7 S 0.000000 -0.036492 -0.299155 -0.892327 0.000000
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86 H 7 S 0.000000 0.256771 0.139442 -0.382030 0.000000
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87 H 7 X -0.254780 0.000000 0.000000 0.000000 -0.184498
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88 H 7 Y 0.000000 0.051543 0.009597 0.146553 0.000000
|
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89 H 7 Z 0.000000 -0.071585 0.109460 -0.097931 0.000000
|
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90 H 8 S 0.000000 -0.527851 0.920731 0.675954 0.000000
|
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91 H 8 S 0.000000 0.089373 0.232154 0.339013 0.000000
|
|
92 H 8 X 0.209830 0.000000 0.000000 0.000000 -0.199138
|
|
93 H 8 Y 0.000000 0.002487 0.099898 0.014823 0.000000
|
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94 H 8 Z 0.000000 0.030411 -0.071789 -0.111828 0.000000
|
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95 H 9 S 0.000000 -0.527851 -0.920731 0.675954 0.000000
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96 H 9 S 0.000000 0.089373 -0.232154 0.339013 0.000000
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97 H 9 X -0.209830 0.000000 0.000000 0.000000 0.199138
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98 H 9 Y 0.000000 -0.002487 0.099898 -0.014823 0.000000
|
|
99 H 9 Z 0.000000 0.030411 0.071789 -0.111828 0.000000
|
|
|
|
66 67 68 69 70
|
|
1.5357 1.5922 1.6387 1.7477 1.7569
|
|
A A A A A
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71 72 73 74 75
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1.8270 1.8462 1.8758 1.9280 1.9434
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24 C 2 Z 0.658097 -1.256239 0.000000 -0.989024 0.000000
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25 C 2 XX 0.299058 0.048436 0.000000 0.335713 0.000000
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33 C 3 S -0.490216 0.854809 0.000000 -0.773407 0.000000
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34 C 3 X 0.000000 0.000000 0.069119 0.000000 -0.418562
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35 C 3 Y -0.307787 0.012357 0.000000 0.013417 0.000000
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36 C 3 Z 0.282629 0.299167 0.000000 -0.046279 0.000000
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38 C 3 Y 1.183833 -0.322781 0.000000 -0.946452 0.000000
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39 C 3 Z -0.708197 -0.969173 0.000000 -0.086495 0.000000
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40 C 3 XX 0.362505 0.048530 0.000000 0.059991 0.000000
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42 C 3 ZZ -0.074275 -0.136817 0.000000 -0.011132 0.000000
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49 C 4 X 0.000000 0.000000 0.069119 0.000000 -0.418562
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51 C 4 Z 0.282629 -0.299167 0.000000 -0.046279 0.000000
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55 C 4 XX 0.362505 -0.048530 0.000000 0.059991 0.000000
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56 C 4 YY -0.288230 -0.088288 0.000000 -0.048859 0.000000
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57 C 4 ZZ -0.074275 0.136817 0.000000 -0.011132 0.000000
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58 C 4 XY 0.000000 0.000000 -0.133235 0.000000 0.405467
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59 C 4 XZ 0.000000 0.000000 0.543856 0.000000 -0.050449
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60 C 4 YZ 0.187797 -0.104903 0.000000 0.092896 0.000000
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61 S 5 S -0.023960 0.000000 0.000000 -0.078826 0.000000
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63 S 5 S -0.303748 0.000000 0.000000 -0.917962 0.000000
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64 S 5 S 0.236601 0.000000 0.000000 4.124828 0.000000
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67 S 5 Z -0.001462 0.000000 0.000000 -0.140778 0.000000
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92 H 8 X 0.000000 0.000000 0.334720 0.000000 0.579581
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93 H 8 Y -0.188272 0.291542 0.000000 0.369198 0.000000
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76 77 78 79 80
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1.9666 2.0193 2.0283 2.0951 2.1039
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2 C 1 S -0.481981 0.000000 -1.152764 0.997382 -1.098787
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3 C 1 S -0.116278 0.000000 -0.055668 0.145971 3.230958
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4 C 1 X 0.000000 -0.245703 0.000000 0.000000 0.000000
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5 C 1 Y 0.056849 0.000000 0.089684 -0.152351 0.008090
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6 C 1 Z -0.109096 0.000000 0.421805 -0.791837 0.004239
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7 C 1 X 0.000000 0.036475 0.000000 0.000000 0.000000
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8 C 1 Y 0.544312 0.000000 -1.361664 -0.001050 -0.508555
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9 C 1 Z 0.138793 0.000000 1.623586 -0.396278 -1.457496
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10 C 1 XX 0.020751 0.000000 -0.422287 -0.216151 -0.400470
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11 C 1 YY 0.373108 0.000000 0.273188 -0.113614 0.355918
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12 C 1 ZZ -0.393860 0.000000 0.149099 0.329765 0.044551
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17 C 2 S 0.481981 0.000000 1.152764 0.997382 1.098787
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18 C 2 S 0.116278 0.000000 0.055668 0.145971 -3.230958
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19 C 2 X 0.000000 0.245703 0.000000 0.000000 0.000000
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20 C 2 Y 0.056849 0.000000 0.089684 0.152351 0.008090
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21 C 2 Z 0.109096 0.000000 -0.421805 -0.791837 -0.004239
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22 C 2 X 0.000000 -0.036475 0.000000 0.000000 0.000000
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23 C 2 Y 0.544312 0.000000 -1.361664 0.001050 -0.508555
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24 C 2 Z -0.138793 0.000000 -1.623586 -0.396278 1.457496
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26 C 2 YY -0.373108 0.000000 -0.273188 -0.113614 -0.355918
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27 C 2 ZZ 0.393860 0.000000 -0.149099 0.329765 -0.044551
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29 C 2 XZ 0.000000 0.148871 0.000000 0.000000 0.000000
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30 C 2 YZ 0.281941 0.000000 -0.330477 0.115536 -0.175657
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31 C 3 S -0.125988 0.000000 -0.103980 -0.005679 -0.025074
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32 C 3 S -0.584910 0.000000 -0.391936 -0.200742 0.104927
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33 C 3 S 0.922431 0.000000 0.279148 -1.130457 1.192865
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34 C 3 X 0.000000 -0.191825 0.000000 0.000000 0.000000
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35 C 3 Y 0.551413 0.000000 0.136597 -0.366170 -0.845349
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36 C 3 Z 0.286188 0.000000 0.021948 -0.411645 -0.116648
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37 C 3 X 0.000000 -0.002657 0.000000 0.000000 0.000000
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38 C 3 Y -0.315050 0.000000 1.951128 -0.045056 -2.328574
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39 C 3 Z 0.028983 0.000000 2.099082 -0.460868 -1.201807
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40 C 3 XX -0.013827 0.000000 -0.152217 0.357724 -0.483275
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41 C 3 YY -0.196820 0.000000 -0.022979 0.132618 0.764029
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42 C 3 ZZ 0.210647 0.000000 0.175196 -0.490342 -0.280754
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45 C 3 YZ -0.182269 0.000000 0.068770 -0.511215 -0.079787
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46 C 4 S 0.125988 0.000000 0.103980 -0.005679 0.025074
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47 C 4 S 0.584910 0.000000 0.391936 -0.200742 -0.104927
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|
|
96 H 9 S -0.116186 0.000000 -0.553239 0.238648 0.139751
|
|
97 H 9 X 0.000000 -0.563748 0.000000 0.000000 0.000000
|
|
98 H 9 Y -0.145391 0.000000 0.343502 -0.566655 0.158481
|
|
99 H 9 Z 0.335615 0.000000 0.334330 -0.599217 -0.522134
|
|
|
|
91 92 93 94
|
|
2.8799 2.9674 3.0756 3.5948
|
|
A A A A
|
|
1 C 1 S 0.000158 -0.396548 -0.088927 0.016520
|
|
2 C 1 S 0.145436 -1.651239 -0.597097 -0.082197
|
|
3 C 1 S 0.680703 1.771891 -1.437388 -1.376872
|
|
4 C 1 X 0.000000 0.000000 0.000000 0.000000
|
|
5 C 1 Y 1.163582 -0.090432 -0.696252 -0.350510
|
|
6 C 1 Z 0.512881 0.597680 -0.266133 -0.312130
|
|
7 C 1 X 0.000000 0.000000 0.000000 0.000000
|
|
8 C 1 Y -0.017481 -0.214919 0.341088 0.227906
|
|
9 C 1 Z -0.253574 -0.789087 0.247590 0.302903
|
|
10 C 1 XX -0.341341 0.069148 0.473277 0.327865
|
|
11 C 1 YY 0.595005 -0.105719 -0.899733 -0.824353
|
|
12 C 1 ZZ -0.253664 0.036572 0.426456 0.496488
|
|
13 C 1 XY 0.000000 0.000000 0.000000 0.000000
|
|
14 C 1 XZ 0.000000 0.000000 0.000000 0.000000
|
|
15 C 1 YZ 0.232226 -0.711012 -0.593722 -0.731499
|
|
16 C 2 S -0.000158 0.396548 -0.088927 -0.016520
|
|
17 C 2 S -0.145436 1.651239 -0.597097 0.082197
|
|
18 C 2 S -0.680703 -1.771891 -1.437388 1.376872
|
|
19 C 2 X 0.000000 0.000000 0.000000 0.000000
|
|
20 C 2 Y 1.163582 -0.090432 0.696252 -0.350510
|
|
21 C 2 Z -0.512881 -0.597680 -0.266133 0.312130
|
|
22 C 2 X 0.000000 0.000000 0.000000 0.000000
|
|
23 C 2 Y -0.017481 -0.214919 -0.341088 0.227906
|
|
24 C 2 Z 0.253574 0.789087 0.247590 -0.302903
|
|
25 C 2 XX 0.341341 -0.069148 0.473277 -0.327865
|
|
26 C 2 YY -0.595005 0.105719 -0.899733 0.824353
|
|
27 C 2 ZZ 0.253664 -0.036572 0.426456 -0.496488
|
|
28 C 2 XY 0.000000 0.000000 0.000000 0.000000
|
|
29 C 2 XZ 0.000000 0.000000 0.000000 0.000000
|
|
30 C 2 YZ 0.232226 -0.711012 0.593722 -0.731499
|
|
31 C 3 S -0.049810 -0.134196 0.106224 0.034622
|
|
32 C 3 S -0.077833 -0.603634 0.604068 0.373118
|
|
33 C 3 S 1.486867 0.151244 0.911129 2.108054
|
|
34 C 3 X 0.000000 0.000000 0.000000 0.000000
|
|
35 C 3 Y 0.717304 0.573644 0.277199 0.508115
|
|
36 C 3 Z -0.511574 0.583746 -0.610718 -0.424062
|
|
37 C 3 X 0.000000 0.000000 0.000000 0.000000
|
|
38 C 3 Y -0.888360 -0.960056 0.096115 -0.403805
|
|
39 C 3 Z 0.098830 -0.776138 0.400594 0.411318
|
|
40 C 3 XX -0.297150 0.050976 -0.391608 -0.519068
|
|
41 C 3 YY -0.276351 -0.961041 -0.252820 -0.306865
|
|
42 C 3 ZZ 0.573501 0.910065 0.644427 0.825933
|
|
43 C 3 XY 0.000000 0.000000 0.000000 0.000000
|
|
44 C 3 XZ 0.000000 0.000000 0.000000 0.000000
|
|
45 C 3 YZ -0.070515 0.685991 -0.593198 -1.589745
|
|
46 C 4 S 0.049810 0.134196 0.106224 -0.034622
|
|
47 C 4 S 0.077833 0.603634 0.604068 -0.373118
|
|
48 C 4 S -1.486867 -0.151244 0.911129 -2.108054
|
|
49 C 4 X 0.000000 0.000000 0.000000 0.000000
|
|
50 C 4 Y 0.717304 0.573644 -0.277199 0.508115
|
|
51 C 4 Z 0.511574 -0.583746 -0.610718 0.424062
|
|
52 C 4 X 0.000000 0.000000 0.000000 0.000000
|
|
53 C 4 Y -0.888360 -0.960056 -0.096115 -0.403805
|
|
54 C 4 Z -0.098830 0.776138 0.400594 -0.411318
|
|
55 C 4 XX 0.297150 -0.050976 -0.391608 0.519068
|
|
56 C 4 YY 0.276351 0.961041 -0.252820 0.306865
|
|
57 C 4 ZZ -0.573501 -0.910065 0.644427 -0.825933
|
|
58 C 4 XY 0.000000 0.000000 0.000000 0.000000
|
|
59 C 4 XZ 0.000000 0.000000 0.000000 0.000000
|
|
60 C 4 YZ -0.070515 0.685991 0.593198 -1.589745
|
|
61 S 5 S 0.000000 0.000000 -0.028382 0.000000
|
|
62 S 5 S 0.000000 0.000000 -0.206193 0.000000
|
|
63 S 5 S 0.000000 0.000000 -0.473897 0.000000
|
|
64 S 5 S 0.000000 0.000000 1.100160 0.000000
|
|
65 S 5 X 0.000000 0.000000 0.000000 0.000000
|
|
66 S 5 Y 0.007817 -0.075925 0.000000 -0.031985
|
|
67 S 5 Z 0.000000 0.000000 -0.012558 0.000000
|
|
68 S 5 X 0.000000 0.000000 0.000000 0.000000
|
|
69 S 5 Y 0.076839 -0.514692 0.000000 -0.276357
|
|
70 S 5 Z 0.000000 0.000000 -0.154321 0.000000
|
|
71 S 5 X 0.000000 0.000000 0.000000 0.000000
|
|
72 S 5 Y -0.015299 0.343713 0.000000 0.226674
|
|
73 S 5 Z 0.000000 0.000000 -0.314690 0.000000
|
|
74 S 5 XX 0.000000 0.000000 -0.078585 0.000000
|
|
75 S 5 YY 0.000000 0.000000 -0.197380 0.000000
|
|
76 S 5 ZZ 0.000000 0.000000 0.275965 0.000000
|
|
77 S 5 XY 0.000000 0.000000 0.000000 0.000000
|
|
78 S 5 XZ 0.000000 0.000000 0.000000 0.000000
|
|
79 S 5 YZ -0.051114 0.298518 0.000000 0.132619
|
|
80 H 6 S -1.699189 0.671422 1.990718 1.582362
|
|
81 H 6 S 0.402596 -0.199077 -0.718361 -0.650857
|
|
82 H 6 X 0.000000 0.000000 0.000000 0.000000
|
|
83 H 6 Y 0.833490 -0.408175 -0.850970 -0.577547
|
|
84 H 6 Z 0.263600 0.160217 -0.164481 -0.010262
|
|
85 H 7 S 1.699189 -0.671422 1.990718 -1.582362
|
|
86 H 7 S -0.402596 0.199077 -0.718361 0.650857
|
|
87 H 7 X 0.000000 0.000000 0.000000 0.000000
|
|
88 H 7 Y 0.833490 -0.408175 0.850970 -0.577547
|
|
89 H 7 Z -0.263600 -0.160217 -0.164481 0.010262
|
|
90 H 8 S -1.038309 0.450868 -1.617264 -2.572473
|
|
91 H 8 S 0.333241 -0.168206 0.589243 1.128066
|
|
92 H 8 X 0.000000 0.000000 0.000000 0.000000
|
|
93 H 8 Y 0.520528 0.418564 0.531279 0.512126
|
|
94 H 8 Z -0.350960 0.589696 -0.521822 -0.782633
|
|
95 H 9 S 1.038309 -0.450868 -1.617264 2.572473
|
|
96 H 9 S -0.333241 0.168206 0.589243 -1.128066
|
|
97 H 9 X 0.000000 0.000000 0.000000 0.000000
|
|
98 H 9 Y 0.520528 0.418564 -0.531279 0.512126
|
|
99 H 9 Z 0.350960 -0.589696 -0.521822 0.782633
|
|
...... END OF RHF CALCULATION ......
|
|
STEP CPU TIME = 1.31 TOTAL CPU TIME = 5.0 ( 0.1 MIN)
|
|
TOTAL WALL CLOCK TIME= 5.2 SECONDS, CPU UTILIZATION IS 96.35%
|
|
|
|
----------------------------------------------------------------
|
|
PROPERTY VALUES FOR THE RHF SELF-CONSISTENT FIELD WAVEFUNCTION
|
|
----------------------------------------------------------------
|
|
|
|
---------------------------------------
|
|
MULLIKEN AND LOWDIN POPULATION ANALYSES
|
|
---------------------------------------
|
|
|
|
----- POPULATIONS IN EACH AO -----
|
|
MULLIKEN LOWDIN
|
|
1 C 1 S 2.00292 1.94925
|
|
2 C 1 S 1.45208 0.50293
|
|
3 C 1 S -0.27360 0.21034
|
|
4 C 1 X 1.02643 0.74279
|
|
5 C 1 Y 1.14143 0.82481
|
|
6 C 1 Z 1.10897 0.77493
|
|
7 C 1 X 0.04211 0.30310
|
|
8 C 1 Y -0.21937 0.25243
|
|
9 C 1 Z -0.20441 0.20314
|
|
10 C 1 XX 0.01535 0.07767
|
|
11 C 1 YY 0.00790 0.20871
|
|
12 C 1 ZZ 0.00658 0.18755
|
|
13 C 1 XY 0.01760 0.01087
|
|
14 C 1 XZ 0.02827 0.03605
|
|
15 C 1 YZ 0.00000 0.08145
|
|
16 C 2 S 2.00292 1.94925
|
|
17 C 2 S 1.45208 0.50293
|
|
18 C 2 S -0.27360 0.21034
|
|
19 C 2 X 1.02643 0.74279
|
|
20 C 2 Y 1.14143 0.82481
|
|
21 C 2 Z 1.10897 0.77493
|
|
22 C 2 X 0.04211 0.30310
|
|
23 C 2 Y -0.21937 0.25243
|
|
24 C 2 Z -0.20441 0.20314
|
|
25 C 2 XX 0.01535 0.07767
|
|
26 C 2 YY 0.00790 0.20871
|
|
27 C 2 ZZ 0.00658 0.18755
|
|
28 C 2 XY 0.01760 0.01087
|
|
29 C 2 XZ 0.02827 0.03605
|
|
30 C 2 YZ 0.00000 0.08145
|
|
31 C 3 S 2.00322 1.94331
|
|
32 C 3 S 1.43000 0.48003
|
|
33 C 3 S -0.32247 0.19377
|
|
34 C 3 X 0.99677 0.70015
|
|
35 C 3 Y 1.14564 0.79275
|
|
36 C 3 Z 1.16476 0.82387
|
|
37 C 3 X 0.00361 0.27401
|
|
38 C 3 Y -0.22734 0.19535
|
|
39 C 3 Z -0.27242 0.22365
|
|
40 C 3 XX 0.01992 0.07165
|
|
41 C 3 YY 0.01073 0.19461
|
|
42 C 3 ZZ 0.01239 0.21065
|
|
43 C 3 XY 0.01141 0.02724
|
|
44 C 3 XZ 0.02795 0.02153
|
|
45 C 3 YZ 0.00000 0.08893
|
|
46 C 4 S 2.00322 1.94331
|
|
47 C 4 S 1.43000 0.48003
|
|
48 C 4 S -0.32247 0.19377
|
|
49 C 4 X 0.99677 0.70015
|
|
50 C 4 Y 1.14564 0.79275
|
|
51 C 4 Z 1.16476 0.82387
|
|
52 C 4 X 0.00361 0.27401
|
|
53 C 4 Y -0.22734 0.19535
|
|
54 C 4 Z -0.27242 0.22365
|
|
55 C 4 XX 0.01992 0.07165
|
|
56 C 4 YY 0.01073 0.19461
|
|
57 C 4 ZZ 0.01239 0.21065
|
|
58 C 4 XY 0.01141 0.02724
|
|
59 C 4 XZ 0.02795 0.02153
|
|
60 C 4 YZ 0.00000 0.08893
|
|
61 S 5 S 2.00005 1.99790
|
|
62 S 5 S 2.00663 1.90703
|
|
63 S 5 S 1.82458 0.74226
|
|
64 S 5 S -0.05622 0.36787
|
|
65 S 5 X 1.99981 1.99344
|
|
66 S 5 Y 2.00033 1.99043
|
|
67 S 5 Z 2.00000 1.99055
|
|
68 S 5 X 1.70974 1.19053
|
|
69 S 5 Y 1.17468 0.69598
|
|
70 S 5 Z 1.50268 0.98121
|
|
71 S 5 X -0.00894 0.46813
|
|
72 S 5 Y -0.26735 0.20125
|
|
73 S 5 Z -0.17045 0.34523
|
|
74 S 5 XX 0.01468 0.19689
|
|
75 S 5 YY 0.01776 0.20605
|
|
76 S 5 ZZ 0.02800 0.20948
|
|
77 S 5 XY 0.01151 0.03339
|
|
78 S 5 XZ 0.07094 0.01068
|
|
79 S 5 YZ 0.00000 0.08079
|
|
80 H 6 S 1.27083 0.59696
|
|
81 H 6 S -0.36202 0.11936
|
|
82 H 6 X 0.00671 0.01910
|
|
83 H 6 Y 0.02221 0.04655
|
|
84 H 6 Z 0.00505 0.01433
|
|
85 H 7 S 1.27083 0.59696
|
|
86 H 7 S -0.36202 0.11936
|
|
87 H 7 X 0.00671 0.01910
|
|
88 H 7 Y 0.02221 0.04655
|
|
89 H 7 Z 0.00505 0.01433
|
|
90 H 8 S 1.28198 0.59676
|
|
91 H 8 S -0.34335 0.12133
|
|
92 H 8 X 0.00632 0.01708
|
|
93 H 8 Y 0.00985 0.02280
|
|
94 H 8 Z 0.01676 0.03367
|
|
95 H 9 S 1.28198 0.59676
|
|
96 H 9 S -0.34335 0.12133
|
|
97 H 9 X 0.00632 0.01708
|
|
98 H 9 Y 0.00985 0.02280
|
|
99 H 9 Z 0.01676 0.03367
|
|
|
|
----- MULLIKEN ATOMIC OVERLAP POPULATIONS -----
|
|
(OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2)
|
|
|
|
1 2 3 4 5
|
|
|
|
1 4.9741200
|
|
2 -0.1235138 4.9741200
|
|
3 0.5912470 -0.0684872 4.7049953
|
|
4 -0.0684872 0.5912470 0.5045724 4.7049953
|
|
5 0.3881844 0.3881844 -0.1108461 -0.1108461 15.3550714
|
|
6 0.4180495 0.0025334 -0.0148212 0.0039723 -0.0308147
|
|
7 0.0025334 0.4180495 0.0039723 -0.0148212 -0.0308147
|
|
8 -0.0356264 0.0057586 0.4275694 -0.0340166 0.0051568
|
|
9 0.0057586 -0.0356264 -0.0340166 0.4275694 0.0051568
|
|
|
|
6 7 8 9
|
|
|
|
6 0.5690278
|
|
7 -0.0000663 0.5690278
|
|
8 -0.0049830 -0.0001258 0.6120372
|
|
9 -0.0001258 -0.0049830 -0.0042093 0.6120372
|
|
|
|
TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS
|
|
ATOM MULL.POP. CHARGE LOW.POP. CHARGE
|
|
1 C 6.152266 -0.152266 6.366017 -0.366017
|
|
2 C 6.152266 -0.152266 6.366017 -0.366017
|
|
3 C 6.004185 -0.004185 6.241497 -0.241497
|
|
4 C 6.004185 -0.004185 6.241497 -0.241497
|
|
5 S 15.858432 0.141568 15.609089 0.390911
|
|
6 H 0.942772 0.057228 0.796298 0.203702
|
|
7 H 0.942772 0.057228 0.796298 0.203702
|
|
8 H 0.971561 0.028439 0.791644 0.208356
|
|
9 H 0.971561 0.028439 0.791644 0.208356
|
|
|
|
MULLIKEN SPHERICAL HARMONIC POPULATIONS
|
|
ATOM S P D F G H I TOTAL
|
|
1 C 3.18 2.90 0.08 0.00 0.00 0.00 0.00 6.15
|
|
2 C 3.18 2.90 0.08 0.00 0.00 0.00 0.00 6.15
|
|
3 C 3.11 2.81 0.08 0.00 0.00 0.00 0.00 6.00
|
|
4 C 3.11 2.81 0.08 0.00 0.00 0.00 0.00 6.00
|
|
5 S 5.78 9.94 0.14 0.00 0.00 0.00 0.00 15.86
|
|
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 0.94 0.03 0.00 0.00 0.00 0.00 0.00 0.97
|
|
9 H 0.94 0.03 0.00 0.00 0.00 0.00 0.00 0.97
|
|
|
|
-------------------------------
|
|
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 2.470 0.071 1 3 1.366 1.664 1 5 1.723 1.178
|
|
1 6 1.075 0.978 2 4 1.366 1.664 2 5 1.723 1.178
|
|
2 7 1.075 0.978 3 4 1.422 1.258 3 8 1.078 0.985
|
|
4 9 1.078 0.985
|
|
|
|
TOTAL BONDED FREE
|
|
ATOM VALENCE VALENCE VALENCE
|
|
1 C 3.894 3.894 0.000
|
|
2 C 3.894 3.894 -0.000
|
|
3 C 3.950 3.950 0.000
|
|
4 C 3.950 3.950 -0.000
|
|
5 S 2.446 2.446 -0.000
|
|
6 H 0.995 0.995 0.000
|
|
7 H 0.995 0.995 -0.000
|
|
8 H 0.990 0.990 0.000
|
|
9 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 -0.718998 0.718998
|
|
...... END OF PROPERTY EVALUATION ......
|
|
STEP CPU TIME = 0.02 TOTAL CPU TIME = 5.0 ( 0.1 MIN)
|
|
TOTAL WALL CLOCK TIME= 5.3 SECONDS, CPU UTILIZATION IS 95.82%
|
|
|
|
---------------------------
|
|
COUPLED CLUSTER CALCULATION
|
|
---------------------------
|
|
CCTYP =CR-CC(Q)
|
|
TOTAL NUMBER OF MOS = 94
|
|
NUMBER OF OCCUPIED MOS = 22
|
|
NUMBER OF FROZEN CORE MOS = 9
|
|
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 = 9
|
|
NUMBER OF OCCUPIED MOLECULAR ORBITALS = 94
|
|
TOTAL NUMBER OF MOLECULAR ORBITALS = 94
|
|
TOTAL NUMBER OF ATOMIC ORBITALS = 99
|
|
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 = -643.2318965761
|
|
|
|
PLAN A: REQUIREMENTS FOR FULLY IN-MEMORY TRANSFORMATION:
|
|
# OF WORDS AVAILABLE = 40000000
|
|
# OF WORDS NEEDED = 41763455
|
|
|
|
PLAN B: REQUIREMENTS FOR THE SEGMENTED TRANSFORMATION:
|
|
MINIMUM= 599255 WORDS FOR 1 MOLECULAR ORBITAL PER PASS
|
|
MAXIMUM= 41763455 WORDS FOR ALL MOLECULAR ORBITALS IN 1 PASS
|
|
( 490050 EXTRA WORDS INCLUDES 1 EXTRA ORBITAL/PASS)
|
|
THIS RUN USES= 21181355 WORDS,
|
|
DISTRIBUTING 2 PASSES EACH CONTAINING 43 ORBITALS OVER 1 PROCESSORS.
|
|
|
|
CHOOSING SEGMENTED PARTIAL TRANSFORMATION...
|
|
PASS # 1 TOOK 1.74 SECONDS.
|
|
PASS # 2 TOOK 2.13 SECONDS.
|
|
TOTAL NUMBER OF TRANSFORMED 2E- INTEGRALS KEPT = 1738381
|
|
... END OF INTEGRAL TRANSFORMATION ...
|
|
STEP CPU TIME = 3.97 TOTAL CPU TIME = 9.0 ( 0.2 MIN)
|
|
TOTAL WALL CLOCK TIME= 9.3 SECONDS, CPU UTILIZATION IS 96.88%
|
|
|
|
-----------------------
|
|
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).
|
|
|
|
CCTYP = CR-CCL
|
|
P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL,
|
|
COMP. PHYS. COMMUN. 149, 71-96 (2002);
|
|
P. PIECUCH AND M. WLOCH, J. CHEM. PHYS. 123,
|
|
224105-1 - 224105-10 (2005).
|
|
|
|
CCTYP = CR-EOML
|
|
P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL,
|
|
COMP. PHYS. COMMUN. 149, 71-96 (2002);
|
|
P. PIECUCH, J. R. GOUR, AND M. WLOCH,
|
|
INT. J. QUANTUM CHEM. 109, 3268-3304 (2009);
|
|
K. KOWALSKI AND P. PIECUCH,
|
|
J. CHEM. PHYS. 120, 1715-1738 (2004).
|
|
|
|
IN ADDITION, THE USE OF CCPRP=.TRUE. IN $CCINP AND/OR THE USE
|
|
OF CCPRPE=.TRUE. IN $EOMINP SHOULD REFERENCE
|
|
|
|
M. WLOCH, J.R. GOUR, K. KOWALSKI, AND P. PIECUCH,
|
|
J. CHEM. PHYS. 122, 214107-1 - 214107-15 (2005).
|
|
*****************************************************************
|
|
|
|
|
|
THE FOLLOWING CALCULATIONS WILL BE PERFORMED:
|
|
CCSD
|
|
CCSD[T]
|
|
CCSD(T)
|
|
R-CCSD[T]
|
|
R-CCSD(T)
|
|
CR-CCSD[T]
|
|
CR-CCSD(T)
|
|
|
|
THE FOLLOWING ENERGY WILL BE CONSIDERED THE HIGHEST LEVEL: CR-CC(Q)
|
|
THE AVAILABLE REPLICATED MEMORY IS 40000000 WORDS.
|
|
CONVERGENCE THRESHOLD: 1.0E-07
|
|
MAXIMUM NUMBER OF ITERATIONS: 30
|
|
|
|
MEMORY TO BE USED IN CC INTEGRAL SORTING IS 27277104 WORDS.
|
|
THE MINIMUM MEMORY TO ACCOMPLISH SORTING IS 5255472 WORDS.
|
|
1738381 NON-ZERO TRANSFORMED 2E- INTEGRALS WERE SORTED INTO FILE 72:
|
|
1222 [IJ|KL] TYPE, 22938 [AJ|KL] TYPE,
|
|
63721 [AB|IJ] TYPE, 115497 [IA|BJ] TYPE,
|
|
640524 [AB|CI] TYPE, 894479 [AB|CD] TYPE.
|
|
TRANSFORMED INTEGRAL FILE 9 WAS READ 3 TIMES.
|
|
....... DONE WITH CC INTEGRAL PREPARATION .......
|
|
STEP CPU TIME = 0.89 TOTAL CPU TIME = 9.9 ( 0.2 MIN)
|
|
TOTAL WALL CLOCK TIME= 10.2 SECONDS, CPU UTILIZATION IS 97.06%
|
|
|
|
MEMORY REQUIRED FOR THE CCSD ITERATIONS IS 8924762 WORDS.
|
|
ITER: 1 CCSD CORR. ENERGY: -0.6707660890 CONV.: 9.1034E-03
|
|
ITER: 2 CCSD CORR. ENERGY: -0.6856683117 CONV.: -9.3355E-03
|
|
ITER: 3 CCSD CORR. ENERGY: -0.6875942251 CONV.: -2.7331E-03
|
|
ITER: 4 CCSD CORR. ENERGY: -0.6890032772 CONV.: 1.9312E-02
|
|
ITER: 5 CCSD CORR. ENERGY: -0.6890499581 CONV.: 1.9138E-02
|
|
ITER: 6 CCSD CORR. ENERGY: -0.6898571895 CONV.: 1.6287E-02
|
|
ITER: 7 CCSD CORR. ENERGY: -0.6923531985 CONV.: -7.5135E-03
|
|
ITER: 8 CCSD CORR. ENERGY: -0.6940923798 CONV.: -1.9958E-03
|
|
ITER: 9 CCSD CORR. ENERGY: -0.6944266261 CONV.: -2.1832E-04
|
|
ITER: 10 CCSD CORR. ENERGY: -0.6944536949 CONV.: -7.6247E-05
|
|
ITER: 11 CCSD CORR. ENERGY: -0.6944529841 CONV.: -2.1220E-05
|
|
ITER: 12 CCSD CORR. ENERGY: -0.6944558381 CONV.: 9.2745E-06
|
|
ITER: 13 CCSD CORR. ENERGY: -0.6944550475 CONV.: -3.4462E-06
|
|
ITER: 14 CCSD CORR. ENERGY: -0.6944552551 CONV.: -1.3817E-06
|
|
ITER: 15 CCSD CORR. ENERGY: -0.6944552707 CONV.: -6.7783E-07
|
|
ITER: 16 CCSD CORR. ENERGY: -0.6944553063 CONV.: -2.8313E-07
|
|
ITER: 17 CCSD CORR. ENERGY: -0.6944553202 CONV.: -1.6694E-07
|
|
ITER: 18 CCSD CORR. ENERGY: -0.6944553188 CONV.: -5.0783E-08
|
|
ITER: 19 CCSD CORR. ENERGY: -0.6944553182 CONV.: -5.0783E-08
|
|
|
|
THE CCSD ITERATIONS HAVE CONVERGED
|
|
|
|
MBPT(2) CORRELATION ENERGY: -0.6614876540
|
|
CCSD CORRELATION ENERGY: -0.6944553182
|
|
|
|
T1 DIAGNOSTIC = 0.01255914
|
|
NORM OF THE T1 VECTOR= 0.06403929
|
|
NORM OF THE T2 VECTOR= 0.49078326
|
|
|
|
THE FIVE LARGEST T1 AMPLITUDES ARE:
|
|
T1 AMPLITUDE IS -0.032263 FOR I= 21 -> A= 23
|
|
T1 AMPLITUDE IS 0.024348 FOR I= 22 -> A= 41
|
|
T1 AMPLITUDE IS -0.013996 FOR I= 21 -> A= 39
|
|
T1 AMPLITUDE IS -0.012862 FOR I= 17 -> A= 30
|
|
T1 AMPLITUDE IS 0.012656 FOR I= 22 -> A= 61
|
|
|
|
THE FIVE LARGEST SPIN-UNIQUE T2 AMPLITUDES ARE:
|
|
T2 AMPLITUDE IS -0.090904 FOR I,J= 22 22 -> A,B= 23 23
|
|
T2 AMPLITUDE IS -0.049942 FOR I,J= 21 21 -> A,B= 23 23
|
|
T2 AMPLITUDE IS -0.046222 FOR I,J= 22 22 -> A,B= 26 26
|
|
T2 AMPLITUDE IS 0.042151 FOR I,J= 21 22 -> A,B= 23 26
|
|
T2 AMPLITUDE IS -0.041562 FOR I,J= 21 21 -> A,B= 26 26
|
|
PRINTED T2(I-ALPHA,J-BETA -> A-ALPHA,B-BETA) VALUES
|
|
EQUAL T2(J-ALPHA,I-BETA -> B-ALPHA,A-BETA) AMPLITUDES.
|
|
|
|
....... DONE WITH CC AMPLITUDE ITERATIONS .......
|
|
STEP CPU TIME = 31.47 TOTAL CPU TIME = 41.4 ( 0.7 MIN)
|
|
TOTAL WALL CLOCK TIME= 41.9 SECONDS, CPU UTILIZATION IS 98.66%
|
|
|
|
MEMORY REQUIRED FOR NONITERATIVE TRIPLES (T3WT2 ) IS 7510968 WORDS.
|
|
MEMORY REQUIRED FOR NONITERATIVE TRIPLES (INTQUA ) IS 6102504 WORDS.
|
|
MEMORY REQUIRED FOR NONITERATIVE TRIPLES (INTRIPL) IS 10954728 WORDS.
|
|
MEMORY REQUIRED FOR NONITERATIVE TRIPLES (INTRIP ) IS 6260688 WORDS.
|
|
THERE IS ENOUGH MEMORY TO RUN THE MORE EFFICIENT INTRIPL INSTEAD OF INTRIP.
|
|
MEMORY REQUIRED FOR NONITERATIVE TRIPLES (INTRIH ) IS 6418872 WORDS.
|
|
MEMORY USAGE BY WDEX: 6102504 NEEDED, 39999915 AVAILABLE
|
|
MEMORY USAGE BY INTQUAT2: 7854696 NEEDED, 39999915 AVAILABLE
|
|
MEMORY REQUIRED FOR NONITERATIVE TRIPLES (T3WT2N ) IS 7510032 WORDS.
|
|
MEMORY REQUIRED FOR NONITERATIVE TRIPLES (INTRIP ) IS 6259752 WORDS.
|
|
MEMORY REQUIRED FOR NONITERATIVE TRIPLES (INTRIH ) IS 6417936 WORDS.
|
|
MEMORY REQUIRED FOR NONITERATIVE TRIPLES (T3WT2N ) IS 7510032 WORDS.
|
|
MEMORY REQUIRED FOR NONITERATIVE TRIPLES (T3SQTOT) IS 2126376 WORDS.
|
|
MEMORY USAGE BY RANK1: 3001536 NEEDED, 39999915 AVAILABLE
|
|
MEMORY USAGE BY T2HPT2: 7884864 NEEDED, 39999915 AVAILABLE
|
|
MEMORY USAGE BY T2PPT2: 7008768 NEEDED, 39999915 AVAILABLE
|
|
MEMORY USAGE BY T2HHT3: 4469041 NEEDED, 39999915 AVAILABLE
|
|
MEMORY USAGE BY T2WWT3: 8854696 NEEDED, 39999915 AVAILABLE
|
|
MEMORY REQUIRED FOR COMPLETELY RENOR. QUADS.11389248 WORDS
|
|
|
|
SUMMARY OF RESULTS
|
|
|
|
REFERENCE ENERGY: -551.3210024429
|
|
MBPT(2) ENERGY: -551.9824900969 CORR.E= -0.6614876540
|
|
CCSD ENERGY: -552.0154577610 CORR.E= -0.6944553182
|
|
CCSD[T] ENERGY: -552.0466471061 CORR.E= -0.7256446632
|
|
CCSD(T) ENERGY: -552.0458123011 CORR.E= -0.7248098582
|
|
R-CCSD[T] ENERGY: -552.0393229199 CORR.E= -0.7183204770
|
|
R-CCSD(T) ENERGY: -552.0386602703 CORR.E= -0.7176578274
|
|
CR-CCSD[T] ENERGY: -552.0369110307 CORR.E= -0.7159085879
|
|
CR-CCSD(T) ENERGY: -552.0362989736 CORR.E= -0.7152965307
|
|
|
|
R-CCSD[T] DENOMINATOR 1.3068986966
|
|
R-CCSD(T) DENOMINATOR 1.3082438476
|
|
|
|
CCSD(TQ),B ENERGY: -552.0462260016 CORR.E= -0.7252235587
|
|
R1-CCSD(TQ),A ENERGY: -552.0382928991 CORR.E= -0.7172904562
|
|
R1-CCSD(TQ),B ENERGY: -552.0383031587 CORR.E= -0.7173007158
|
|
R2-CCSD(TQ),A ENERGY: -552.0386771706 CORR.E= -0.7176747277
|
|
R2-CCSD(TQ),B ENERGY: -552.0385749619 CORR.E= -0.7175725190
|
|
CR-CCSD(TQ),A ENERGY: -552.0387322148 CORR.E= -0.7177297719
|
|
CR-CCSD(TQ),B ENERGY: -552.0386585491 CORR.E= -0.7176561063
|
|
|
|
CCSD(TQ),A DENOMINATOR 1.3440602228
|
|
CCSD(TQ),B DENOMINATOR 1.3468025854
|
|
|
|
THE FOLLOWING METHOD AND ENERGY WILL BE CONSIDERED THE HIGHEST LEVEL RESULT:
|
|
COUPLED-CLUSTER ENERGY E( CR-CC(Q)) = -552.0386585491
|
|
|
|
..... DONE WITH CC NON-ITERATIVE TRIPLES CORRECTIONS .....
|
|
STEP CPU TIME = 529.73 TOTAL CPU TIME = 571.1 ( 9.5 MIN)
|
|
TOTAL WALL CLOCK TIME= 572.5 SECONDS, CPU UTILIZATION IS 99.76%
|
|
27277189 WORDS OF DYNAMIC MEMORY USED
|
|
EXECUTION OF GAMESS TERMINATED NORMALLY Mon Jul 26 16:31:11 2021
|
|
DDI: 263640 bytes (0.3 MB / 0 MWords) used by master data server.
|
|
|
|
----------------------------------------
|
|
CPU timing information for all processes
|
|
========================================
|
|
0: 540.488 + 30.626 = 571.114
|
|
----------------------------------------
|
|
ddikick.x: exited gracefully.
|
|
----- accounting info -----
|
|
Files used on the master node compute-1-5.local were:
|
|
-rw-rw-r-- 1 scemama scemama 161136 Jul 26 16:21 /state/partition1/1174830/thiophene.dat
|
|
-rw-rw-r-- 1 scemama scemama 9430 Jul 26 16:21 /state/partition1/1174830/thiophene.F05
|
|
-rw-rw-r-- 1 scemama scemama 75606720 Jul 26 16:21 /state/partition1/1174830/thiophene.F08
|
|
-rw-rw-r-- 1 scemama scemama 20911104 Jul 26 16:21 /state/partition1/1174830/thiophene.F09
|
|
-rw-rw-r-- 1 scemama scemama 2290400 Jul 26 16:31 /state/partition1/1174830/thiophene.F10
|
|
-rw-rw-r-- 1 scemama scemama 459680 Jul 26 16:27 /state/partition1/1174830/thiophene.F41
|
|
-rw-rw-r-- 1 scemama scemama 41472 Jul 26 16:27 /state/partition1/1174830/thiophene.F42
|
|
-rw-rw-r-- 1 scemama scemama 2368963584 Jul 26 16:30 /state/partition1/1174830/thiophene.F43
|
|
-rw-rw-r-- 1 scemama scemama 113836800 Jul 26 16:27 /state/partition1/1174830/thiophene.F61
|
|
-rw-rw-r-- 1 scemama scemama 4015616 Jul 26 16:22 /state/partition1/1174830/thiophene.F70
|
|
-rw-rw-r-- 1 scemama scemama 70162560 Jul 26 16:22 /state/partition1/1174830/thiophene.F71
|
|
-rw-rw-r-- 1 scemama scemama 633028608 Jul 26 16:21 /state/partition1/1174830/thiophene.F72
|
|
-rw-rw-r-- 1 scemama scemama 29952 Jul 26 16:22 /state/partition1/1174830/thiophene.F73
|
|
-rw-rw-r-- 1 scemama scemama 49061376 Jul 26 16:22 /state/partition1/1174830/thiophene.F74
|
|
-rw-rw-r-- 1 scemama scemama 2639609856 Jul 26 16:22 /state/partition1/1174830/thiophene.F75
|
|
-rw-rw-r-- 1 scemama scemama 5061888 Jul 26 16:22 /state/partition1/1174830/thiophene.F76
|
|
-rw-rw-r-- 1 scemama scemama 155271168 Jul 26 16:22 /state/partition1/1174830/thiophene.F77
|
|
-rw-rw-r-- 1 scemama scemama 56070144 Jul 26 16:27 /state/partition1/1174830/thiophene.F79
|
|
-rw-rw-r-- 1 scemama scemama 685464 Jul 26 16:22 /state/partition1/1174830/thiophene.F85
|
|
-rw-rw-r-- 1 scemama scemama 214990848 Jul 26 16:27 /state/partition1/1174830/thiophene.F86
|