3062 lines
190 KiB
Plaintext
3062 lines
190 KiB
Plaintext
----- GAMESS execution script 'rungms' -----
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This job is running on host compute-1-8.local
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under operating system Linux at Mon Jul 26 16:21:30 CEST 2021
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SLURM has assigned the following compute nodes to this run:
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compute-1-8
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Available scratch disk space (Kbyte units) at beginning of the job is
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Filesystem 1K-blocks Used Available Use% Mounted on
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/dev/sda5 261896396 61468 248508288 1% /state/partition1
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GAMESS temporary binary files will be written to /state/partition1/1174828
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GAMESS supplementary output files will be written to /state/partition1/1174828
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Copying input file pyrrole.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 pyrrole
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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 16:21:31 2021
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ECHO OF THE FIRST FEW INPUT CARDS -
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INPUT CARD> $CONTRL
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INPUT CARD> EXETYP=RUN COORD=UNIQUE UNITS=ANGS
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INPUT CARD> RUNTYP=ENERGY SCFTYP=RHF CITYP=NONE CCTYP=CR-CC(Q)
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INPUT CARD> MAXIT=100
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INPUT CARD> ISPHER=1
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INPUT CARD> MULT=1
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INPUT CARD> ICHARG=0
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INPUT CARD> MPLEVL=0
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INPUT CARD> MAXIT=200
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INPUT CARD> $END
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INPUT CARD>
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INPUT CARD> $SYSTEM
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INPUT CARD> MEMORY=40000000
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INPUT CARD> PARALL=.FALSE.
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INPUT CARD> $END
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INPUT CARD>
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INPUT CARD> $GUESS
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INPUT CARD> GUESS=HUCKEL
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INPUT CARD> $END
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INPUT CARD>
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INPUT CARD> $SCF
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INPUT CARD> SOSCF=.T.
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INPUT CARD> DIIS=.F.
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INPUT CARD> NOCONV=.F.
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INPUT CARD> SHIFT=.T.
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INPUT CARD> DAMP=.T.
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INPUT CARD> RSTRCT=.F.
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INPUT CARD> $END
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INPUT CARD>
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INPUT CARD> $BASIS
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INPUT CARD> GBASIS=CCD
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INPUT CARD> $END
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INPUT CARD>
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INPUT CARD> $DATA
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INPUT CARD>title
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INPUT CARD>C1 0
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INPUT CARD>C 6.0 0.00000000 1.12145687 0.33167012
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INPUT CARD>C 6.0 0.00000000 -1.12145687 0.33167012
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INPUT CARD>C 6.0 0.00000000 0.71210775 -0.98166028
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INPUT CARD>C 6.0 0.00000000 -0.71210775 -0.98166028
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INPUT CARD>N 7.0 0.00000000 0.00000000 1.11621673
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INPUT CARD>H 1.0 0.00000000 0.00000000 2.11807071
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INPUT CARD>H 1.0 0.00000000 2.10426476 0.76640842
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INPUT CARD>H 1.0 0.00000000 -2.10426476 0.76640842
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INPUT CARD>H 1.0 0.00000000 1.35853844 -1.84067536
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INPUT CARD>H 1.0 0.00000000 -1.35853844 -1.84067536
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INPUT CARD> $END
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40000000 WORDS OF MEMORY AVAILABLE
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BASIS OPTIONS
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-------------
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GBASIS=CCD IGAUSS= 0 POLAR=NONE
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NDFUNC= 0 NFFUNC= 0 DIFFSP= F
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NPFUNC= 0 DIFFS= F BASNAM=
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RUN TITLE
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---------
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title
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THE POINT GROUP OF THE MOLECULE IS C1
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THE ORDER OF THE PRINCIPAL AXIS IS 0
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ATOM ATOMIC COORDINATES (BOHR)
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CHARGE X Y Z
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C 6.0 0.0000000000 2.1192461913 0.6267656451
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C 6.0 0.0000000000 -2.1192461913 0.6267656451
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C 6.0 0.0000000000 1.3456885212 -1.8550689422
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C 6.0 0.0000000000 -1.3456885212 -1.8550689422
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N 7.0 0.0000000000 0.0000000000 2.1093437626
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H 1.0 0.0000000000 0.0000000000 4.0025732645
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H 1.0 0.0000000000 3.9764838020 1.4483019085
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H 1.0 0.0000000000 -3.9764838020 1.4483019085
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H 1.0 0.0000000000 2.5672653954 -3.4783720628
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H 1.0 0.0000000000 -2.5672653954 -3.4783720628
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INTERNUCLEAR DISTANCES (ANGS.)
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------------------------------
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1 C 2 C 3 C 4 C 5 N
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1 C 0.0000000 2.2429137 * 1.3756466 * 2.2553926 * 1.3686413 *
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2 C 2.2429137 * 0.0000000 2.2553926 * 1.3756466 * 1.3686413 *
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3 C 1.3756466 * 2.2553926 * 0.0000000 1.4242155 * 2.2154425 *
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4 C 2.2553926 * 1.3756466 * 1.4242155 * 0.0000000 2.2154425 *
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5 N 1.3686413 * 1.3686413 * 2.2154425 * 2.2154425 * 0.0000000
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6 H 2.1092398 * 2.1092398 * 3.1804763 3.1804763 1.0018540 *
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7 H 1.0746668 * 3.2548852 2.2346913 * 3.3147697 2.1331423 *
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8 H 3.2548852 1.0746668 * 3.3147697 2.2346913 * 2.1331423 *
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9 H 2.1852443 * 3.2968867 1.0750719 * 2.2417588 * 3.2540494
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10 H 3.2968867 2.1852443 * 2.2417588 * 1.0750719 * 3.2540494
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6 H 7 H 8 H 9 H 10 H
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1 C 2.1092398 * 1.0746668 * 3.2548852 2.1852443 * 3.2968867
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2 C 2.1092398 * 3.2548852 1.0746668 * 3.2968867 2.1852443 *
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3 C 3.1804763 2.2346913 * 3.3147697 1.0750719 * 2.2417588 *
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4 C 3.1804763 3.3147697 2.2346913 * 2.2417588 * 1.0750719 *
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5 N 1.0018540 * 2.1331423 * 2.1331423 * 3.2540494 3.2540494
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6 H 0.0000000 2.5009840 * 2.5009840 * 4.1853670 4.1853670
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7 H 2.5009840 * 0.0000000 4.2085295 2.7116404 * 4.3345002
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8 H 2.5009840 * 4.2085295 0.0000000 4.3345002 2.7116404 *
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9 H 4.1853670 2.7116404 * 4.3345002 0.0000000 2.7170769 *
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10 H 4.1853670 4.3345002 2.7116404 * 2.7170769 * 0.0000000
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* ... LESS THAN 3.000
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ATOMIC BASIS SET
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----------------
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THE CONTRACTED PRIMITIVE FUNCTIONS HAVE BEEN UNNORMALIZED
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THE CONTRACTED BASIS FUNCTIONS ARE NOW NORMALIZED TO UNITY
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SHELL TYPE PRIMITIVE EXPONENT CONTRACTION COEFFICIENT(S)
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C
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1 S 1 6665.0000000 0.000691583963
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1 S 2 1000.0000000 0.005325796153
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1 S 3 228.0000000 0.027060721042
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1 S 4 64.7100000 0.101656846141
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1 S 5 21.0600000 0.274574823617
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1 S 6 7.4950000 0.448294318924
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1 S 7 2.7970000 0.284902610715
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1 S 8 0.5215000 0.015194859206
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2 S 9 6665.0000000 -0.000293269653
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2 S 10 1000.0000000 -0.002318035474
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2 S 11 228.0000000 -0.011499786039
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2 S 12 64.7100000 -0.046826727010
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2 S 13 21.0600000 -0.128466168750
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2 S 14 7.4950000 -0.301266272463
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2 S 15 2.7970000 -0.255630702330
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2 S 16 0.5215000 1.093793361012
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3 S 17 0.1596000 1.000000000000
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4 P 18 9.4390000 0.056979251590
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4 P 19 2.0020000 0.313207211501
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4 P 20 0.5456000 0.760376741738
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5 P 21 0.1517000 1.000000000000
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6 D 22 0.5500000 1.000000000000
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C
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7 S 23 6665.0000000 0.000691583963
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7 S 24 1000.0000000 0.005325796153
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7 S 25 228.0000000 0.027060721042
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7 S 26 64.7100000 0.101656846141
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7 S 27 21.0600000 0.274574823617
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7 S 28 7.4950000 0.448294318924
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7 S 29 2.7970000 0.284902610715
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7 S 30 0.5215000 0.015194859206
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8 S 31 6665.0000000 -0.000293269653
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8 S 32 1000.0000000 -0.002318035474
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8 S 33 228.0000000 -0.011499786039
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8 S 34 64.7100000 -0.046826727010
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8 S 35 21.0600000 -0.128466168750
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8 S 36 7.4950000 -0.301266272463
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8 S 37 2.7970000 -0.255630702330
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8 S 38 0.5215000 1.093793361012
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9 S 39 0.1596000 1.000000000000
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10 P 40 9.4390000 0.056979251590
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10 P 41 2.0020000 0.313207211501
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10 P 42 0.5456000 0.760376741738
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11 P 43 0.1517000 1.000000000000
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12 D 44 0.5500000 1.000000000000
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C
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13 S 45 6665.0000000 0.000691583963
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13 S 46 1000.0000000 0.005325796153
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13 S 47 228.0000000 0.027060721042
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13 S 48 64.7100000 0.101656846141
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13 S 49 21.0600000 0.274574823617
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13 S 50 7.4950000 0.448294318924
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13 S 51 2.7970000 0.284902610715
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13 S 52 0.5215000 0.015194859206
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14 S 53 6665.0000000 -0.000293269653
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14 S 54 1000.0000000 -0.002318035474
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14 S 55 228.0000000 -0.011499786039
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|
14 S 56 64.7100000 -0.046826727010
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14 S 57 21.0600000 -0.128466168750
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14 S 58 7.4950000 -0.301266272463
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14 S 59 2.7970000 -0.255630702330
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14 S 60 0.5215000 1.093793361012
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15 S 61 0.1596000 1.000000000000
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16 P 62 9.4390000 0.056979251590
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16 P 63 2.0020000 0.313207211501
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16 P 64 0.5456000 0.760376741738
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17 P 65 0.1517000 1.000000000000
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18 D 66 0.5500000 1.000000000000
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C
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19 S 67 6665.0000000 0.000691583963
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19 S 68 1000.0000000 0.005325796153
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19 S 69 228.0000000 0.027060721042
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19 S 70 64.7100000 0.101656846141
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|
19 S 71 21.0600000 0.274574823617
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19 S 72 7.4950000 0.448294318924
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19 S 73 2.7970000 0.284902610715
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19 S 74 0.5215000 0.015194859206
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20 S 75 6665.0000000 -0.000293269653
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20 S 76 1000.0000000 -0.002318035474
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|
20 S 77 228.0000000 -0.011499786039
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|
20 S 78 64.7100000 -0.046826727010
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|
20 S 79 21.0600000 -0.128466168750
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20 S 80 7.4950000 -0.301266272463
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20 S 81 2.7970000 -0.255630702330
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|
20 S 82 0.5215000 1.093793361012
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21 S 83 0.1596000 1.000000000000
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22 P 84 9.4390000 0.056979251590
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22 P 85 2.0020000 0.313207211501
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22 P 86 0.5456000 0.760376741738
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23 P 87 0.1517000 1.000000000000
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24 D 88 0.5500000 1.000000000000
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N
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25 S 89 9046.0000000 0.000699617413
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25 S 90 1357.0000000 0.005386054630
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25 S 91 309.3000000 0.027391021189
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25 S 92 87.7300000 0.103150591982
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25 S 93 28.5600000 0.278570663317
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25 S 94 10.2100000 0.448294849454
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25 S 95 3.8380000 0.278085928395
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25 S 96 0.7466000 0.015431561233
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26 S 97 9046.0000000 -0.000304990096
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26 S 98 1357.0000000 -0.002408026379
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26 S 99 309.3000000 -0.011944448725
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26 S 100 87.7300000 -0.048925992909
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26 S 101 28.5600000 -0.134472724725
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26 S 102 10.2100000 -0.315112577700
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26 S 103 3.8380000 -0.242857832550
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26 S 104 0.7466000 1.094382206854
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27 S 105 0.2248000 1.000000000000
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28 P 106 13.5500000 0.058905676772
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28 P 107 2.9170000 0.320461106714
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28 P 108 0.7973000 0.753042061792
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29 P 109 0.2185000 1.000000000000
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30 D 110 0.8170000 1.000000000000
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H
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31 S 111 13.0100000 0.033498726390
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31 S 112 1.9620000 0.234800801174
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31 S 113 0.4446000 0.813682957883
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32 S 114 0.1220000 1.000000000000
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33 P 115 0.7270000 1.000000000000
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H
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34 S 116 13.0100000 0.033498726390
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34 S 117 1.9620000 0.234800801174
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34 S 118 0.4446000 0.813682957883
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35 S 119 0.1220000 1.000000000000
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36 P 120 0.7270000 1.000000000000
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H
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37 S 121 13.0100000 0.033498726390
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37 S 122 1.9620000 0.234800801174
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37 S 123 0.4446000 0.813682957883
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38 S 124 0.1220000 1.000000000000
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39 P 125 0.7270000 1.000000000000
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H
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40 S 126 13.0100000 0.033498726390
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40 S 127 1.9620000 0.234800801174
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40 S 128 0.4446000 0.813682957883
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41 S 129 0.1220000 1.000000000000
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42 P 130 0.7270000 1.000000000000
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H
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43 S 131 13.0100000 0.033498726390
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43 S 132 1.9620000 0.234800801174
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43 S 133 0.4446000 0.813682957883
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44 S 134 0.1220000 1.000000000000
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45 P 135 0.7270000 1.000000000000
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|
|
|
TOTAL NUMBER OF BASIS SET SHELLS = 45
|
|
NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 100
|
|
NOTE: THIS RUN WILL RESTRICT THE MO VARIATION SPACE TO SPHERICAL HARMONICS.
|
|
THE NUMBER OF ORBITALS KEPT IN THE VARIATIONAL SPACE WILL BE PRINTED LATER.
|
|
NUMBER OF ELECTRONS = 36
|
|
CHARGE OF MOLECULE = 0
|
|
SPIN MULTIPLICITY = 1
|
|
NUMBER OF OCCUPIED ORBITALS (ALPHA) = 18
|
|
NUMBER OF OCCUPIED ORBITALS (BETA ) = 18
|
|
TOTAL NUMBER OF ATOMS = 10
|
|
THE NUCLEAR REPULSION ENERGY IS 161.2755876211
|
|
|
|
$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= 1 100 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 95
|
|
|
|
DIMENSIONS OF THE SYMMETRY SUBSPACES ARE
|
|
A = 95
|
|
|
|
..... DONE SETTING UP THE RUN .....
|
|
STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.0 ( 0.0 MIN)
|
|
TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 25.00%
|
|
|
|
********************
|
|
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 28.57%
|
|
|
|
-------------
|
|
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 83620 WORDS.
|
|
|
|
STATISTICS FOR GENERATION OF SYMMETRY ORBITAL -Q- MATRIX
|
|
NUMBER OF CARTESIAN ATOMIC ORBITALS= 100
|
|
NUMBER OF SPHERICAL CONTAMINANTS DROPPED= 5
|
|
NUMBER OF LINEARLY DEPENDENT MOS DROPPED= 0
|
|
TOTAL NUMBER OF MOS IN VARIATION SPACE= 95
|
|
|
|
SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BOTH SET(S).
|
|
18 ORBITALS ARE OCCUPIED ( 5 CORE ORBITALS).
|
|
6=A 7=A 8=A 9=A 10=A 11=A 12=A
|
|
13=A 14=A 15=A 16=A 17=A 18=A 19=A
|
|
20=A 21=A 22=A 23=A 24=A 25=A 26=A
|
|
27=A 28=A
|
|
...... END OF INITIAL ORBITAL SELECTION ......
|
|
STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.0 ( 0.0 MIN)
|
|
TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 33.33%
|
|
|
|
----------------------
|
|
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 91431 WORDS OF MEMORY.
|
|
SCHWARZ INEQUALITY OVERHEAD: 5050 INTEGRALS, T= 0.01
|
|
II,JST,KST,LST = 1 1 1 1 NREC = 1 INTLOC = 1
|
|
II,JST,KST,LST = 2 1 1 1 NREC = 1 INTLOC = 2
|
|
II,JST,KST,LST = 3 1 1 1 NREC = 1 INTLOC = 7
|
|
II,JST,KST,LST = 4 1 1 1 NREC = 1 INTLOC = 22
|
|
II,JST,KST,LST = 5 1 1 1 NREC = 1 INTLOC = 67
|
|
II,JST,KST,LST = 6 1 1 1 NREC = 1 INTLOC = 214
|
|
II,JST,KST,LST = 7 1 1 1 NREC = 1 INTLOC = 1189
|
|
II,JST,KST,LST = 8 1 1 1 NREC = 1 INTLOC = 1862
|
|
II,JST,KST,LST = 9 1 1 1 NREC = 1 INTLOC = 2707
|
|
II,JST,KST,LST = 10 1 1 1 NREC = 1 INTLOC = 3751
|
|
II,JST,KST,LST = 11 1 1 1 NREC = 1 INTLOC = 7128
|
|
II,JST,KST,LST = 12 1 1 1 NREC = 1 INTLOC =12125
|
|
II,JST,KST,LST = 13 1 1 1 NREC = 2 INTLOC =13688
|
|
II,JST,KST,LST = 14 1 1 1 NREC = 3 INTLOC = 7031
|
|
II,JST,KST,LST = 15 1 1 1 NREC = 4 INTLOC = 1325
|
|
II,JST,KST,LST = 16 1 1 1 NREC = 4 INTLOC =11622
|
|
II,JST,KST,LST = 17 1 1 1 NREC = 7 INTLOC = 415
|
|
II,JST,KST,LST = 18 1 1 1 NREC = 9 INTLOC =13280
|
|
II,JST,KST,LST = 19 1 1 1 NREC = 17 INTLOC =11531
|
|
II,JST,KST,LST = 20 1 1 1 NREC = 19 INTLOC = 8149
|
|
II,JST,KST,LST = 21 1 1 1 NREC = 21 INTLOC = 6714
|
|
II,JST,KST,LST = 22 1 1 1 NREC = 23 INTLOC = 7293
|
|
II,JST,KST,LST = 23 1 1 1 NREC = 29 INTLOC =12341
|
|
II,JST,KST,LST = 24 1 1 1 NREC = 37 INTLOC = 4202
|
|
II,JST,KST,LST = 25 1 1 1 NREC = 56 INTLOC = 2
|
|
II,JST,KST,LST = 26 1 1 1 NREC = 60 INTLOC = 2878
|
|
II,JST,KST,LST = 27 1 1 1 NREC = 64 INTLOC = 9467
|
|
II,JST,KST,LST = 28 1 1 1 NREC = 69 INTLOC = 4706
|
|
II,JST,KST,LST = 29 1 1 1 NREC = 83 INTLOC = 9245
|
|
II,JST,KST,LST = 30 1 1 1 NREC = 99 INTLOC =14256
|
|
II,JST,KST,LST = 31 1 1 1 NREC = 139 INTLOC = 5511
|
|
II,JST,KST,LST = 32 1 1 1 NREC = 147 INTLOC = 6343
|
|
II,JST,KST,LST = 33 1 1 1 NREC = 155 INTLOC =12835
|
|
II,JST,KST,LST = 34 1 1 1 NREC = 180 INTLOC =13245
|
|
II,JST,KST,LST = 35 1 1 1 NREC = 190 INTLOC =10197
|
|
II,JST,KST,LST = 36 1 1 1 NREC = 200 INTLOC =14440
|
|
II,JST,KST,LST = 37 1 1 1 NREC = 231 INTLOC = 551
|
|
II,JST,KST,LST = 38 1 1 1 NREC = 242 INTLOC = 6680
|
|
II,JST,KST,LST = 39 1 1 1 NREC = 254 INTLOC =11210
|
|
II,JST,KST,LST = 40 1 1 1 NREC = 288 INTLOC =10713
|
|
II,JST,KST,LST = 41 1 1 1 NREC = 301 INTLOC =13236
|
|
II,JST,KST,LST = 42 1 1 1 NREC = 316 INTLOC = 6300
|
|
II,JST,KST,LST = 43 1 1 1 NREC = 354 INTLOC = 2083
|
|
II,JST,KST,LST = 44 1 1 1 NREC = 369 INTLOC = 7546
|
|
II,JST,KST,LST = 45 1 1 1 NREC = 386 INTLOC = 7382
|
|
SCHWARZ INEQUALITY TEST SKIPPED 11683 INTEGRAL BLOCKS.
|
|
TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 6438099
|
|
430 INTEGRAL RECORDS WERE STORED ON DISK FILE 8.
|
|
...... END OF TWO-ELECTRON INTEGRALS .....
|
|
STEP CPU TIME = 1.75 TOTAL CPU TIME = 1.8 ( 0.0 MIN)
|
|
TOTAL WALL CLOCK TIME= 1.9 SECONDS, CPU UTILIZATION IS 96.22%
|
|
|
|
--------------------------
|
|
RHF SCF CALCULATION
|
|
--------------------------
|
|
|
|
NUCLEAR ENERGY = 161.2755876211
|
|
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 1386 ORBITAL ROTATIONS, SOGTOL= 0.250
|
|
MEMORY REQUIRED FOR RHF ITERS= 106944 WORDS.
|
|
|
|
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING
|
|
1 0 0 -208.2501886170 -208.2501886170 0.203681150 0.000000000 0.000000000 1.000000000
|
|
---------------START SECOND ORDER SCF---------------
|
|
2 1 0 -208.7572687696 -0.5070801526 0.233234536 0.080177227 0.000000000 0.000000000
|
|
3 2 0 -208.8013174760 -0.0440487064 0.065754108 0.039249717 0.000000000 0.000000000
|
|
4 3 0 -208.8279831517 -0.0266656757 0.006362995 0.003935905 0.000000000 0.000000000
|
|
5 4 0 -208.8285331615 -0.0005500098 0.004414639 0.003193482 0.000000000 0.000000000
|
|
6 5 0 -208.8286110469 -0.0000778854 0.000488164 0.000586357 0.000000000 0.000000000
|
|
7 6 0 -208.8286141416 -0.0000030947 0.000336099 0.000143251 0.000000000 0.000000000
|
|
8 7 0 -208.8286145935 -0.0000004518 0.000171062 0.000082513 0.000000000 0.000000000
|
|
9 8 0 -208.8286146839 -0.0000000904 0.000068357 0.000026641 0.000000000 0.000000000
|
|
10 9 0 -208.8286146986 -0.0000000148 0.000019793 0.000008116 0.000000000 0.000000000
|
|
11 10 0 -208.8286147000 -0.0000000013 0.000004006 0.000001851 0.000000000 0.000000000
|
|
12 11 0 -208.8286147000 -0.0000000001 0.000001860 0.000000421 0.000000000 0.000000000
|
|
13 12 0 -208.8286147000 -0.0000000000 0.000000313 0.000000115 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= 1.1 SECONDS ( 0.1 SEC/ITER)
|
|
TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER)
|
|
|
|
FINAL RHF ENERGY IS -208.8286147000 AFTER 13 ITERATIONS
|
|
|
|
------------
|
|
EIGENVECTORS
|
|
------------
|
|
|
|
1 2 3 4 5
|
|
-15.6049 -11.2515 -11.2514 -11.2085 -11.2075
|
|
A A A A A
|
|
1 C 1 S 0.000095 0.708493 0.708364 -0.010991 0.010976
|
|
2 C 1 S 0.000076 0.003052 0.002868 -0.000327 0.000260
|
|
3 C 1 S 0.003051 -0.005289 -0.000904 0.003020 -0.002439
|
|
4 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
5 C 1 Y -0.000103 -0.000363 -0.000509 -0.000058 -0.000063
|
|
6 C 1 Z 0.000122 0.000568 0.000693 0.000133 0.000011
|
|
7 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
8 C 1 Y -0.002152 0.000598 -0.002632 -0.001367 0.000977
|
|
9 C 1 Z 0.000065 0.002278 -0.000605 -0.001316 0.000611
|
|
10 C 1 XX 0.000054 -0.000498 -0.000747 0.000167 -0.000290
|
|
11 C 1 YY -0.000095 0.000417 0.000811 -0.000083 0.000280
|
|
12 C 1 ZZ 0.000041 0.000081 -0.000064 -0.000083 0.000010
|
|
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 0.000247 0.000278 0.000256 -0.000240 0.000318
|
|
16 C 2 S 0.000095 -0.708493 0.708364 -0.010991 -0.010976
|
|
17 C 2 S 0.000076 -0.003052 0.002868 -0.000327 -0.000260
|
|
18 C 2 S 0.003051 0.005289 -0.000904 0.003020 0.002439
|
|
19 C 2 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
20 C 2 Y 0.000103 -0.000363 0.000509 0.000058 -0.000063
|
|
21 C 2 Z 0.000122 -0.000568 0.000693 0.000133 -0.000011
|
|
22 C 2 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
23 C 2 Y 0.002152 0.000598 0.002632 0.001367 0.000977
|
|
24 C 2 Z 0.000065 -0.002278 -0.000605 -0.001316 -0.000611
|
|
25 C 2 XX 0.000054 0.000498 -0.000747 0.000167 0.000290
|
|
26 C 2 YY -0.000095 -0.000417 0.000811 -0.000083 -0.000280
|
|
27 C 2 ZZ 0.000041 -0.000081 -0.000064 -0.000083 -0.000010
|
|
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 -0.000247 0.000278 -0.000256 0.000240 0.000318
|
|
31 C 3 S -0.000034 0.010502 0.010555 0.708425 -0.708759
|
|
32 C 3 S -0.000053 -0.000224 -0.000046 0.003090 -0.003447
|
|
33 C 3 S -0.000766 0.001833 -0.000859 -0.005691 0.008682
|
|
34 C 3 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
35 C 3 Y -0.000078 0.000014 -0.000119 0.000023 -0.000013
|
|
36 C 3 Z -0.000131 -0.000041 -0.000050 -0.000031 -0.000036
|
|
37 C 3 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
38 C 3 Y 0.000496 0.001347 0.000558 -0.000104 -0.002106
|
|
39 C 3 Z -0.000734 0.001769 -0.000614 -0.001269 0.001437
|
|
40 C 3 XX -0.000086 0.000261 0.000229 -0.000206 0.000713
|
|
41 C 3 YY 0.000065 -0.000064 0.000048 -0.000151 -0.000277
|
|
42 C 3 ZZ 0.000021 -0.000197 -0.000277 0.000357 -0.000436
|
|
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 -0.000070 0.000373 0.000194 -0.000213 0.000717
|
|
46 C 4 S -0.000034 -0.010502 0.010555 0.708425 0.708759
|
|
47 C 4 S -0.000053 0.000224 -0.000046 0.003090 0.003447
|
|
48 C 4 S -0.000766 -0.001833 -0.000859 -0.005691 -0.008682
|
|
49 C 4 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
50 C 4 Y 0.000078 0.000014 0.000119 -0.000023 -0.000013
|
|
51 C 4 Z -0.000131 0.000041 -0.000050 -0.000031 0.000036
|
|
52 C 4 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
53 C 4 Y -0.000496 0.001347 -0.000558 0.000104 -0.002106
|
|
54 C 4 Z -0.000734 -0.001769 -0.000614 -0.001269 -0.001437
|
|
55 C 4 XX -0.000086 -0.000261 0.000229 -0.000206 -0.000713
|
|
56 C 4 YY 0.000065 0.000064 0.000048 -0.000151 0.000277
|
|
57 C 4 ZZ 0.000021 0.000197 -0.000277 0.000357 0.000436
|
|
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 0.000070 0.000373 -0.000194 0.000213 0.000717
|
|
61 N 5 S 1.001896 0.000000 0.000259 0.000146 0.000000
|
|
62 N 5 S 0.003435 0.000000 0.001034 0.000247 0.000000
|
|
63 N 5 S -0.008656 0.000000 -0.004935 -0.001541 0.000000
|
|
64 N 5 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
65 N 5 Y 0.000000 0.000239 0.000000 0.000000 -0.000009
|
|
66 N 5 Z 0.000039 0.000000 -0.000224 -0.000091 0.000000
|
|
67 N 5 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
68 N 5 Y 0.000000 -0.001914 0.000000 0.000000 0.000560
|
|
69 N 5 Z 0.002379 0.000000 0.003361 0.001105 0.000000
|
|
70 N 5 XX -0.000188 0.000000 0.000668 -0.000034 0.000000
|
|
71 N 5 YY -0.000195 0.000000 -0.000208 -0.000118 0.000000
|
|
72 N 5 ZZ 0.000383 0.000000 -0.000459 0.000152 0.000000
|
|
73 N 5 XY 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
74 N 5 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
75 N 5 YZ 0.000000 0.000328 0.000000 0.000000 0.000063
|
|
76 H 6 S -0.000582 0.000000 -0.000196 -0.000245 0.000000
|
|
77 H 6 S -0.000015 0.000000 -0.000534 -0.000183 0.000000
|
|
78 H 6 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
79 H 6 Y 0.000000 0.000282 0.000000 0.000000 -0.000097
|
|
80 H 6 Z 0.000725 0.000000 -0.000329 0.000067 0.000000
|
|
81 H 7 S -0.000040 -0.000668 -0.000476 0.000199 -0.000243
|
|
82 H 7 S 0.000528 0.000319 0.001804 0.000591 -0.000259
|
|
83 H 7 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
84 H 7 Y 0.000121 0.000478 0.000548 -0.000126 0.000159
|
|
85 H 7 Z -0.000117 0.000006 0.000174 -0.000010 0.000057
|
|
86 H 8 S -0.000040 0.000668 -0.000476 0.000199 0.000243
|
|
87 H 8 S 0.000528 -0.000319 0.001804 0.000591 0.000259
|
|
88 H 8 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
89 H 8 Y -0.000121 0.000478 -0.000548 0.000126 0.000159
|
|
90 H 8 Z -0.000117 -0.000006 0.000174 -0.000010 -0.000057
|
|
91 H 9 S -0.000156 0.000226 0.000130 -0.000450 0.000814
|
|
92 H 9 S -0.000264 0.000165 -0.000122 0.000707 -0.000241
|
|
93 H 9 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
94 H 9 Y 0.000018 -0.000167 -0.000118 0.000285 -0.000341
|
|
95 H 9 Z -0.000017 0.000113 0.000156 -0.000233 0.000551
|
|
96 H 10 S -0.000156 -0.000226 0.000130 -0.000450 -0.000814
|
|
97 H 10 S -0.000264 -0.000165 -0.000122 0.000707 0.000241
|
|
98 H 10 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
99 H 10 Y -0.000018 -0.000167 0.000118 -0.000285 -0.000341
|
|
100 H 10 Z -0.000017 -0.000113 0.000156 -0.000233 -0.000551
|
|
|
|
6 7 8 9 10
|
|
-1.2892 -1.0376 -0.9742 -0.7889 -0.7637
|
|
A A A A A
|
|
1 C 1 S -0.013215 -0.001407 -0.016818 0.004014 -0.002693
|
|
2 C 1 S 0.164636 0.076065 0.262347 -0.150869 0.062287
|
|
3 C 1 S 0.041904 0.038770 0.178446 -0.121018 0.047260
|
|
4 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
5 C 1 Y -0.097630 0.000715 -0.019313 0.019626 -0.021768
|
|
6 C 1 Z 0.028633 -0.134099 -0.016583 -0.003478 0.220534
|
|
7 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
8 C 1 Y 0.013397 0.012898 -0.024673 0.013917 -0.010683
|
|
9 C 1 Z 0.018122 -0.037127 -0.029246 0.012306 0.047334
|
|
10 C 1 XX -0.012071 -0.002510 -0.010590 0.005328 -0.003688
|
|
11 C 1 YY 0.009286 -0.003642 -0.002551 -0.017591 0.010723
|
|
12 C 1 ZZ 0.002785 0.006152 0.013141 0.012264 -0.007035
|
|
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 -0.015834 0.023007 -0.003696 -0.002372 -0.015597
|
|
16 C 2 S -0.013215 -0.001407 0.016818 0.004014 0.002693
|
|
17 C 2 S 0.164636 0.076065 -0.262347 -0.150869 -0.062287
|
|
18 C 2 S 0.041904 0.038770 -0.178446 -0.121018 -0.047260
|
|
19 C 2 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
20 C 2 Y 0.097630 -0.000715 -0.019313 -0.019626 -0.021768
|
|
21 C 2 Z 0.028633 -0.134099 0.016583 -0.003478 -0.220534
|
|
22 C 2 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
23 C 2 Y -0.013397 -0.012898 -0.024673 -0.013917 -0.010683
|
|
24 C 2 Z 0.018122 -0.037127 0.029246 0.012306 -0.047334
|
|
25 C 2 XX -0.012071 -0.002510 0.010590 0.005328 0.003688
|
|
26 C 2 YY 0.009286 -0.003642 0.002551 -0.017591 -0.010723
|
|
27 C 2 ZZ 0.002785 0.006152 -0.013141 0.012264 0.007035
|
|
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 0.015834 -0.023007 -0.003696 0.002372 -0.015597
|
|
31 C 3 S -0.005969 -0.019524 -0.010587 -0.009088 0.011813
|
|
32 C 3 S 0.087654 0.244426 0.133968 0.131590 -0.189849
|
|
33 C 3 S 0.062493 0.150291 0.078145 0.126504 -0.177425
|
|
34 C 3 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
35 C 3 Y -0.020680 -0.065234 0.073551 -0.073964 -0.120088
|
|
36 C 3 Z 0.050480 0.041198 0.076745 -0.150419 0.011798
|
|
37 C 3 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
38 C 3 Y -0.002053 -0.028122 0.010050 -0.029707 -0.027131
|
|
39 C 3 Z 0.016198 0.017239 0.022515 -0.030765 -0.019831
|
|
40 C 3 XX -0.005506 -0.012515 -0.004105 -0.002780 0.002359
|
|
41 C 3 YY -0.000563 0.013875 -0.012400 0.014059 0.005943
|
|
42 C 3 ZZ 0.006069 -0.001361 0.016504 -0.011280 -0.008302
|
|
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 0.000524 0.002266 0.008546 -0.001873 -0.000951
|
|
46 C 4 S -0.005969 -0.019524 0.010587 -0.009088 -0.011813
|
|
47 C 4 S 0.087654 0.244426 -0.133968 0.131590 0.189849
|
|
48 C 4 S 0.062493 0.150291 -0.078145 0.126504 0.177425
|
|
49 C 4 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
50 C 4 Y 0.020680 0.065234 0.073551 0.073964 -0.120088
|
|
51 C 4 Z 0.050480 0.041198 -0.076745 -0.150419 -0.011798
|
|
52 C 4 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
53 C 4 Y 0.002053 0.028122 0.010050 0.029707 -0.027131
|
|
54 C 4 Z 0.016198 0.017239 -0.022515 -0.030765 0.019831
|
|
55 C 4 XX -0.005506 -0.012515 0.004105 -0.002780 -0.002359
|
|
56 C 4 YY -0.000563 0.013875 0.012400 0.014059 -0.005943
|
|
57 C 4 ZZ 0.006069 -0.001361 -0.016504 -0.011280 0.008302
|
|
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 -0.000524 -0.002266 0.008546 0.001873 -0.000951
|
|
61 N 5 S -0.016028 0.005847 0.000000 -0.003153 0.000000
|
|
62 N 5 S 0.345312 -0.201266 0.000000 0.079327 0.000000
|
|
63 N 5 S 0.312125 -0.170743 0.000000 0.083203 0.000000
|
|
64 N 5 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
65 N 5 Y 0.000000 0.000000 0.207061 0.000000 0.262419
|
|
66 N 5 Z -0.060953 -0.098172 0.000000 0.305627 0.000000
|
|
67 N 5 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
68 N 5 Y 0.000000 0.000000 0.101471 0.000000 0.144035
|
|
69 N 5 Z -0.064099 -0.014378 0.000000 0.109799 0.000000
|
|
70 N 5 XX -0.012275 0.000624 0.000000 0.002951 0.000000
|
|
71 N 5 YY 0.008154 -0.002372 0.000000 -0.010443 0.000000
|
|
72 N 5 ZZ 0.004121 0.001748 0.000000 0.007492 0.000000
|
|
73 N 5 XY 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
74 N 5 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
75 N 5 YZ 0.000000 0.000000 -0.019034 0.000000 -0.008938
|
|
76 H 6 S 0.120027 -0.161484 0.000000 0.284630 0.000000
|
|
77 H 6 S 0.009307 -0.012502 0.000000 0.059446 0.000000
|
|
78 H 6 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
79 H 6 Y 0.000000 0.000000 0.004073 0.000000 0.005844
|
|
80 H 6 Z -0.022037 0.025333 0.000000 -0.032506 0.000000
|
|
81 H 7 S 0.032900 0.005746 0.125528 -0.079506 0.087733
|
|
82 H 7 S -0.011133 -0.003467 0.026064 -0.020827 0.026564
|
|
83 H 7 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
84 H 7 Y -0.008052 0.001066 -0.015256 0.007598 -0.009372
|
|
85 H 7 Z -0.001301 -0.002081 -0.006859 0.000323 0.000700
|
|
86 H 8 S 0.032900 0.005746 -0.125528 -0.079506 -0.087733
|
|
87 H 8 S -0.011133 -0.003467 -0.026064 -0.020827 -0.026564
|
|
88 H 8 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
89 H 8 Y 0.008052 -0.001066 -0.015256 -0.007598 -0.009372
|
|
90 H 8 Z -0.001301 -0.002081 0.006859 0.000323 -0.000700
|
|
91 H 9 S 0.012227 0.083005 0.060477 0.131838 -0.176837
|
|
92 H 9 S 0.000073 0.010808 0.009600 0.031618 -0.045765
|
|
93 H 9 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
94 H 9 Y -0.001268 -0.008599 -0.002534 -0.010556 0.010092
|
|
95 H 9 Z 0.002244 0.009137 0.008797 0.009430 -0.016081
|
|
96 H 10 S 0.012227 0.083005 -0.060477 0.131838 0.176837
|
|
97 H 10 S 0.000073 0.010808 -0.009600 0.031618 0.045765
|
|
98 H 10 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
99 H 10 Y 0.001268 0.008599 -0.002534 0.010556 0.010092
|
|
100 H 10 Z 0.002244 0.009137 -0.008797 0.009430 0.016081
|
|
|
|
11 12 13 14 15
|
|
-0.7323 -0.5872 -0.5785 -0.5628 -0.5425
|
|
A A A A A
|
|
1 C 1 S -0.007950 0.000672 0.005404 0.000000 -0.000422
|
|
2 C 1 S 0.120400 0.011935 -0.010609 0.000000 -0.078110
|
|
3 C 1 S 0.131023 -0.017421 -0.035856 0.000000 -0.131231
|
|
4 C 1 X 0.000000 0.000000 0.000000 0.222201 0.000000
|
|
5 C 1 Y 0.239457 0.027220 -0.312421 0.000000 0.066350
|
|
6 C 1 Z 0.012273 -0.205304 0.015250 0.000000 0.233698
|
|
7 C 1 X 0.000000 0.000000 0.000000 0.115877 0.000000
|
|
8 C 1 Y 0.056037 0.015198 -0.103926 0.000000 0.048041
|
|
9 C 1 Z 0.008199 -0.054822 0.002235 0.000000 0.102208
|
|
10 C 1 XX 0.003232 0.002238 -0.004126 0.000000 -0.001828
|
|
11 C 1 YY -0.014372 -0.017663 -0.009559 0.000000 0.004182
|
|
12 C 1 ZZ 0.011140 0.015424 0.013685 0.000000 -0.002354
|
|
13 C 1 XY 0.000000 0.000000 0.000000 -0.024568 0.000000
|
|
14 C 1 XZ 0.000000 0.000000 0.000000 0.004030 0.000000
|
|
15 C 1 YZ 0.008230 0.021004 -0.029697 0.000000 -0.016833
|
|
16 C 2 S -0.007950 0.000672 -0.005404 0.000000 0.000422
|
|
17 C 2 S 0.120400 0.011935 0.010609 0.000000 0.078110
|
|
18 C 2 S 0.131023 -0.017421 0.035856 0.000000 0.131231
|
|
19 C 2 X 0.000000 0.000000 0.000000 0.222201 0.000000
|
|
20 C 2 Y -0.239457 -0.027220 -0.312421 0.000000 0.066350
|
|
21 C 2 Z 0.012273 -0.205304 -0.015250 0.000000 -0.233698
|
|
22 C 2 X 0.000000 0.000000 0.000000 0.115877 0.000000
|
|
23 C 2 Y -0.056037 -0.015198 -0.103926 0.000000 0.048041
|
|
24 C 2 Z 0.008199 -0.054822 -0.002235 0.000000 -0.102208
|
|
25 C 2 XX 0.003232 0.002238 0.004126 0.000000 0.001828
|
|
26 C 2 YY -0.014372 -0.017663 0.009559 0.000000 -0.004182
|
|
27 C 2 ZZ 0.011140 0.015424 -0.013685 0.000000 0.002354
|
|
28 C 2 XY 0.000000 0.000000 0.000000 0.024568 0.000000
|
|
29 C 2 XZ 0.000000 0.000000 0.000000 0.004030 0.000000
|
|
30 C 2 YZ -0.008230 -0.021004 -0.029697 0.000000 -0.016833
|
|
31 C 3 S -0.002458 0.001624 -0.001474 0.000000 -0.004868
|
|
32 C 3 S -0.006541 0.022218 0.056252 0.000000 0.007880
|
|
33 C 3 S 0.006957 0.025704 0.072587 0.000000 0.077923
|
|
34 C 3 X 0.000000 0.000000 0.000000 0.146888 0.000000
|
|
35 C 3 Y 0.134285 -0.077057 0.010502 0.000000 0.038775
|
|
36 C 3 Z -0.021066 0.262342 0.005035 0.000000 -0.294236
|
|
37 C 3 X 0.000000 0.000000 0.000000 0.074436 0.000000
|
|
38 C 3 Y 0.045937 -0.021616 -0.009373 0.000000 0.005485
|
|
39 C 3 Z -0.007446 0.102465 0.002722 0.000000 -0.073316
|
|
40 C 3 XX 0.002291 -0.002174 0.000507 0.000000 -0.001071
|
|
41 C 3 YY -0.004283 0.000948 -0.011498 0.000000 0.007699
|
|
42 C 3 ZZ 0.001992 0.001226 0.010991 0.000000 -0.006628
|
|
43 C 3 XY 0.000000 0.000000 0.000000 -0.005027 0.000000
|
|
44 C 3 XZ 0.000000 0.000000 0.000000 0.014209 0.000000
|
|
45 C 3 YZ 0.009178 0.000480 -0.013790 0.000000 -0.032294
|
|
46 C 4 S -0.002458 0.001624 0.001474 0.000000 0.004868
|
|
47 C 4 S -0.006541 0.022218 -0.056252 0.000000 -0.007880
|
|
48 C 4 S 0.006957 0.025704 -0.072587 0.000000 -0.077923
|
|
49 C 4 X 0.000000 0.000000 0.000000 0.146888 0.000000
|
|
50 C 4 Y -0.134285 0.077057 0.010502 0.000000 0.038775
|
|
51 C 4 Z -0.021066 0.262342 -0.005035 0.000000 0.294236
|
|
52 C 4 X 0.000000 0.000000 0.000000 0.074436 0.000000
|
|
53 C 4 Y -0.045937 0.021616 -0.009373 0.000000 0.005485
|
|
54 C 4 Z -0.007446 0.102465 -0.002722 0.000000 0.073316
|
|
55 C 4 XX 0.002291 -0.002174 -0.000507 0.000000 0.001071
|
|
56 C 4 YY -0.004283 0.000948 0.011498 0.000000 -0.007699
|
|
57 C 4 ZZ 0.001992 0.001226 -0.010991 0.000000 0.006628
|
|
58 C 4 XY 0.000000 0.000000 0.000000 0.005027 0.000000
|
|
59 C 4 XZ 0.000000 0.000000 0.000000 0.014209 0.000000
|
|
60 C 4 YZ -0.009178 -0.000480 -0.013790 0.000000 -0.032294
|
|
61 N 5 S -0.000659 -0.003416 0.000000 0.000000 0.000000
|
|
62 N 5 S -0.068501 -0.061158 0.000000 0.000000 0.000000
|
|
63 N 5 S -0.098189 -0.083379 0.000000 0.000000 0.000000
|
|
64 N 5 X 0.000000 0.000000 0.000000 0.407872 0.000000
|
|
65 N 5 Y 0.000000 0.000000 0.321572 0.000000 0.114202
|
|
66 N 5 Z 0.186756 0.285249 0.000000 0.000000 0.000000
|
|
67 N 5 X 0.000000 0.000000 0.000000 0.284724 0.000000
|
|
68 N 5 Y 0.000000 0.000000 0.169670 0.000000 0.084646
|
|
69 N 5 Z 0.087910 0.119511 0.000000 0.000000 0.000000
|
|
70 N 5 XX 0.000489 -0.001312 0.000000 0.000000 0.000000
|
|
71 N 5 YY 0.004943 -0.017307 0.000000 0.000000 0.000000
|
|
72 N 5 ZZ -0.005433 0.018618 0.000000 0.000000 0.000000
|
|
73 N 5 XY 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
74 N 5 XZ 0.000000 0.000000 0.000000 -0.013219 0.000000
|
|
75 N 5 YZ 0.000000 0.000000 -0.018029 0.000000 0.006155
|
|
76 H 6 S 0.103540 0.239451 0.000000 0.000000 0.000000
|
|
77 H 6 S 0.023594 0.090102 0.000000 0.000000 0.000000
|
|
78 H 6 X 0.000000 0.000000 0.000000 0.016816 0.000000
|
|
79 H 6 Y 0.000000 0.000000 0.011845 0.000000 0.003449
|
|
80 H 6 Z -0.010857 -0.017541 0.000000 0.000000 0.000000
|
|
81 H 7 S 0.244211 -0.038355 -0.262768 0.000000 0.078291
|
|
82 H 7 S 0.062602 -0.017978 -0.101531 0.000000 0.025681
|
|
83 H 7 X 0.000000 0.000000 0.000000 0.008891 0.000000
|
|
84 H 7 Y -0.020630 0.005046 0.014324 0.000000 -0.007053
|
|
85 H 7 Z -0.012077 -0.006022 0.008420 0.000000 0.002867
|
|
86 H 8 S 0.244211 -0.038355 0.262768 0.000000 -0.078291
|
|
87 H 8 S 0.062602 -0.017978 0.101531 0.000000 -0.025681
|
|
88 H 8 X 0.000000 0.000000 0.000000 0.008891 0.000000
|
|
89 H 8 Y 0.020630 -0.005046 0.014324 0.000000 -0.007053
|
|
90 H 8 Z -0.012077 -0.006022 -0.008420 0.000000 -0.002867
|
|
91 H 9 S 0.065452 -0.205334 0.045123 0.000000 0.249889
|
|
92 H 9 S 0.013803 -0.073098 0.022923 0.000000 0.117834
|
|
93 H 9 X 0.000000 0.000000 0.000000 0.005385 0.000000
|
|
94 H 9 Y -0.002563 0.010201 0.000221 0.000000 -0.012608
|
|
95 H 9 Z 0.006090 -0.011661 0.002920 0.000000 0.007590
|
|
96 H 10 S 0.065452 -0.205334 -0.045123 0.000000 -0.249889
|
|
97 H 10 S 0.013803 -0.073098 -0.022923 0.000000 -0.117834
|
|
98 H 10 X 0.000000 0.000000 0.000000 0.005385 0.000000
|
|
99 H 10 Y 0.002563 -0.010201 0.000221 0.000000 -0.012608
|
|
100 H 10 Z 0.006090 -0.011661 -0.002920 0.000000 -0.007590
|
|
|
|
16 17 18 19 20
|
|
-0.5215 -0.3405 -0.2929 0.1790 0.1933
|
|
A A A A A
|
|
1 C 1 S -0.000918 0.000000 0.000000 0.020676 0.000000
|
|
2 C 1 S -0.006406 0.000000 0.000000 -0.013441 0.000000
|
|
3 C 1 S -0.004889 0.000000 0.000000 -0.671853 0.000000
|
|
4 C 1 X 0.000000 -0.048048 -0.348788 0.000000 0.308359
|
|
5 C 1 Y 0.093477 0.000000 0.000000 -0.104871 0.000000
|
|
6 C 1 Z 0.180498 0.000000 0.000000 -0.014368 0.000000
|
|
7 C 1 X 0.000000 -0.028912 -0.308814 0.000000 0.615010
|
|
8 C 1 Y 0.039989 0.000000 0.000000 -0.200014 0.000000
|
|
9 C 1 Z 0.084797 0.000000 0.000000 -0.142960 0.000000
|
|
10 C 1 XX -0.000421 0.000000 0.000000 0.008294 0.000000
|
|
11 C 1 YY 0.014464 0.000000 0.000000 -0.009464 0.000000
|
|
12 C 1 ZZ -0.014043 0.000000 0.000000 0.001171 0.000000
|
|
13 C 1 XY 0.000000 -0.007992 0.008361 0.000000 0.017417
|
|
14 C 1 XZ 0.000000 0.034266 0.011486 0.000000 -0.002331
|
|
15 C 1 YZ 0.017808 0.000000 0.000000 0.001105 0.000000
|
|
16 C 2 S -0.000918 0.000000 0.000000 0.020676 0.000000
|
|
17 C 2 S -0.006406 0.000000 0.000000 -0.013441 0.000000
|
|
18 C 2 S -0.004889 0.000000 0.000000 -0.671853 0.000000
|
|
19 C 2 X 0.000000 -0.048048 0.348788 0.000000 0.308359
|
|
20 C 2 Y -0.093477 0.000000 0.000000 0.104871 0.000000
|
|
21 C 2 Z 0.180498 0.000000 0.000000 -0.014368 0.000000
|
|
22 C 2 X 0.000000 -0.028912 0.308814 0.000000 0.615010
|
|
23 C 2 Y -0.039989 0.000000 0.000000 0.200014 0.000000
|
|
24 C 2 Z 0.084797 0.000000 0.000000 -0.142960 0.000000
|
|
25 C 2 XX -0.000421 0.000000 0.000000 0.008294 0.000000
|
|
26 C 2 YY 0.014464 0.000000 0.000000 -0.009464 0.000000
|
|
27 C 2 ZZ -0.014043 0.000000 0.000000 0.001171 0.000000
|
|
28 C 2 XY 0.000000 0.007992 0.008361 0.000000 -0.017417
|
|
29 C 2 XZ 0.000000 0.034266 -0.011486 0.000000 -0.002331
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30 C 2 YZ -0.017808 0.000000 0.000000 -0.001105 0.000000
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31 C 3 S 0.001571 0.000000 0.000000 0.012809 0.000000
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32 C 3 S 0.024130 0.000000 0.000000 -0.019379 0.000000
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33 C 3 S 0.038308 0.000000 0.000000 -0.326269 0.000000
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34 C 3 X 0.000000 -0.316732 -0.213050 0.000000 -0.154015
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35 C 3 Y -0.370495 0.000000 0.000000 -0.012806 0.000000
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36 C 3 Z -0.065305 0.000000 0.000000 0.034979 0.000000
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37 C 3 X 0.000000 -0.249205 -0.182186 0.000000 -0.324574
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38 C 3 Y -0.149092 0.000000 0.000000 -0.068989 0.000000
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39 C 3 Z -0.019830 0.000000 0.000000 0.098296 0.000000
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40 C 3 XX -0.001433 0.000000 0.000000 0.002640 0.000000
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41 C 3 YY 0.023023 0.000000 0.000000 -0.005284 0.000000
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42 C 3 ZZ -0.021590 0.000000 0.000000 0.002644 0.000000
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43 C 3 XY 0.000000 0.018212 -0.019316 0.000000 0.024322
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44 C 3 XZ 0.000000 -0.008903 -0.023260 0.000000 0.024599
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45 C 3 YZ 0.004534 0.000000 0.000000 -0.009354 0.000000
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46 C 4 S 0.001571 0.000000 0.000000 0.012809 0.000000
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47 C 4 S 0.024130 0.000000 0.000000 -0.019379 0.000000
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48 C 4 S 0.038308 0.000000 0.000000 -0.326269 0.000000
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49 C 4 X 0.000000 -0.316732 0.213050 0.000000 -0.154015
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50 C 4 Y 0.370495 0.000000 0.000000 0.012806 0.000000
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51 C 4 Z -0.065305 0.000000 0.000000 0.034979 0.000000
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52 C 4 X 0.000000 -0.249205 0.182186 0.000000 -0.324574
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53 C 4 Y 0.149092 0.000000 0.000000 0.068989 0.000000
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54 C 4 Z -0.019830 0.000000 0.000000 0.098296 0.000000
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55 C 4 XX -0.001433 0.000000 0.000000 0.002640 0.000000
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56 C 4 YY 0.023023 0.000000 0.000000 -0.005284 0.000000
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57 C 4 ZZ -0.021590 0.000000 0.000000 0.002644 0.000000
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58 C 4 XY 0.000000 -0.018212 -0.019316 0.000000 -0.024322
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59 C 4 XZ 0.000000 -0.008903 0.023260 0.000000 0.024599
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60 C 4 YZ -0.004534 0.000000 0.000000 0.009354 0.000000
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61 N 5 S 0.000076 0.000000 0.000000 0.022201 0.000000
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62 N 5 S -0.033953 0.000000 0.000000 -0.079461 0.000000
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63 N 5 S -0.055256 0.000000 0.000000 -0.695500 0.000000
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64 N 5 X 0.000000 0.355995 0.000000 0.000000 -0.300459
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65 N 5 Y 0.000000 0.000000 0.000000 0.000000 0.000000
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66 N 5 Z -0.012251 0.000000 0.000000 -0.166306 0.000000
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67 N 5 X 0.000000 0.335044 0.000000 0.000000 -0.540658
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68 N 5 Y 0.000000 0.000000 0.000000 0.000000 0.000000
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69 N 5 Z -0.002863 0.000000 0.000000 -0.542505 0.000000
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70 N 5 XX -0.001761 0.000000 0.000000 0.003323 0.000000
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71 N 5 YY 0.014019 0.000000 0.000000 -0.001133 0.000000
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72 N 5 ZZ -0.012258 0.000000 0.000000 -0.002190 0.000000
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73 N 5 XY 0.000000 0.000000 -0.027975 0.000000 0.000000
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74 N 5 XZ 0.000000 0.002071 0.000000 0.000000 -0.016456
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75 N 5 YZ 0.000000 0.000000 0.000000 0.000000 0.000000
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76 H 6 S -0.045144 0.000000 0.000000 0.071451 0.000000
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77 H 6 S -0.026186 0.000000 0.000000 1.350352 0.000000
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78 H 6 X 0.000000 0.017512 0.000000 0.000000 -0.019449
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79 H 6 Y 0.000000 0.000000 0.000000 0.000000 0.000000
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80 H 6 Z 0.001975 0.000000 0.000000 -0.023948 0.000000
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81 H 7 S 0.150777 0.000000 0.000000 0.010240 0.000000
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82 H 7 S 0.067738 0.000000 0.000000 0.691837 0.000000
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83 H 7 X 0.000000 -0.002485 -0.014002 0.000000 0.021877
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84 H 7 Y -0.007418 0.000000 0.000000 -0.014090 0.000000
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85 H 7 Z -0.000730 0.000000 0.000000 0.000400 0.000000
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86 H 8 S 0.150777 0.000000 0.000000 0.010240 0.000000
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87 H 8 S 0.067738 0.000000 0.000000 0.691837 0.000000
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88 H 8 X 0.000000 -0.002485 0.014002 0.000000 0.021877
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89 H 8 Y 0.007418 0.000000 0.000000 0.014090 0.000000
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90 H 8 Z -0.000730 0.000000 0.000000 0.000400 0.000000
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91 H 9 S -0.142603 0.000000 0.000000 0.034655 0.000000
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92 H 9 S -0.061430 0.000000 0.000000 0.382690 0.000000
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93 H 9 X 0.000000 -0.012829 -0.008588 0.000000 -0.009695
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94 H 9 Y -0.002310 0.000000 0.000000 -0.001547 0.000000
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95 H 9 Z -0.012635 0.000000 0.000000 0.002516 0.000000
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96 H 10 S -0.142603 0.000000 0.000000 0.034655 0.000000
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97 H 10 S -0.061430 0.000000 0.000000 0.382690 0.000000
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98 H 10 X 0.000000 -0.012829 0.008588 0.000000 -0.009695
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99 H 10 Y 0.002310 0.000000 0.000000 0.001547 0.000000
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100 H 10 Z -0.012635 0.000000 0.000000 0.002516 0.000000
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|
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21 22 23 24 25
|
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0.2305 0.2308 0.2471 0.2495 0.2565
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A A A A A
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1 C 1 S 0.016246 -0.013779 0.000000 0.020809 -0.014190
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2 C 1 S -0.034904 0.069503 0.000000 -0.078249 -0.067300
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3 C 1 S -0.415717 0.853619 0.000000 -0.606304 0.718489
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4 C 1 X 0.000000 0.000000 -0.200246 0.000000 0.000000
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5 C 1 Y -0.031166 0.147284 0.000000 -0.065772 -0.007315
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6 C 1 Z -0.048585 0.069278 0.000000 -0.050571 0.004162
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7 C 1 X 0.000000 0.000000 -0.521515 0.000000 0.000000
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8 C 1 Y -0.141799 1.092973 0.000000 -0.863125 -0.819828
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|
9 C 1 Z -0.246708 0.408201 0.000000 -0.386969 -0.137995
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10 C 1 XX -0.000321 0.000054 0.000000 -0.004594 -0.019317
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|
11 C 1 YY 0.008352 0.008825 0.000000 0.005030 0.000917
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12 C 1 ZZ -0.008031 -0.008880 0.000000 -0.000436 0.018400
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13 C 1 XY 0.000000 0.000000 0.000755 0.000000 0.000000
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14 C 1 XZ 0.000000 0.000000 -0.036036 0.000000 0.000000
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15 C 1 YZ 0.001320 0.012559 0.000000 -0.018109 0.002989
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16 C 2 S 0.016246 0.013779 0.000000 0.020809 0.014190
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17 C 2 S -0.034904 -0.069503 0.000000 -0.078249 0.067300
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18 C 2 S -0.415717 -0.853619 0.000000 -0.606304 -0.718489
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19 C 2 X 0.000000 0.000000 0.200246 0.000000 0.000000
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20 C 2 Y 0.031166 0.147284 0.000000 0.065772 -0.007315
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21 C 2 Z -0.048585 -0.069278 0.000000 -0.050571 -0.004162
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22 C 2 X 0.000000 0.000000 0.521515 0.000000 0.000000
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23 C 2 Y 0.141799 1.092973 0.000000 0.863125 -0.819828
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24 C 2 Z -0.246708 -0.408201 0.000000 -0.386969 0.137995
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25 C 2 XX -0.000321 -0.000054 0.000000 -0.004594 0.019317
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26 C 2 YY 0.008352 -0.008825 0.000000 0.005030 -0.000917
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27 C 2 ZZ -0.008031 0.008880 0.000000 -0.000436 -0.018400
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28 C 2 XY 0.000000 0.000000 0.000755 0.000000 0.000000
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29 C 2 XZ 0.000000 0.000000 0.036036 0.000000 0.000000
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30 C 2 YZ -0.001320 0.012559 0.000000 0.018109 0.002989
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31 C 3 S 0.024505 -0.016238 0.000000 -0.009459 0.000977
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32 C 3 S -0.023299 -0.026212 0.000000 0.050559 0.134482
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|
33 C 3 S -0.956069 0.798119 0.000000 0.483787 -0.107208
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|
34 C 3 X 0.000000 0.000000 0.319925 0.000000 0.000000
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35 C 3 Y -0.090137 0.024210 0.000000 0.057719 0.049424
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|
36 C 3 Z 0.110239 -0.060070 0.000000 -0.058721 -0.092830
|
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37 C 3 X 0.000000 0.000000 0.819520 0.000000 0.000000
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38 C 3 Y -0.377084 -0.256028 0.000000 0.507450 1.066757
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|
39 C 3 Z 0.405645 -0.074088 0.000000 -0.543729 -1.463334
|
|
40 C 3 XX 0.003125 -0.008642 0.000000 -0.002622 0.014562
|
|
41 C 3 YY 0.001417 0.008858 0.000000 0.006627 -0.014852
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42 C 3 ZZ -0.004542 -0.000216 0.000000 -0.004004 0.000290
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43 C 3 XY 0.000000 0.000000 0.018036 0.000000 0.000000
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44 C 3 XZ 0.000000 0.000000 -0.006782 0.000000 0.000000
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45 C 3 YZ 0.005863 -0.007401 0.000000 -0.008297 -0.011595
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46 C 4 S 0.024505 0.016238 0.000000 -0.009459 -0.000977
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47 C 4 S -0.023299 0.026212 0.000000 0.050559 -0.134482
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48 C 4 S -0.956069 -0.798119 0.000000 0.483787 0.107208
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49 C 4 X 0.000000 0.000000 -0.319925 0.000000 0.000000
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50 C 4 Y 0.090137 0.024210 0.000000 -0.057719 0.049424
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51 C 4 Z 0.110239 0.060070 0.000000 -0.058721 0.092830
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52 C 4 X 0.000000 0.000000 -0.819520 0.000000 0.000000
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53 C 4 Y 0.377084 -0.256028 0.000000 -0.507450 1.066757
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54 C 4 Z 0.405645 0.074088 0.000000 -0.543729 1.463334
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55 C 4 XX 0.003125 0.008642 0.000000 -0.002622 -0.014562
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56 C 4 YY 0.001417 -0.008858 0.000000 0.006627 0.014852
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57 C 4 ZZ -0.004542 0.000216 0.000000 -0.004004 -0.000290
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58 C 4 XY 0.000000 0.000000 0.018036 0.000000 0.000000
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59 C 4 XZ 0.000000 0.000000 0.006782 0.000000 0.000000
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60 C 4 YZ -0.005863 -0.007401 0.000000 0.008297 -0.011595
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61 N 5 S -0.023044 0.000000 0.000000 0.006403 0.000000
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62 N 5 S 0.044667 0.000000 0.000000 0.104384 0.000000
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63 N 5 S 0.669801 0.000000 0.000000 0.084906 0.000000
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64 N 5 X 0.000000 0.000000 0.000000 0.000000 0.000000
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65 N 5 Y 0.000000 -0.027877 0.000000 0.000000 0.004734
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66 N 5 Z 0.107894 0.000000 0.000000 -0.002726 0.000000
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67 N 5 X 0.000000 0.000000 0.000000 0.000000 0.000000
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68 N 5 Y 0.000000 -0.030039 0.000000 0.000000 -0.286979
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69 N 5 Z 0.484205 0.000000 0.000000 0.327514 0.000000
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70 N 5 XX -0.007145 0.000000 0.000000 0.004062 0.000000
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71 N 5 YY -0.015714 0.000000 0.000000 -0.010865 0.000000
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72 N 5 ZZ 0.022859 0.000000 0.000000 0.006803 0.000000
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73 N 5 XY 0.000000 0.000000 -0.028232 0.000000 0.000000
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74 N 5 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
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75 N 5 YZ 0.000000 -0.005540 0.000000 0.000000 0.014931
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76 H 6 S -0.023313 0.000000 0.000000 -0.059510 0.000000
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77 H 6 S -1.005480 0.000000 0.000000 -0.600209 0.000000
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78 H 6 X 0.000000 0.000000 0.000000 0.000000 0.000000
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79 H 6 Y 0.000000 -0.009450 0.000000 0.000000 0.019169
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80 H 6 Z 0.029915 0.000000 0.000000 0.007150 0.000000
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81 H 7 S 0.021849 0.008441 0.000000 0.021364 0.026117
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82 H 7 S 0.634872 -1.820300 0.000000 1.488846 0.607268
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83 H 7 X 0.000000 0.000000 -0.015417 0.000000 0.000000
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84 H 7 Y -0.002398 0.021207 0.000000 -0.010657 0.004890
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85 H 7 Z -0.003872 0.010147 0.000000 -0.008974 0.001707
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86 H 8 S 0.021849 -0.008441 0.000000 0.021364 -0.026117
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87 H 8 S 0.634872 1.820300 0.000000 1.488846 -0.607268
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88 H 8 X 0.000000 0.000000 0.015417 0.000000 0.000000
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89 H 8 Y 0.002398 0.021207 0.000000 0.010657 0.004890
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90 H 8 Z -0.003872 -0.010147 0.000000 -0.008974 -0.001707
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91 H 9 S -0.013465 0.017940 0.000000 -0.009223 -0.023102
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|
92 H 9 S 1.201565 -0.275913 0.000000 -1.127250 -2.067565
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93 H 9 X 0.000000 0.000000 0.021639 0.000000 0.000000
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94 H 9 Y -0.009248 0.009880 0.000000 0.011972 0.005289
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95 H 9 Z 0.015893 -0.007204 0.000000 -0.009024 -0.013432
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96 H 10 S -0.013465 -0.017940 0.000000 -0.009223 0.023102
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97 H 10 S 1.201565 0.275913 0.000000 -1.127250 2.067565
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98 H 10 X 0.000000 0.000000 -0.021639 0.000000 0.000000
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99 H 10 Y 0.009248 0.009880 0.000000 -0.011972 0.005289
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100 H 10 Z 0.015893 0.007204 0.000000 -0.009024 0.013432
|
|
|
|
26 27 28 29 30
|
|
0.3990 0.4002 0.4573 0.4771 0.5731
|
|
A A A A A
|
|
1 C 1 S 0.003628 -0.002589 -0.087834 -0.021581 0.093987
|
|
2 C 1 S 0.016954 0.074467 -0.045528 0.080785 0.203038
|
|
3 C 1 S 0.380351 0.636542 2.876346 2.594518 0.057139
|
|
4 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
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|
5 C 1 Y 0.082459 -0.111733 -0.034410 -0.128061 -0.114765
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|
6 C 1 Z -0.154869 0.004549 -0.119972 0.073070 -0.128664
|
|
7 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
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|
8 C 1 Y 0.682211 -0.332642 -1.861528 -0.655248 0.053330
|
|
9 C 1 Z -1.436756 0.743022 -0.977098 -2.823592 -0.018885
|
|
10 C 1 XX -0.004791 -0.004019 -0.022197 -0.017205 -0.079700
|
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11 C 1 YY 0.014197 0.012552 0.000506 0.004217 0.101226
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|
12 C 1 ZZ -0.009405 -0.008533 0.021691 0.012988 -0.021526
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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 0.007037 0.020394 -0.034334 0.051026 0.109489
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|
16 C 2 S 0.003628 0.002589 -0.087834 0.021581 0.093987
|
|
17 C 2 S 0.016954 -0.074467 -0.045528 -0.080785 0.203038
|
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18 C 2 S 0.380351 -0.636542 2.876346 -2.594518 0.057139
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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 -0.082459 -0.111733 0.034410 -0.128061 0.114765
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21 C 2 Z -0.154869 -0.004549 -0.119972 -0.073070 -0.128664
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22 C 2 X 0.000000 0.000000 0.000000 0.000000 0.000000
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23 C 2 Y -0.682211 -0.332642 1.861528 -0.655248 -0.053330
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24 C 2 Z -1.436756 -0.743022 -0.977098 2.823592 -0.018885
|
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25 C 2 XX -0.004791 0.004019 -0.022197 0.017205 -0.079700
|
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26 C 2 YY 0.014197 -0.012552 0.000506 -0.004217 0.101226
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27 C 2 ZZ -0.009405 0.008533 0.021691 -0.012988 -0.021526
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28 C 2 XY 0.000000 0.000000 0.000000 0.000000 0.000000
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29 C 2 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
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30 C 2 YZ -0.007037 0.020394 0.034334 0.051026 -0.109489
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31 C 3 S 0.026048 -0.045455 0.018665 0.065174 0.076502
|
|
32 C 3 S -0.011326 0.021062 -0.065482 0.049479 0.128715
|
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33 C 3 S -1.211911 2.078733 -1.948747 -2.860748 -0.270320
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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 -0.050919 -0.158842 0.113287 -0.115137 0.077155
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|
36 C 3 Z -0.122988 0.023797 -0.024960 -0.128695 0.126571
|
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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 -0.518129 -1.686758 -0.235178 -0.741052 -0.225869
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39 C 3 Z -0.655626 0.260521 -1.692539 -2.817004 -0.320427
|
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40 C 3 XX 0.003264 -0.024978 0.055324 0.044260 -0.079068
|
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41 C 3 YY 0.006930 0.003293 -0.025448 -0.009650 -0.005639
|
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42 C 3 ZZ -0.010194 0.021685 -0.029876 -0.034610 0.084707
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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 0.021558 -0.011719 0.031403 -0.031049 -0.114878
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46 C 4 S 0.026048 0.045455 0.018665 -0.065174 0.076502
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47 C 4 S -0.011326 -0.021062 -0.065482 -0.049479 0.128715
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48 C 4 S -1.211911 -2.078733 -1.948747 2.860748 -0.270320
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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 0.050919 -0.158842 -0.113287 -0.115137 -0.077155
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51 C 4 Z -0.122988 -0.023797 -0.024960 0.128695 0.126571
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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 0.518129 -1.686758 0.235178 -0.741052 0.225869
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54 C 4 Z -0.655626 -0.260521 -1.692539 2.817004 -0.320427
|
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55 C 4 XX 0.003264 0.024978 0.055324 -0.044260 -0.079068
|
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56 C 4 YY 0.006930 -0.003293 -0.025448 0.009650 -0.005639
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57 C 4 ZZ -0.010194 -0.021685 -0.029876 0.034610 0.084707
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58 C 4 XY 0.000000 0.000000 0.000000 0.000000 0.000000
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59 C 4 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
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60 C 4 YZ -0.021558 -0.011719 -0.031403 -0.031049 0.114878
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61 N 5 S -0.050943 0.000000 0.083475 0.000000 -0.008673
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62 N 5 S 0.056131 0.000000 0.034777 0.000000 -0.054574
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63 N 5 S 1.701115 0.000000 -2.272648 0.000000 0.185005
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64 N 5 X 0.000000 0.000000 0.000000 0.000000 0.000000
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65 N 5 Y 0.000000 -0.247546 0.000000 0.063795 0.000000
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66 N 5 Z -0.171546 0.000000 0.081211 0.000000 0.014644
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67 N 5 X 0.000000 0.000000 0.000000 0.000000 0.000000
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68 N 5 Y 0.000000 -0.963177 0.000000 0.488659 0.000000
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69 N 5 Z -0.652394 0.000000 1.297095 0.000000 -0.160542
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70 N 5 XX -0.017487 0.000000 0.046947 0.000000 -0.060814
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71 N 5 YY -0.012783 0.000000 -0.030199 0.000000 -0.034167
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72 N 5 ZZ 0.030270 0.000000 -0.016749 0.000000 0.094981
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73 N 5 XY 0.000000 0.000000 0.000000 0.000000 0.000000
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74 N 5 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
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75 N 5 YZ 0.000000 -0.006136 0.000000 -0.066761 0.000000
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76 H 6 S 0.106791 0.000000 -0.070362 0.000000 0.418970
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77 H 6 S 0.715448 0.000000 -0.516638 0.000000 -0.276753
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78 H 6 X 0.000000 0.000000 0.000000 0.000000 0.000000
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79 H 6 Y 0.000000 -0.004137 0.000000 -0.083850 0.000000
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80 H 6 Z 0.021617 0.000000 -0.008996 0.000000 0.071331
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81 H 7 S 0.051851 0.090158 -0.106520 0.094967 0.357914
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82 H 7 S -0.125278 -0.073286 0.980718 0.777452 -0.208351
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83 H 7 X 0.000000 0.000000 0.000000 0.000000 0.000000
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84 H 7 Y 0.012698 0.005180 -0.004749 0.013120 0.070510
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85 H 7 Z -0.018377 0.017817 0.006327 0.009501 0.042097
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86 H 8 S 0.051851 -0.090158 -0.106520 -0.094967 0.357914
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87 H 8 S -0.125278 0.073286 0.980718 -0.777452 -0.208351
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88 H 8 X 0.000000 0.000000 0.000000 0.000000 0.000000
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89 H 8 Y -0.012698 0.005180 0.004749 0.013120 -0.070510
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90 H 8 Z -0.018377 -0.017817 0.006327 -0.009501 0.042097
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91 H 9 S -0.095925 0.051968 -0.089756 0.059370 0.349518
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92 H 9 S -0.114658 0.668395 -0.482043 -0.734156 -0.347900
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93 H 9 X 0.000000 0.000000 0.000000 0.000000 0.000000
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94 H 9 Y -0.010688 -0.005787 -0.034217 0.005821 0.030240
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95 H 9 Z 0.006901 -0.020131 0.005500 0.012295 -0.068993
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96 H 10 S -0.095925 -0.051968 -0.089756 -0.059370 0.349518
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97 H 10 S -0.114658 -0.668395 -0.482043 0.734156 -0.347900
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98 H 10 X 0.000000 0.000000 0.000000 0.000000 0.000000
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99 H 10 Y 0.010688 -0.005787 0.034217 0.005821 -0.030240
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100 H 10 Z 0.006901 0.020131 0.005500 -0.012295 -0.068993
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|
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31 32 33 34 35
|
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0.6228 0.6966 0.6973 0.7309 0.7391
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A A A A A
|
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2 C 1 S -0.016929 0.000000 -0.137024 0.260303 0.000000
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3 C 1 S 2.717291 0.000000 1.193914 0.464384 0.000000
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4 C 1 X 0.000000 -0.537002 0.000000 0.000000 -0.598708
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5 C 1 Y -0.064981 0.000000 0.006340 -0.107061 0.000000
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6 C 1 Z 0.146188 0.000000 0.237149 -0.250544 0.000000
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7 C 1 X 0.000000 0.557001 0.000000 0.000000 0.707448
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8 C 1 Y -2.459526 0.000000 -1.037632 -0.259259 0.000000
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9 C 1 Z 0.339146 0.000000 -0.791360 0.066534 0.000000
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10 C 1 XX 0.032541 0.000000 0.075464 -0.093922 0.000000
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11 C 1 YY -0.017587 0.000000 0.043692 0.061725 0.000000
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12 C 1 ZZ -0.014954 0.000000 -0.119155 0.032197 0.000000
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13 C 1 XY 0.000000 0.048716 0.000000 0.000000 0.070031
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14 C 1 XZ 0.000000 0.052305 0.000000 0.000000 0.045060
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15 C 1 YZ -0.028687 0.000000 0.020399 0.019238 0.000000
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17 C 2 S 0.016929 0.000000 -0.137024 -0.260303 0.000000
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18 C 2 S -2.717291 0.000000 1.193914 -0.464384 0.000000
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19 C 2 X 0.000000 -0.537002 0.000000 0.000000 0.598708
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20 C 2 Y -0.064981 0.000000 -0.006340 -0.107061 0.000000
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21 C 2 Z -0.146188 0.000000 0.237149 0.250544 0.000000
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22 C 2 X 0.000000 0.557001 0.000000 0.000000 -0.707448
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23 C 2 Y -2.459526 0.000000 1.037632 -0.259259 0.000000
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24 C 2 Z -0.339146 0.000000 -0.791360 -0.066534 0.000000
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25 C 2 XX -0.032541 0.000000 0.075464 0.093922 0.000000
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26 C 2 YY 0.017587 0.000000 0.043692 -0.061725 0.000000
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27 C 2 ZZ 0.014954 0.000000 -0.119155 -0.032197 0.000000
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28 C 2 XY 0.000000 -0.048716 0.000000 0.000000 0.070031
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29 C 2 XZ 0.000000 0.052305 0.000000 0.000000 -0.045060
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30 C 2 YZ -0.028687 0.000000 -0.020399 0.019238 0.000000
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31 C 3 S 0.047942 0.000000 -0.059774 0.098781 0.000000
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32 C 3 S -0.101272 0.000000 -0.210856 0.032021 0.000000
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33 C 3 S -4.099954 0.000000 -0.649908 -1.500664 0.000000
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34 C 3 X 0.000000 -0.405299 0.000000 0.000000 -0.314459
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35 C 3 Y 0.038838 0.000000 -0.235377 0.230865 0.000000
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36 C 3 Z -0.052825 0.000000 -0.269985 0.311293 0.000000
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37 C 3 X 0.000000 0.264665 0.000000 0.000000 0.350414
|
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38 C 3 Y 3.166455 0.000000 0.352932 0.845857 0.000000
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39 C 3 Z -1.214796 0.000000 -0.274020 -1.085015 0.000000
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40 C 3 XX 0.030614 0.000000 0.001586 -0.115410 0.000000
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41 C 3 YY -0.037960 0.000000 0.000148 0.078816 0.000000
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42 C 3 ZZ 0.007346 0.000000 -0.001734 0.036594 0.000000
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43 C 3 XY 0.000000 0.040996 0.000000 0.000000 -0.030019
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44 C 3 XZ 0.000000 -0.089789 0.000000 0.000000 -0.088158
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45 C 3 YZ -0.019196 0.000000 -0.041100 -0.032537 0.000000
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46 C 4 S -0.047942 0.000000 -0.059774 -0.098781 0.000000
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47 C 4 S 0.101272 0.000000 -0.210856 -0.032021 0.000000
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48 C 4 S 4.099954 0.000000 -0.649908 1.500664 0.000000
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49 C 4 X 0.000000 -0.405299 0.000000 0.000000 0.314459
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50 C 4 Y 0.038838 0.000000 0.235377 0.230865 0.000000
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51 C 4 Z 0.052825 0.000000 -0.269985 -0.311293 0.000000
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52 C 4 X 0.000000 0.264665 0.000000 0.000000 -0.350414
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53 C 4 Y 3.166455 0.000000 -0.352932 0.845857 0.000000
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54 C 4 Z 1.214796 0.000000 -0.274020 1.085015 0.000000
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55 C 4 XX -0.030614 0.000000 0.001586 0.115410 0.000000
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56 C 4 YY 0.037960 0.000000 0.000148 -0.078816 0.000000
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57 C 4 ZZ -0.007346 0.000000 -0.001734 -0.036594 0.000000
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58 C 4 XY 0.000000 -0.040996 0.000000 0.000000 -0.030019
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59 C 4 XZ 0.000000 -0.089789 0.000000 0.000000 0.088158
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60 C 4 YZ -0.019196 0.000000 0.041100 -0.032537 0.000000
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61 N 5 S 0.000000 0.000000 -0.019661 0.000000 0.000000
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62 N 5 S 0.000000 0.000000 -0.208829 0.000000 0.000000
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63 N 5 S 0.000000 0.000000 -0.889298 0.000000 0.000000
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64 N 5 X 0.000000 -0.054881 0.000000 0.000000 0.000000
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65 N 5 Y -0.312136 0.000000 0.000000 0.106246 0.000000
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66 N 5 Z 0.000000 0.000000 -0.035716 0.000000 0.000000
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67 N 5 X 0.000000 -0.184782 0.000000 0.000000 0.000000
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68 N 5 Y -1.832603 0.000000 0.000000 -0.177955 0.000000
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69 N 5 Z 0.000000 0.000000 0.871939 0.000000 0.000000
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70 N 5 XX 0.000000 0.000000 -0.029028 0.000000 0.000000
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71 N 5 YY 0.000000 0.000000 -0.041881 0.000000 0.000000
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72 N 5 ZZ 0.000000 0.000000 0.070909 0.000000 0.000000
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73 N 5 XY 0.000000 0.000000 0.000000 0.000000 -0.043631
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74 N 5 XZ 0.000000 0.041379 0.000000 0.000000 0.000000
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75 N 5 YZ -0.013394 0.000000 0.000000 0.000233 0.000000
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76 H 6 S 0.000000 0.000000 0.406643 0.000000 0.000000
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77 H 6 S 0.000000 0.000000 -0.648038 0.000000 0.000000
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78 H 6 X 0.000000 0.024317 0.000000 0.000000 0.000000
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79 H 6 Y -0.024072 0.000000 0.000000 0.017538 0.000000
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80 H 6 Z 0.000000 0.000000 0.150518 0.000000 0.000000
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81 H 7 S -0.228437 0.000000 -0.058881 0.277345 0.000000
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82 H 7 S 0.795183 0.000000 0.522421 -0.078495 0.000000
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83 H 7 X 0.000000 -0.021453 0.000000 0.000000 0.002663
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84 H 7 Y -0.034783 0.000000 -0.013137 0.060646 0.000000
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85 H 7 Z -0.016107 0.000000 -0.026325 0.025743 0.000000
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86 H 8 S 0.228437 0.000000 -0.058881 -0.277345 0.000000
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87 H 8 S -0.795183 0.000000 0.522421 0.078495 0.000000
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88 H 8 X 0.000000 -0.021453 0.000000 0.000000 -0.002663
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89 H 8 Y -0.034783 0.000000 0.013137 0.060646 0.000000
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90 H 8 Z 0.016107 0.000000 -0.026325 -0.025743 0.000000
|
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91 H 9 S 0.090572 0.000000 0.242389 0.396644 0.000000
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92 H 9 S -1.139858 0.000000 -0.384868 -0.806293 0.000000
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93 H 9 X 0.000000 -0.009989 0.000000 0.000000 0.005113
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94 H 9 Y 0.012588 0.000000 0.029524 0.085725 0.000000
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95 H 9 Z -0.012172 0.000000 -0.021490 -0.059450 0.000000
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96 H 10 S -0.090572 0.000000 0.242389 -0.396644 0.000000
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97 H 10 S 1.139858 0.000000 -0.384868 0.806293 0.000000
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98 H 10 X 0.000000 -0.009989 0.000000 0.000000 -0.005113
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99 H 10 Y 0.012588 0.000000 -0.029524 0.085725 0.000000
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100 H 10 Z 0.012172 0.000000 -0.021490 0.059450 0.000000
|
|
|
|
36 37 38 39 40
|
|
0.7500 0.7631 0.7792 0.7810 0.8624
|
|
A A A A A
|
|
1 C 1 S -0.035759 0.093036 0.000000 0.205751 0.000000
|
|
2 C 1 S -0.023645 0.105449 0.000000 0.579638 0.000000
|
|
3 C 1 S 0.585054 -1.408844 0.000000 -0.747116 0.000000
|
|
4 C 1 X 0.000000 0.000000 -0.454039 0.000000 0.379557
|
|
5 C 1 Y 0.213180 -0.391411 0.000000 -0.324780 0.000000
|
|
6 C 1 Z -0.316015 0.381043 0.000000 0.167932 0.000000
|
|
7 C 1 X 0.000000 0.000000 0.723060 0.000000 -0.785670
|
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8 C 1 Y -0.554859 0.730837 0.000000 0.813763 0.000000
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9 C 1 Z -0.041622 0.652966 0.000000 -0.223583 0.000000
|
|
10 C 1 XX 0.013657 -0.035750 0.000000 0.053663 0.000000
|
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11 C 1 YY 0.016546 0.045600 0.000000 -0.159430 0.000000
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12 C 1 ZZ -0.030203 -0.009851 0.000000 0.105767 0.000000
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13 C 1 XY 0.000000 0.000000 0.000037 0.000000 0.018945
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14 C 1 XZ 0.000000 0.000000 -0.064063 0.000000 0.077581
|
|
15 C 1 YZ -0.045858 0.127810 0.000000 0.038899 0.000000
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|
16 C 2 S -0.035759 -0.093036 0.000000 0.205751 0.000000
|
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17 C 2 S -0.023645 -0.105449 0.000000 0.579638 0.000000
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18 C 2 S 0.585054 1.408844 0.000000 -0.747116 0.000000
|
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19 C 2 X 0.000000 0.000000 -0.454039 0.000000 -0.379557
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20 C 2 Y -0.213180 -0.391411 0.000000 0.324780 0.000000
|
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21 C 2 Z -0.316015 -0.381043 0.000000 0.167932 0.000000
|
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22 C 2 X 0.000000 0.000000 0.723060 0.000000 0.785670
|
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23 C 2 Y 0.554859 0.730837 0.000000 -0.813763 0.000000
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24 C 2 Z -0.041622 -0.652966 0.000000 -0.223583 0.000000
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25 C 2 XX 0.013657 0.035750 0.000000 0.053663 0.000000
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26 C 2 YY 0.016546 -0.045600 0.000000 -0.159430 0.000000
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27 C 2 ZZ -0.030203 0.009851 0.000000 0.105767 0.000000
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28 C 2 XY 0.000000 0.000000 -0.000037 0.000000 0.018945
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29 C 2 XZ 0.000000 0.000000 -0.064063 0.000000 -0.077581
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30 C 2 YZ 0.045858 0.127810 0.000000 -0.038899 0.000000
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31 C 3 S 0.161592 0.030199 0.000000 0.097568 0.000000
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32 C 3 S 0.250098 0.150363 0.000000 0.200275 0.000000
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33 C 3 S -0.513938 0.171343 0.000000 -0.011827 0.000000
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34 C 3 X 0.000000 0.000000 0.543960 0.000000 -0.668267
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35 C 3 Y -0.369003 -0.002806 0.000000 -0.122114 0.000000
|
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36 C 3 Z 0.009930 0.082064 0.000000 0.061390 0.000000
|
|
37 C 3 X 0.000000 0.000000 -0.717658 0.000000 1.333909
|
|
38 C 3 Y 0.481516 1.052016 0.000000 -0.026750 0.000000
|
|
39 C 3 Z -0.506603 1.211624 0.000000 -0.154274 0.000000
|
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40 C 3 XX -0.134809 0.069144 0.000000 -0.093413 0.000000
|
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41 C 3 YY 0.065177 -0.068666 0.000000 0.015882 0.000000
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42 C 3 ZZ 0.069632 -0.000478 0.000000 0.077531 0.000000
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43 C 3 XY 0.000000 0.000000 -0.105198 0.000000 -0.046161
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44 C 3 XZ 0.000000 0.000000 -0.012731 0.000000 0.035188
|
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45 C 3 YZ -0.013734 -0.042633 0.000000 -0.022634 0.000000
|
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46 C 4 S 0.161592 -0.030199 0.000000 0.097568 0.000000
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47 C 4 S 0.250098 -0.150363 0.000000 0.200275 0.000000
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48 C 4 S -0.513938 -0.171343 0.000000 -0.011827 0.000000
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49 C 4 X 0.000000 0.000000 0.543960 0.000000 0.668267
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50 C 4 Y 0.369003 -0.002806 0.000000 0.122114 0.000000
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51 C 4 Z 0.009930 -0.082064 0.000000 0.061390 0.000000
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52 C 4 X 0.000000 0.000000 -0.717658 0.000000 -1.333909
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53 C 4 Y -0.481516 1.052016 0.000000 0.026750 0.000000
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54 C 4 Z -0.506603 -1.211624 0.000000 -0.154274 0.000000
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55 C 4 XX -0.134809 -0.069144 0.000000 -0.093413 0.000000
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56 C 4 YY 0.065177 0.068666 0.000000 0.015882 0.000000
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57 C 4 ZZ 0.069632 0.000478 0.000000 0.077531 0.000000
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58 C 4 XY 0.000000 0.000000 0.105198 0.000000 -0.046161
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59 C 4 XZ 0.000000 0.000000 -0.012731 0.000000 -0.035188
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60 C 4 YZ 0.013734 -0.042633 0.000000 0.022634 0.000000
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61 N 5 S 0.008416 0.000000 0.000000 -0.081384 0.000000
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62 N 5 S 0.103198 0.000000 0.000000 -0.265082 0.000000
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63 N 5 S -0.520833 0.000000 0.000000 1.273960 0.000000
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64 N 5 X 0.000000 0.000000 -0.106996 0.000000 0.000000
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65 N 5 Y 0.000000 -0.100912 0.000000 0.000000 0.000000
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66 N 5 Z 0.131119 0.000000 0.000000 0.149414 0.000000
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67 N 5 X 0.000000 0.000000 -0.087738 0.000000 0.000000
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68 N 5 Y 0.000000 -0.130577 0.000000 0.000000 0.000000
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69 N 5 Z -0.112027 0.000000 0.000000 -0.513892 0.000000
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70 N 5 XX 0.095681 0.000000 0.000000 -0.153818 0.000000
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71 N 5 YY -0.011801 0.000000 0.000000 0.115956 0.000000
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72 N 5 ZZ -0.083880 0.000000 0.000000 0.037862 0.000000
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73 N 5 XY 0.000000 0.000000 0.000000 0.000000 0.029671
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74 N 5 XZ 0.000000 0.000000 0.049050 0.000000 0.000000
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75 N 5 YZ 0.000000 -0.102762 0.000000 0.000000 0.000000
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76 H 6 S -0.406734 0.000000 0.000000 0.198064 0.000000
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77 H 6 S 0.355562 0.000000 0.000000 0.032922 0.000000
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78 H 6 X 0.000000 0.000000 0.040789 0.000000 0.000000
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79 H 6 Y 0.000000 -0.107030 0.000000 0.000000 0.000000
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80 H 6 Z -0.154248 0.000000 0.000000 0.060220 0.000000
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81 H 7 S -0.149157 0.364500 0.000000 -0.405311 0.000000
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82 H 7 S 0.271402 -0.713354 0.000000 0.210800 0.000000
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83 H 7 X 0.000000 0.000000 -0.008968 0.000000 -0.005750
|
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84 H 7 Y -0.013827 0.073064 0.000000 -0.080346 0.000000
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85 H 7 Z -0.054430 0.080077 0.000000 -0.011275 0.000000
|
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86 H 8 S -0.149157 -0.364500 0.000000 -0.405311 0.000000
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87 H 8 S 0.271402 0.713354 0.000000 0.210800 0.000000
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88 H 8 X 0.000000 0.000000 -0.008968 0.000000 0.005750
|
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89 H 8 Y 0.013827 0.073064 0.000000 0.080346 0.000000
|
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90 H 8 Z -0.054430 -0.080077 0.000000 -0.011275 0.000000
|
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91 H 9 S 0.315716 -0.087721 0.000000 -0.034571 0.000000
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92 H 9 S -0.448086 0.133861 0.000000 -0.136767 0.000000
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93 H 9 X 0.000000 0.000000 0.000458 0.000000 0.003338
|
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94 H 9 Y 0.038835 0.022624 0.000000 0.020141 0.000000
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95 H 9 Z -0.086473 0.048464 0.000000 -0.031365 0.000000
|
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96 H 10 S 0.315716 0.087721 0.000000 -0.034571 0.000000
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97 H 10 S -0.448086 -0.133861 0.000000 -0.136767 0.000000
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98 H 10 X 0.000000 0.000000 0.000458 0.000000 -0.003338
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99 H 10 Y -0.038835 0.022624 0.000000 -0.020141 0.000000
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100 H 10 Z -0.086473 -0.048464 0.000000 -0.031365 0.000000
|
|
|
|
41 42 43 44 45
|
|
0.8784 0.8893 0.9786 0.9804 1.0048
|
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A A A A A
|
|
1 C 1 S 0.055872 -0.109473 0.061912 -0.271532 0.018438
|
|
2 C 1 S 0.138966 -0.260471 0.117931 -0.584954 0.087349
|
|
3 C 1 S -1.189960 0.152005 0.860938 1.168131 -1.016279
|
|
4 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
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5 C 1 Y -0.108381 -0.255728 0.364965 -0.452908 -0.180542
|
|
6 C 1 Z -0.375165 -0.304524 0.188326 -0.171734 0.021422
|
|
7 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
8 C 1 Y 0.614140 1.264831 -1.798781 1.339705 1.132904
|
|
9 C 1 Z 1.744973 0.888369 -1.227352 0.764974 -0.204949
|
|
10 C 1 XX 0.041754 0.062994 -0.065666 0.008106 0.142150
|
|
11 C 1 YY 0.113789 0.084248 -0.048935 0.099310 -0.135408
|
|
12 C 1 ZZ -0.155543 -0.147243 0.114601 -0.107416 -0.006742
|
|
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
|
|
15 C 1 YZ -0.095483 0.068066 0.104195 0.115220 0.036903
|
|
16 C 2 S 0.055872 0.109473 -0.061912 -0.271532 0.018438
|
|
17 C 2 S 0.138966 0.260471 -0.117931 -0.584954 0.087349
|
|
18 C 2 S -1.189960 -0.152005 -0.860938 1.168131 -1.016279
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1.0636 1.0773 1.0898 1.1315 1.1463
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51 52 53 54 55
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1.2421 1.2509 1.2791 1.2993 1.3350
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65 N 5 Y 0.000000 0.000000 -0.161190 0.000000 0.000000
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66 N 5 Z 0.000000 -0.255744 0.000000 0.000000 0.000000
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67 N 5 X 0.135720 0.000000 0.000000 0.000000 0.000000
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68 N 5 Y 0.000000 0.000000 -0.110123 0.000000 0.000000
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69 N 5 Z 0.000000 -0.316297 0.000000 0.000000 0.000000
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70 N 5 XX 0.000000 -0.058750 0.000000 0.000000 0.000000
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71 N 5 YY 0.000000 0.000785 0.000000 0.000000 0.000000
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72 N 5 ZZ 0.000000 0.057965 0.000000 0.000000 0.000000
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73 N 5 XY 0.000000 0.000000 0.000000 0.179886 -0.163941
|
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74 N 5 XZ 0.042783 0.000000 0.000000 0.000000 0.000000
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75 N 5 YZ 0.000000 0.000000 -0.069247 0.000000 0.000000
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76 H 6 S 0.000000 0.049527 0.000000 0.000000 0.000000
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77 H 6 S 0.000000 -0.063256 0.000000 0.000000 0.000000
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78 H 6 X 0.156886 0.000000 0.000000 0.000000 0.000000
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79 H 6 Y 0.000000 0.000000 -0.064056 0.000000 0.000000
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80 H 6 Z 0.000000 0.062163 0.000000 0.000000 0.000000
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81 H 7 S 0.000000 -0.608603 -0.084643 0.000000 0.000000
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82 H 7 S 0.000000 -0.820867 -0.108178 0.000000 0.000000
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83 H 7 X -0.154436 0.000000 0.000000 0.071286 0.323053
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84 H 7 Y 0.000000 -0.078185 -0.026663 0.000000 0.000000
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85 H 7 Z 0.000000 -0.080672 0.062071 0.000000 0.000000
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86 H 8 S 0.000000 -0.608603 0.084643 0.000000 0.000000
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87 H 8 S 0.000000 -0.820867 0.108178 0.000000 0.000000
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88 H 8 X -0.154436 0.000000 0.000000 -0.071286 -0.323053
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89 H 8 Y 0.000000 0.078185 -0.026663 0.000000 0.000000
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90 H 8 Z 0.000000 -0.080672 -0.062071 0.000000 0.000000
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91 H 9 S 0.000000 0.592273 -0.811197 0.000000 0.000000
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92 H 9 S 0.000000 0.715954 -0.960562 0.000000 0.000000
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93 H 9 X 0.075833 0.000000 0.000000 0.228779 0.073229
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94 H 9 Y 0.000000 -0.009220 -0.119344 0.000000 0.000000
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95 H 9 Z 0.000000 -0.112380 0.033430 0.000000 0.000000
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96 H 10 S 0.000000 0.592273 0.811197 0.000000 0.000000
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97 H 10 S 0.000000 0.715954 0.960562 0.000000 0.000000
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98 H 10 X 0.075833 0.000000 0.000000 -0.228779 -0.073229
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99 H 10 Y 0.000000 0.009220 -0.119344 0.000000 0.000000
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100 H 10 Z 0.000000 -0.112380 -0.033430 0.000000 0.000000
|
|
|
|
56 57 58 59 60
|
|
1.3575 1.3741 1.4672 1.5540 1.5701
|
|
A A A A A
|
|
1 C 1 S 0.009658 0.000000 0.202904 0.100760 -0.420975
|
|
2 C 1 S 0.062218 0.000000 0.422501 0.220710 -0.813841
|
|
3 C 1 S -1.547966 0.000000 -0.253809 -1.284538 7.537342
|
|
4 C 1 X 0.000000 0.015912 0.000000 0.000000 0.000000
|
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5 C 1 Y 0.086319 0.000000 -0.254552 0.100214 0.122303
|
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6 C 1 Z -0.072903 0.000000 0.032962 -0.014385 -0.209926
|
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7 C 1 X 0.000000 -0.144550 0.000000 0.000000 0.000000
|
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8 C 1 Y -0.731462 0.000000 -0.629402 0.555720 -4.132081
|
|
9 C 1 Z -1.307662 0.000000 -0.800934 0.192126 -2.637084
|
|
10 C 1 XX 0.167849 0.000000 -0.018477 -0.215418 -0.078859
|
|
11 C 1 YY 0.009939 0.000000 -0.057640 0.284193 -0.029350
|
|
12 C 1 ZZ -0.177788 0.000000 0.076117 -0.068776 0.108209
|
|
13 C 1 XY 0.000000 0.262593 0.000000 0.000000 0.000000
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14 C 1 XZ 0.000000 -0.122042 0.000000 0.000000 0.000000
|
|
15 C 1 YZ 0.198130 0.000000 -0.086561 0.186493 0.285554
|
|
16 C 2 S -0.009658 0.000000 0.202904 0.100760 0.420975
|
|
17 C 2 S -0.062218 0.000000 0.422501 0.220710 0.813841
|
|
18 C 2 S 1.547966 0.000000 -0.253809 -1.284538 -7.537342
|
|
19 C 2 X 0.000000 0.015912 0.000000 0.000000 0.000000
|
|
20 C 2 Y 0.086319 0.000000 0.254552 -0.100214 0.122303
|
|
21 C 2 Z 0.072903 0.000000 0.032962 -0.014385 0.209926
|
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22 C 2 X 0.000000 -0.144550 0.000000 0.000000 0.000000
|
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23 C 2 Y -0.731462 0.000000 0.629402 -0.555720 -4.132081
|
|
24 C 2 Z 1.307662 0.000000 -0.800934 0.192126 2.637084
|
|
25 C 2 XX -0.167849 0.000000 -0.018477 -0.215418 0.078859
|
|
26 C 2 YY -0.009939 0.000000 -0.057640 0.284193 0.029350
|
|
27 C 2 ZZ 0.177788 0.000000 0.076117 -0.068776 -0.108209
|
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28 C 2 XY 0.000000 -0.262593 0.000000 0.000000 0.000000
|
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29 C 2 XZ 0.000000 -0.122042 0.000000 0.000000 0.000000
|
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30 C 2 YZ 0.198130 0.000000 0.086561 -0.186493 0.285554
|
|
31 C 3 S -0.295658 0.000000 -0.060225 -0.133904 0.652907
|
|
32 C 3 S -0.669188 0.000000 -0.147555 -0.246193 1.244099
|
|
33 C 3 S 1.204895 0.000000 -0.522495 0.969742 -12.317867
|
|
34 C 3 X 0.000000 -0.114749 0.000000 0.000000 0.000000
|
|
35 C 3 Y 0.189748 0.000000 -0.105293 0.099701 0.042019
|
|
36 C 3 Z -0.162378 0.000000 -0.081711 -0.145129 -0.017535
|
|
37 C 3 X 0.000000 0.198072 0.000000 0.000000 0.000000
|
|
38 C 3 Y -0.698375 0.000000 -0.190001 -0.012687 4.317763
|
|
39 C 3 Z 0.126367 0.000000 0.223554 0.477924 -5.609978
|
|
40 C 3 XX 0.036416 0.000000 0.133372 -0.169079 0.122465
|
|
41 C 3 YY 0.056026 0.000000 -0.100777 -0.069559 -0.064066
|
|
42 C 3 ZZ -0.092442 0.000000 -0.032595 0.238638 -0.058400
|
|
43 C 3 XY 0.000000 -0.166052 0.000000 0.000000 0.000000
|
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44 C 3 XZ 0.000000 0.214273 0.000000 0.000000 0.000000
|
|
45 C 3 YZ 0.009121 0.000000 0.124467 -0.236770 0.222657
|
|
46 C 4 S 0.295658 0.000000 -0.060225 -0.133904 -0.652907
|
|
47 C 4 S 0.669188 0.000000 -0.147555 -0.246193 -1.244099
|
|
48 C 4 S -1.204895 0.000000 -0.522495 0.969742 12.317867
|
|
49 C 4 X 0.000000 -0.114749 0.000000 0.000000 0.000000
|
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50 C 4 Y 0.189748 0.000000 0.105293 -0.099701 0.042019
|
|
51 C 4 Z 0.162378 0.000000 -0.081711 -0.145129 0.017535
|
|
52 C 4 X 0.000000 0.198072 0.000000 0.000000 0.000000
|
|
53 C 4 Y -0.698375 0.000000 0.190001 0.012687 4.317763
|
|
54 C 4 Z -0.126367 0.000000 0.223554 0.477924 5.609978
|
|
55 C 4 XX -0.036416 0.000000 0.133372 -0.169079 -0.122465
|
|
56 C 4 YY -0.056026 0.000000 -0.100777 -0.069559 0.064066
|
|
57 C 4 ZZ 0.092442 0.000000 -0.032595 0.238638 0.058400
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58 C 4 XY 0.000000 0.166052 0.000000 0.000000 0.000000
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59 C 4 XZ 0.000000 0.214273 0.000000 0.000000 0.000000
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60 C 4 YZ 0.009121 0.000000 -0.124467 0.236770 0.222657
|
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61 N 5 S 0.000000 0.000000 -0.205806 -0.439886 0.000000
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62 N 5 S 0.000000 0.000000 -0.479053 -0.932613 0.000000
|
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63 N 5 S 0.000000 0.000000 0.937934 2.463144 0.000000
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64 N 5 X 0.000000 0.216165 0.000000 0.000000 0.000000
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65 N 5 Y -0.495581 0.000000 0.000000 0.000000 -0.017091
|
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66 N 5 Z 0.000000 0.000000 -0.289710 -0.022890 0.000000
|
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67 N 5 X 0.000000 -0.165349 0.000000 0.000000 0.000000
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68 N 5 Y 2.029747 0.000000 0.000000 0.000000 -0.622717
|
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69 N 5 Z 0.000000 0.000000 2.169040 0.611243 0.000000
|
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70 N 5 XX 0.000000 0.000000 0.025231 -0.022872 0.000000
|
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71 N 5 YY 0.000000 0.000000 0.126548 -0.059100 0.000000
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72 N 5 ZZ 0.000000 0.000000 -0.151780 0.081972 0.000000
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73 N 5 XY 0.000000 0.000000 0.000000 0.000000 0.000000
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74 N 5 XZ 0.000000 0.196760 0.000000 0.000000 0.000000
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75 N 5 YZ -0.008873 0.000000 0.000000 0.000000 0.123170
|
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76 H 6 S 0.000000 0.000000 -0.983798 -0.754450 0.000000
|
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77 H 6 S 0.000000 0.000000 -0.538261 -0.380540 0.000000
|
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78 H 6 X 0.000000 0.458435 0.000000 0.000000 0.000000
|
|
79 H 6 Y 0.284680 0.000000 0.000000 0.000000 -0.017800
|
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80 H 6 Z 0.000000 0.000000 0.176983 0.046830 0.000000
|
|
81 H 7 S 0.584929 0.000000 0.500358 -0.345042 0.308714
|
|
82 H 7 S 0.641712 0.000000 0.331988 0.052385 1.112493
|
|
83 H 7 X 0.000000 0.123829 0.000000 0.000000 0.000000
|
|
84 H 7 Y 0.076551 0.000000 0.158996 -0.060081 0.166927
|
|
85 H 7 Z -0.019788 0.000000 -0.103560 -0.153760 0.064974
|
|
86 H 8 S -0.584929 0.000000 0.500358 -0.345042 -0.308714
|
|
87 H 8 S -0.641712 0.000000 0.331988 0.052385 -1.112493
|
|
88 H 8 X 0.000000 0.123829 0.000000 0.000000 0.000000
|
|
89 H 8 Y 0.076551 0.000000 -0.158996 0.060081 0.166927
|
|
90 H 8 Z 0.019788 0.000000 -0.103560 -0.153760 -0.064974
|
|
91 H 9 S -0.070139 0.000000 0.349191 -0.382685 -0.362060
|
|
92 H 9 S 0.035735 0.000000 0.069369 0.184259 -1.534171
|
|
93 H 9 X 0.000000 -0.249433 0.000000 0.000000 0.000000
|
|
94 H 9 Y 0.015294 0.000000 0.013105 -0.077689 -0.167360
|
|
95 H 9 Z 0.031201 0.000000 -0.080704 0.060911 0.233007
|
|
96 H 10 S 0.070139 0.000000 0.349191 -0.382685 0.362060
|
|
97 H 10 S -0.035735 0.000000 0.069369 0.184259 1.534171
|
|
98 H 10 X 0.000000 -0.249433 0.000000 0.000000 0.000000
|
|
99 H 10 Y 0.015294 0.000000 -0.013105 0.077689 -0.167360
|
|
100 H 10 Z -0.031201 0.000000 -0.080704 0.060911 -0.233007
|
|
|
|
61 62 63 64 65
|
|
1.7000 1.7639 1.7688 1.7692 1.7983
|
|
A A A A A
|
|
1 C 1 S 0.098322 0.000000 -0.005080 0.161131 0.000000
|
|
2 C 1 S 0.135125 0.000000 -0.011325 0.353814 0.000000
|
|
3 C 1 S -2.945179 0.000000 -1.458440 -0.602998 0.000000
|
|
4 C 1 X 0.000000 -0.062993 0.000000 0.000000 -0.190525
|
|
5 C 1 Y 0.223150 0.000000 0.053278 -0.067135 0.000000
|
|
6 C 1 Z -0.197947 0.000000 -0.049119 -0.181027 0.000000
|
|
7 C 1 X 0.000000 -0.481132 0.000000 0.000000 -0.648371
|
|
8 C 1 Y 1.912109 0.000000 0.625158 0.585639 0.000000
|
|
9 C 1 Z 0.269616 0.000000 -0.828284 0.728299 0.000000
|
|
10 C 1 XX 0.530286 0.000000 0.066771 0.202691 0.000000
|
|
11 C 1 YY -0.427506 0.000000 -0.303523 0.003121 0.000000
|
|
12 C 1 ZZ -0.102780 0.000000 0.236752 -0.205811 0.000000
|
|
13 C 1 XY 0.000000 0.007017 0.000000 0.000000 0.188323
|
|
14 C 1 XZ 0.000000 0.319520 0.000000 0.000000 0.114124
|
|
15 C 1 YZ 0.316629 0.000000 0.117559 -0.072070 0.000000
|
|
16 C 2 S 0.098322 0.000000 0.005080 0.161131 0.000000
|
|
17 C 2 S 0.135125 0.000000 0.011325 0.353814 0.000000
|
|
18 C 2 S -2.945179 0.000000 1.458440 -0.602998 0.000000
|
|
19 C 2 X 0.000000 0.062993 0.000000 0.000000 -0.190525
|
|
20 C 2 Y -0.223150 0.000000 0.053278 0.067135 0.000000
|
|
21 C 2 Z -0.197947 0.000000 0.049119 -0.181027 0.000000
|
|
22 C 2 X 0.000000 0.481132 0.000000 0.000000 -0.648371
|
|
23 C 2 Y -1.912109 0.000000 0.625158 -0.585639 0.000000
|
|
24 C 2 Z 0.269616 0.000000 0.828284 0.728299 0.000000
|
|
25 C 2 XX 0.530286 0.000000 -0.066771 0.202691 0.000000
|
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26 C 2 YY -0.427506 0.000000 0.303523 0.003121 0.000000
|
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27 C 2 ZZ -0.102780 0.000000 -0.236752 -0.205811 0.000000
|
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28 C 2 XY 0.000000 0.007017 0.000000 0.000000 -0.188323
|
|
29 C 2 XZ 0.000000 -0.319520 0.000000 0.000000 0.114124
|
|
30 C 2 YZ -0.316629 0.000000 0.117559 0.072070 0.000000
|
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31 C 3 S 0.092032 0.000000 -0.209853 0.025515 0.000000
|
|
32 C 3 S 0.209185 0.000000 -0.470076 0.041083 0.000000
|
|
33 C 3 S 1.188004 0.000000 0.925094 0.450544 0.000000
|
|
34 C 3 X 0.000000 0.156735 0.000000 0.000000 0.077508
|
|
35 C 3 Y -0.051938 0.000000 -0.060414 0.162929 0.000000
|
|
36 C 3 Z 0.150951 0.000000 -0.276670 0.143825 0.000000
|
|
37 C 3 X 0.000000 0.862384 0.000000 0.000000 0.311013
|
|
38 C 3 Y -0.016897 0.000000 -0.712169 -0.405298 0.000000
|
|
39 C 3 Z 0.611072 0.000000 1.284900 -0.053374 0.000000
|
|
40 C 3 XX 0.195062 0.000000 -0.058434 0.081054 0.000000
|
|
41 C 3 YY -0.252248 0.000000 -0.038898 0.145737 0.000000
|
|
42 C 3 ZZ 0.057185 0.000000 0.097332 -0.226790 0.000000
|
|
43 C 3 XY 0.000000 -0.338190 0.000000 0.000000 0.208683
|
|
44 C 3 XZ 0.000000 0.191927 0.000000 0.000000 0.367065
|
|
45 C 3 YZ -0.025526 0.000000 0.036163 -0.096745 0.000000
|
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46 C 4 S 0.092032 0.000000 0.209853 0.025515 0.000000
|
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47 C 4 S 0.209185 0.000000 0.470076 0.041083 0.000000
|
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48 C 4 S 1.188004 0.000000 -0.925094 0.450544 0.000000
|
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49 C 4 X 0.000000 -0.156735 0.000000 0.000000 0.077508
|
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50 C 4 Y 0.051938 0.000000 -0.060414 -0.162929 0.000000
|
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51 C 4 Z 0.150951 0.000000 0.276670 0.143825 0.000000
|
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52 C 4 X 0.000000 -0.862384 0.000000 0.000000 0.311013
|
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53 C 4 Y 0.016897 0.000000 -0.712169 0.405298 0.000000
|
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54 C 4 Z 0.611072 0.000000 -1.284900 -0.053374 0.000000
|
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55 C 4 XX 0.195062 0.000000 0.058434 0.081054 0.000000
|
|
56 C 4 YY -0.252248 0.000000 0.038898 0.145737 0.000000
|
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57 C 4 ZZ 0.057185 0.000000 -0.097332 -0.226790 0.000000
|
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58 C 4 XY 0.000000 -0.338190 0.000000 0.000000 -0.208683
|
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59 C 4 XZ 0.000000 -0.191927 0.000000 0.000000 0.367065
|
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60 C 4 YZ 0.025526 0.000000 0.036163 0.096745 0.000000
|
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61 N 5 S -0.459480 0.000000 0.000000 -0.127217 0.000000
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62 N 5 S -0.812291 0.000000 0.000000 -0.294561 0.000000
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63 N 5 S 5.104213 0.000000 0.000000 0.625079 0.000000
|
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64 N 5 X 0.000000 0.000000 0.000000 0.000000 -0.135891
|
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65 N 5 Y 0.000000 0.000000 0.171027 0.000000 0.000000
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66 N 5 Z -0.049829 0.000000 0.000000 0.117909 0.000000
|
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67 N 5 X 0.000000 0.000000 0.000000 0.000000 0.958120
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68 N 5 Y 0.000000 0.000000 0.910592 0.000000 0.000000
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69 N 5 Z -1.978404 0.000000 0.000000 -0.651375 0.000000
|
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70 N 5 XX 0.208547 0.000000 0.000000 0.044384 0.000000
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71 N 5 YY -0.153262 0.000000 0.000000 -0.034951 0.000000
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72 N 5 ZZ -0.055286 0.000000 0.000000 -0.009433 0.000000
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73 N 5 XY 0.000000 0.079960 0.000000 0.000000 0.000000
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74 N 5 XZ 0.000000 0.000000 0.000000 0.000000 -0.102652
|
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75 N 5 YZ 0.000000 0.000000 0.051138 0.000000 0.000000
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76 H 6 S 0.076929 0.000000 0.000000 0.170486 0.000000
|
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77 H 6 S 0.196133 0.000000 0.000000 -0.019560 0.000000
|
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78 H 6 X 0.000000 0.000000 0.000000 0.000000 -0.614153
|
|
79 H 6 Y 0.000000 0.000000 -0.077336 0.000000 0.000000
|
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80 H 6 Z 0.280856 0.000000 0.000000 -0.008290 0.000000
|
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81 H 7 S 0.008744 0.000000 0.227100 -0.093385 0.000000
|
|
82 H 7 S -0.436444 0.000000 -0.009267 -0.233081 0.000000
|
|
83 H 7 X 0.000000 0.316068 0.000000 0.000000 0.435934
|
|
84 H 7 Y -0.100960 0.000000 -0.163261 0.150853 0.000000
|
|
85 H 7 Z 0.033682 0.000000 0.526859 -0.317117 0.000000
|
|
86 H 8 S 0.008744 0.000000 -0.227100 -0.093385 0.000000
|
|
87 H 8 S -0.436444 0.000000 0.009267 -0.233081 0.000000
|
|
88 H 8 X 0.000000 -0.316068 0.000000 0.000000 0.435934
|
|
89 H 8 Y 0.100960 0.000000 -0.163261 -0.150853 0.000000
|
|
90 H 8 Z 0.033682 0.000000 -0.526859 -0.317117 0.000000
|
|
91 H 9 S 0.001882 0.000000 0.275727 0.003674 0.000000
|
|
92 H 9 S 0.070020 0.000000 0.366320 0.043526 0.000000
|
|
93 H 9 X 0.000000 -0.485807 0.000000 0.000000 -0.124938
|
|
94 H 9 Y -0.041588 0.000000 -0.147654 0.379860 0.000000
|
|
95 H 9 Z -0.044552 0.000000 -0.166098 0.286212 0.000000
|
|
96 H 10 S 0.001882 0.000000 -0.275727 0.003674 0.000000
|
|
97 H 10 S 0.070020 0.000000 -0.366320 0.043526 0.000000
|
|
98 H 10 X 0.000000 0.485807 0.000000 0.000000 -0.124938
|
|
99 H 10 Y 0.041588 0.000000 -0.147654 -0.379860 0.000000
|
|
100 H 10 Z -0.044552 0.000000 0.166098 0.286212 0.000000
|
|
|
|
66 67 68 69 70
|
|
1.8628 1.9002 1.9724 1.9937 2.0117
|
|
A A A A A
|
|
1 C 1 S -0.067803 0.000000 -0.068873 0.000000 -0.240736
|
|
2 C 1 S -0.152464 0.000000 -0.116964 0.000000 -0.515763
|
|
3 C 1 S -1.184957 0.000000 -0.911549 0.000000 -0.092310
|
|
4 C 1 X 0.000000 -0.109575 0.000000 -0.016678 0.000000
|
|
5 C 1 Y 0.116706 0.000000 0.104002 0.000000 0.017218
|
|
6 C 1 Z 0.009619 0.000000 0.034794 0.000000 0.370136
|
|
7 C 1 X 0.000000 0.051518 0.000000 0.106087 0.000000
|
|
8 C 1 Y 1.515142 0.000000 -0.597070 0.000000 -1.552714
|
|
9 C 1 Z -0.578465 0.000000 -0.150270 0.000000 0.957012
|
|
10 C 1 XX -0.028863 0.000000 -0.164403 0.000000 -0.214349
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71 72 73 74 75
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2.0257 2.0576 2.0806 2.1041 2.1122
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31 C 3 S -0.059698 0.000000 -0.192699 0.211472 0.000000
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32 C 3 S -0.045699 0.000000 -0.482011 0.460069 0.000000
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34 C 3 X 0.000000 0.139460 0.000000 0.000000 -0.018451
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35 C 3 Y 0.225043 0.000000 0.379690 0.122915 0.000000
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36 C 3 Z 0.236371 0.000000 -0.024123 0.128963 0.000000
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37 C 3 X 0.000000 0.068415 0.000000 0.000000 0.023622
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38 C 3 Y 0.356987 0.000000 -0.039923 -0.190432 0.000000
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39 C 3 Z 1.246309 0.000000 0.639779 -0.363730 0.000000
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40 C 3 XX -0.232977 0.000000 0.342458 0.036790 0.000000
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41 C 3 YY -0.067421 0.000000 -0.462899 -0.082960 0.000000
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42 C 3 ZZ 0.300399 0.000000 0.120441 0.046170 0.000000
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43 C 3 XY 0.000000 -0.114631 0.000000 0.000000 0.835055
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44 C 3 XZ 0.000000 -0.387861 0.000000 0.000000 0.308442
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45 C 3 YZ 0.372940 0.000000 -0.229418 0.364927 0.000000
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46 C 4 S -0.059698 0.000000 0.192699 0.211472 0.000000
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47 C 4 S -0.045699 0.000000 0.482011 0.460069 0.000000
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48 C 4 S 2.562402 0.000000 -0.457415 -1.220733 0.000000
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49 C 4 X 0.000000 -0.139460 0.000000 0.000000 0.018451
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50 C 4 Y -0.225043 0.000000 0.379690 -0.122915 0.000000
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51 C 4 Z 0.236371 0.000000 0.024123 0.128963 0.000000
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53 C 4 Y -0.356987 0.000000 -0.039923 0.190432 0.000000
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55 C 4 XX -0.232977 0.000000 -0.342458 0.036790 0.000000
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56 C 4 YY -0.067421 0.000000 0.462899 -0.082960 0.000000
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57 C 4 ZZ 0.300399 0.000000 -0.120441 0.046170 0.000000
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58 C 4 XY 0.000000 -0.114631 0.000000 0.000000 0.835055
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60 C 4 YZ -0.372940 0.000000 -0.229418 -0.364927 0.000000
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61 N 5 S -0.313337 0.000000 0.000000 0.141553 0.000000
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63 N 5 S 1.243177 0.000000 0.000000 -0.907750 0.000000
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85 H 7 Z -0.420380 0.000000 -0.188110 -0.020298 0.000000
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87 H 8 S -0.466385 0.000000 0.054666 0.353753 0.000000
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88 H 8 X 0.000000 0.618605 0.000000 0.000000 0.150928
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89 H 8 Y -0.096668 0.000000 -0.110986 0.204827 0.000000
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90 H 8 Z -0.420380 0.000000 0.188110 -0.020298 0.000000
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91 H 9 S -0.019784 0.000000 0.040805 0.241098 0.000000
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92 H 9 S 0.100238 0.000000 0.161149 -0.097708 0.000000
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93 H 9 X 0.000000 -0.373019 0.000000 0.000000 -0.216023
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94 H 9 Y -0.004985 0.000000 -0.080668 0.242138 0.000000
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95 H 9 Z -0.280927 0.000000 0.078253 -0.062795 0.000000
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96 H 10 S -0.019784 0.000000 -0.040805 0.241098 0.000000
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76 77 78 79 80
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2.1564 2.1976 2.2269 2.3026 2.3296
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A A A A A
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2 C 1 S 0.000000 0.748113 -0.080676 -0.615618 -0.315510
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3 C 1 S 0.000000 -2.072105 -1.247263 2.042972 4.027146
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4 C 1 X 0.004384 0.000000 0.000000 0.000000 0.000000
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5 C 1 Y 0.000000 0.052884 0.232174 -0.035781 -0.327051
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6 C 1 Z 0.000000 0.176520 0.397222 -0.281626 -0.299276
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7 C 1 X 0.014988 0.000000 0.000000 0.000000 0.000000
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8 C 1 Y 0.000000 0.737463 -0.090785 -0.804311 -1.745876
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9 C 1 Z 0.000000 1.497851 0.734970 -0.654490 -1.109306
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10 C 1 XX 0.000000 0.607642 0.460188 -0.317035 -0.414328
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11 C 1 YY 0.000000 -0.344731 -0.142973 -0.167151 0.132857
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12 C 1 ZZ 0.000000 -0.262912 -0.317215 0.484186 0.281471
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13 C 1 XY 0.385254 0.000000 0.000000 0.000000 0.000000
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14 C 1 XZ 0.362432 0.000000 0.000000 0.000000 0.000000
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19 C 2 X 0.004384 0.000000 0.000000 0.000000 0.000000
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20 C 2 Y 0.000000 0.052884 -0.232174 0.035781 -0.327051
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21 C 2 Z 0.000000 -0.176520 0.397222 -0.281626 0.299276
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22 C 2 X 0.014988 0.000000 0.000000 0.000000 0.000000
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23 C 2 Y 0.000000 0.737463 0.090785 0.804311 -1.745876
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24 C 2 Z 0.000000 -1.497851 0.734970 -0.654490 1.109306
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25 C 2 XX 0.000000 -0.607642 0.460188 -0.317035 0.414328
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26 C 2 YY 0.000000 0.344731 -0.142973 -0.167151 -0.132857
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28 C 2 XY -0.385254 0.000000 0.000000 0.000000 0.000000
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31 C 3 S 0.000000 0.262360 -0.178722 0.141067 0.339778
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32 C 3 S 0.000000 0.478479 -0.293188 0.245928 0.585696
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33 C 3 S 0.000000 -1.504204 1.583259 -1.566087 -5.943133
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34 C 3 X -0.027944 0.000000 0.000000 0.000000 0.000000
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35 C 3 Y 0.000000 0.456296 0.019728 -0.316958 0.407616
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36 C 3 Z 0.000000 0.258621 0.341122 -0.323884 -0.518924
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37 C 3 X -0.003357 0.000000 0.000000 0.000000 0.000000
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38 C 3 Y 0.000000 2.519030 0.213496 0.210156 1.826964
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39 C 3 Z 0.000000 0.611789 0.863820 -1.005209 -2.409861
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40 C 3 XX 0.000000 0.357975 -0.512841 0.296955 0.614326
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41 C 3 YY 0.000000 -0.600756 -0.176060 -0.353010 -0.321857
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42 C 3 ZZ 0.000000 0.242781 0.688900 0.056055 -0.292469
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43 C 3 XY -0.176241 0.000000 0.000000 0.000000 0.000000
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44 C 3 XZ 0.511951 0.000000 0.000000 0.000000 0.000000
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45 C 3 YZ 0.000000 0.220657 0.119086 0.032077 0.093095
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46 C 4 S 0.000000 -0.262360 -0.178722 0.141067 -0.339778
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47 C 4 S 0.000000 -0.478479 -0.293188 0.245928 -0.585696
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48 C 4 S 0.000000 1.504204 1.583259 -1.566087 5.943133
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49 C 4 X -0.027944 0.000000 0.000000 0.000000 0.000000
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50 C 4 Y 0.000000 0.456296 -0.019728 0.316958 0.407616
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51 C 4 Z 0.000000 -0.258621 0.341122 -0.323884 0.518924
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52 C 4 X -0.003357 0.000000 0.000000 0.000000 0.000000
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53 C 4 Y 0.000000 2.519030 -0.213496 -0.210156 1.826964
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54 C 4 Z 0.000000 -0.611789 0.863820 -1.005209 2.409861
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55 C 4 XX 0.000000 -0.357975 -0.512841 0.296955 -0.614326
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56 C 4 YY 0.000000 0.600756 -0.176060 -0.353010 0.321857
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59 C 4 XZ 0.511951 0.000000 0.000000 0.000000 0.000000
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61 N 5 S 0.000000 0.000000 0.375251 0.252378 0.000000
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66 N 5 Z 0.000000 0.000000 -0.346462 0.138779 0.000000
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75 N 5 YZ 0.000000 -0.108281 0.000000 0.000000 0.040684
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76 H 6 S 0.000000 0.000000 -0.128363 0.207206 0.000000
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78 H 6 X -0.387720 0.000000 0.000000 0.000000 0.000000
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80 H 6 Z 0.000000 0.000000 0.050698 0.366718 0.000000
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82 H 7 S 0.000000 -0.538292 -0.048114 0.299763 0.544502
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86 H 8 S 0.000000 -0.097547 0.149791 -0.001617 -0.020084
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88 H 8 X -0.440861 0.000000 0.000000 0.000000 0.000000
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89 H 8 Y 0.000000 0.271072 -0.178609 0.139692 -0.261331
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90 H 8 Z 0.000000 0.074232 -0.119342 -0.328115 0.045519
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91 H 9 S 0.000000 0.050680 -0.149182 0.025375 -0.010107
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92 H 9 S 0.000000 -0.393457 0.257368 -0.304268 -0.875361
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93 H 9 X 0.468647 0.000000 0.000000 0.000000 0.000000
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94 H 9 Y 0.000000 -0.071984 0.012995 0.330480 0.281664
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95 H 9 Z 0.000000 -0.210297 0.288955 0.215022 -0.360502
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100 H 10 Z 0.000000 0.210297 0.288955 0.215022 0.360502
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81 82 83 84 85
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2.4895 2.5081 2.5100 2.6496 2.7130
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4 C 1 X 0.000000 -0.071267 0.000000 -0.078926 0.000000
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5 C 1 Y 0.611174 0.000000 0.221989 0.000000 0.270632
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6 C 1 Z -0.120801 0.000000 -0.236761 0.000000 -0.197220
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7 C 1 X 0.000000 -0.040841 0.000000 -0.064584 0.000000
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8 C 1 Y 0.574993 0.000000 1.407712 0.000000 -1.787913
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9 C 1 Z -0.344887 0.000000 -0.959734 0.000000 -1.042960
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10 C 1 XX -0.056951 0.000000 0.451295 0.000000 -0.509420
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11 C 1 YY -0.353178 0.000000 0.305472 0.000000 0.290437
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12 C 1 ZZ 0.410129 0.000000 -0.756767 0.000000 0.218983
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13 C 1 XY 0.000000 0.386361 0.000000 0.435577 0.000000
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14 C 1 XZ 0.000000 0.518782 0.000000 -0.416250 0.000000
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15 C 1 YZ 0.343312 0.000000 -0.050697 0.000000 -0.303480
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20 C 2 Y -0.611174 0.000000 0.221989 0.000000 0.270632
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21 C 2 Z -0.120801 0.000000 0.236761 0.000000 0.197220
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22 C 2 X 0.000000 0.040841 0.000000 0.064584 0.000000
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24 C 2 Z -0.344887 0.000000 0.959734 0.000000 1.042960
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28 C 2 XY 0.000000 0.386361 0.000000 0.435577 0.000000
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31 C 3 S 0.015870 0.000000 0.276657 0.000000 0.249020
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32 C 3 S 0.009190 0.000000 0.630507 0.000000 0.330023
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33 C 3 S -0.355656 0.000000 1.148086 0.000000 -7.078274
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34 C 3 X 0.000000 0.137287 0.000000 0.015021 0.000000
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35 C 3 Y -0.126220 0.000000 -0.007720 0.000000 0.048556
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36 C 3 Z -0.213560 0.000000 0.281653 0.000000 0.235578
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37 C 3 X 0.000000 0.088814 0.000000 0.013683 0.000000
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38 C 3 Y -0.034078 0.000000 -1.024354 0.000000 2.074815
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39 C 3 Z -0.266474 0.000000 0.157619 0.000000 -2.513583
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40 C 3 XX 0.149912 0.000000 -0.115011 0.000000 0.738818
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41 C 3 YY -0.087264 0.000000 0.368216 0.000000 -0.457712
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42 C 3 ZZ -0.062648 0.000000 -0.253205 0.000000 -0.281105
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43 C 3 XY 0.000000 -0.377915 0.000000 -0.476168 0.000000
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44 C 3 XZ 0.000000 0.807119 0.000000 0.007999 0.000000
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45 C 3 YZ -0.062851 0.000000 0.105969 0.000000 -0.456347
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46 C 4 S 0.015870 0.000000 -0.276657 0.000000 -0.249020
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47 C 4 S 0.009190 0.000000 -0.630507 0.000000 -0.330023
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48 C 4 S -0.355656 0.000000 -1.148086 0.000000 7.078274
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49 C 4 X 0.000000 -0.137287 0.000000 -0.015021 0.000000
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50 C 4 Y 0.126220 0.000000 -0.007720 0.000000 0.048556
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51 C 4 Z -0.213560 0.000000 -0.281653 0.000000 -0.235578
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52 C 4 X 0.000000 -0.088814 0.000000 -0.013683 0.000000
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53 C 4 Y 0.034078 0.000000 -1.024354 0.000000 2.074815
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54 C 4 Z -0.266474 0.000000 -0.157619 0.000000 2.513583
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55 C 4 XX 0.149912 0.000000 0.115011 0.000000 -0.738818
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56 C 4 YY -0.087264 0.000000 -0.368216 0.000000 0.457712
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57 C 4 ZZ -0.062648 0.000000 0.253205 0.000000 0.281105
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58 C 4 XY 0.000000 -0.377915 0.000000 -0.476168 0.000000
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59 C 4 XZ 0.000000 -0.807119 0.000000 -0.007999 0.000000
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60 C 4 YZ 0.062851 0.000000 0.105969 0.000000 -0.456347
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61 N 5 S -0.416901 0.000000 0.000000 0.000000 0.000000
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62 N 5 S -0.837472 0.000000 0.000000 0.000000 0.000000
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63 N 5 S 1.863969 0.000000 0.000000 0.000000 0.000000
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64 N 5 X 0.000000 0.000000 0.000000 0.000000 0.000000
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65 N 5 Y 0.000000 0.000000 -0.196919 0.000000 -0.353490
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66 N 5 Z -0.542391 0.000000 0.000000 0.000000 0.000000
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67 N 5 X 0.000000 0.000000 0.000000 0.000000 0.000000
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68 N 5 Y 0.000000 0.000000 3.131986 0.000000 -1.072099
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69 N 5 Z -1.589594 0.000000 0.000000 0.000000 0.000000
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70 N 5 XX -0.464128 0.000000 0.000000 0.000000 0.000000
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71 N 5 YY 0.213975 0.000000 0.000000 0.000000 0.000000
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72 N 5 ZZ 0.250153 0.000000 0.000000 0.000000 0.000000
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73 N 5 XY 0.000000 -0.237232 0.000000 1.014871 0.000000
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74 N 5 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
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75 N 5 YZ 0.000000 0.000000 -0.449033 0.000000 -0.005149
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76 H 6 S 0.491954 0.000000 0.000000 0.000000 0.000000
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77 H 6 S 0.674338 0.000000 0.000000 0.000000 0.000000
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78 H 6 X 0.000000 0.000000 0.000000 0.000000 0.000000
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79 H 6 Y 0.000000 0.000000 -0.395384 0.000000 0.295470
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80 H 6 Z -0.782306 0.000000 0.000000 0.000000 0.000000
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81 H 7 S -0.254301 0.000000 0.096633 0.000000 -0.315447
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82 H 7 S -0.320448 0.000000 -0.021810 0.000000 0.225396
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83 H 7 X 0.000000 -0.350531 0.000000 -0.089627 0.000000
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84 H 7 Y 0.496907 0.000000 -0.308664 0.000000 0.347514
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85 H 7 Z 0.041824 0.000000 0.417279 0.000000 0.451422
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86 H 8 S -0.254301 0.000000 -0.096633 0.000000 0.315447
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87 H 8 S -0.320448 0.000000 0.021810 0.000000 -0.225396
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88 H 8 X 0.000000 0.350531 0.000000 0.089627 0.000000
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89 H 8 Y -0.496907 0.000000 -0.308664 0.000000 0.347514
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90 H 8 Z 0.041824 0.000000 -0.417279 0.000000 -0.451422
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91 H 9 S -0.014113 0.000000 0.055762 0.000000 0.213074
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92 H 9 S -0.103999 0.000000 0.085596 0.000000 -0.479717
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93 H 9 X 0.000000 0.524705 0.000000 0.183956 0.000000
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94 H 9 Y 0.089682 0.000000 -0.040843 0.000000 -0.362940
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95 H 9 Z 0.013066 0.000000 -0.231632 0.000000 0.325705
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96 H 10 S -0.014113 0.000000 -0.055762 0.000000 -0.213074
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97 H 10 S -0.103999 0.000000 -0.085596 0.000000 0.479717
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99 H 10 Y -0.089682 0.000000 -0.040843 0.000000 -0.362940
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100 H 10 Z 0.013066 0.000000 0.231632 0.000000 -0.325705
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|
|
|
86 87 88 89 90
|
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2.7347 2.7569 2.8064 2.9539 2.9822
|
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A A A A A
|
|
1 C 1 S 0.108091 0.000000 0.100691 -0.362659 -0.195861
|
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2 C 1 S 0.259159 0.000000 0.129842 -0.741970 -0.484572
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3 C 1 S 1.251905 0.000000 -1.808426 0.169775 -0.209904
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4 C 1 X 0.000000 0.096611 0.000000 0.000000 0.000000
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5 C 1 Y 0.437404 0.000000 0.035976 0.439158 -0.585644
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6 C 1 Z 0.276359 0.000000 -0.426583 0.453334 -0.194062
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7 C 1 X 0.000000 0.081097 0.000000 0.000000 0.000000
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8 C 1 Y -0.268788 0.000000 0.461090 0.426559 -0.469056
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9 C 1 Z -0.284320 0.000000 0.364402 -0.658664 -0.275915
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10 C 1 XX -0.127487 0.000000 0.337568 -0.072211 0.349471
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11 C 1 YY 0.514811 0.000000 -0.403054 0.324266 -0.529786
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12 C 1 ZZ -0.387324 0.000000 0.065486 -0.252055 0.180316
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13 C 1 XY 0.000000 -0.556282 0.000000 0.000000 0.000000
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14 C 1 XZ 0.000000 -0.103100 0.000000 0.000000 0.000000
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15 C 1 YZ 0.024973 0.000000 0.661763 -0.240826 -0.581958
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16 C 2 S 0.108091 0.000000 0.100691 0.362659 0.195861
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17 C 2 S 0.259159 0.000000 0.129842 0.741970 0.484572
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18 C 2 S 1.251905 0.000000 -1.808426 -0.169775 0.209904
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19 C 2 X 0.000000 0.096611 0.000000 0.000000 0.000000
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20 C 2 Y -0.437404 0.000000 -0.035976 0.439158 -0.585644
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21 C 2 Z 0.276359 0.000000 -0.426583 -0.453334 0.194062
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22 C 2 X 0.000000 0.081097 0.000000 0.000000 0.000000
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23 C 2 Y 0.268788 0.000000 -0.461090 0.426559 -0.469056
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24 C 2 Z -0.284320 0.000000 0.364402 0.658664 0.275915
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25 C 2 XX -0.127487 0.000000 0.337568 0.072211 -0.349471
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26 C 2 YY 0.514811 0.000000 -0.403054 -0.324266 0.529786
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27 C 2 ZZ -0.387324 0.000000 0.065486 0.252055 -0.180316
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28 C 2 XY 0.000000 0.556282 0.000000 0.000000 0.000000
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29 C 2 XZ 0.000000 -0.103100 0.000000 0.000000 0.000000
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30 C 2 YZ -0.024973 0.000000 -0.661763 -0.240826 -0.581958
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31 C 3 S 0.356495 0.000000 -0.247591 -0.174550 -0.049973
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32 C 3 S 0.786047 0.000000 -0.465266 -0.327209 -0.185278
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33 C 3 S -0.301442 0.000000 1.560957 1.326951 -1.541060
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34 C 3 X 0.000000 -0.037119 0.000000 0.000000 0.000000
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35 C 3 Y 0.294704 0.000000 0.432843 0.561952 -0.233935
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36 C 3 Z -0.320793 0.000000 -0.444184 0.124977 0.475817
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37 C 3 X 0.000000 -0.035361 0.000000 0.000000 0.000000
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38 C 3 Y 0.165090 0.000000 0.198398 -1.224625 0.240906
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39 C 3 Z -0.554104 0.000000 0.359507 -0.167409 -0.143506
|
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40 C 3 XX -0.119328 0.000000 -0.267737 -0.175409 0.342814
|
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41 C 3 YY -0.208954 0.000000 0.613418 -0.881777 -0.352179
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42 C 3 ZZ 0.328283 0.000000 -0.345680 1.057186 0.009365
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43 C 3 XY 0.000000 0.058576 0.000000 0.000000 0.000000
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44 C 3 XZ 0.000000 -0.213825 0.000000 0.000000 0.000000
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45 C 3 YZ -0.271135 0.000000 -0.194618 0.380897 0.499518
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46 C 4 S 0.356495 0.000000 -0.247591 0.174550 0.049973
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47 C 4 S 0.786047 0.000000 -0.465266 0.327209 0.185278
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48 C 4 S -0.301442 0.000000 1.560957 -1.326951 1.541060
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49 C 4 X 0.000000 -0.037119 0.000000 0.000000 0.000000
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50 C 4 Y -0.294704 0.000000 -0.432843 0.561952 -0.233935
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51 C 4 Z -0.320793 0.000000 -0.444184 -0.124977 -0.475817
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52 C 4 X 0.000000 -0.035361 0.000000 0.000000 0.000000
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53 C 4 Y -0.165090 0.000000 -0.198398 -1.224625 0.240906
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54 C 4 Z -0.554104 0.000000 0.359507 0.167409 0.143506
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55 C 4 XX -0.119328 0.000000 -0.267737 0.175409 -0.342814
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56 C 4 YY -0.208954 0.000000 0.613418 0.881777 0.352179
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57 C 4 ZZ 0.328283 0.000000 -0.345680 -1.057186 -0.009365
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58 C 4 XY 0.000000 -0.058576 0.000000 0.000000 0.000000
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59 C 4 XZ 0.000000 -0.213825 0.000000 0.000000 0.000000
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60 C 4 YZ 0.271135 0.000000 0.194618 0.380897 0.499518
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61 N 5 S 0.120250 0.000000 0.083377 0.000000 0.000000
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62 N 5 S 0.269711 0.000000 0.304525 0.000000 0.000000
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63 N 5 S -0.283104 0.000000 1.954621 0.000000 0.000000
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64 N 5 X 0.000000 -0.021684 0.000000 0.000000 0.000000
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65 N 5 Y 0.000000 0.000000 0.000000 -0.241698 -0.165423
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66 N 5 Z 0.358807 0.000000 -0.121469 0.000000 0.000000
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67 N 5 X 0.000000 -0.125626 0.000000 0.000000 0.000000
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68 N 5 Y 0.000000 0.000000 0.000000 0.922617 -0.074559
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69 N 5 Z 1.079840 0.000000 -0.460216 0.000000 0.000000
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70 N 5 XX -0.134238 0.000000 -0.502538 0.000000 0.000000
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71 N 5 YY 0.059066 0.000000 0.395731 0.000000 0.000000
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72 N 5 ZZ 0.075172 0.000000 0.106807 0.000000 0.000000
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73 N 5 XY 0.000000 0.000000 0.000000 0.000000 0.000000
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74 N 5 XZ 0.000000 1.091263 0.000000 0.000000 0.000000
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75 N 5 YZ 0.000000 0.000000 0.000000 -0.275534 -0.185256
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76 H 6 S -0.686842 0.000000 -0.330230 0.000000 0.000000
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77 H 6 S -0.355641 0.000000 -0.062801 0.000000 0.000000
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78 H 6 X 0.000000 -0.544449 0.000000 0.000000 0.000000
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79 H 6 Y 0.000000 0.000000 0.000000 0.009086 0.175625
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80 H 6 Z 0.556225 0.000000 0.349289 0.000000 0.000000
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81 H 7 S -0.600342 0.000000 0.116501 -0.195287 1.019913
|
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82 H 7 S -0.081895 0.000000 0.042256 -0.093506 0.390304
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83 H 7 X 0.000000 0.289838 0.000000 0.000000 0.000000
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84 H 7 Y 0.508691 0.000000 -0.041075 0.056991 -0.808932
|
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85 H 7 Z 0.477361 0.000000 -0.353350 0.308706 -0.312757
|
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86 H 8 S -0.600342 0.000000 0.116501 0.195287 -1.019913
|
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87 H 8 S -0.081895 0.000000 0.042256 0.093506 -0.390304
|
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88 H 8 X 0.000000 0.289838 0.000000 0.000000 0.000000
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89 H 8 Y -0.508691 0.000000 0.041075 0.056991 -0.808932
|
|
90 H 8 Z 0.477361 0.000000 -0.353350 -0.308706 0.312757
|
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91 H 9 S -0.672997 0.000000 -0.456222 -0.111080 0.750780
|
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92 H 9 S -0.360716 0.000000 -0.199874 0.064200 0.174033
|
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93 H 9 X 0.000000 -0.106575 0.000000 0.000000 0.000000
|
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94 H 9 Y 0.578364 0.000000 -0.062443 0.622720 -0.269454
|
|
95 H 9 Z -0.511177 0.000000 -0.594445 0.282939 0.651477
|
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96 H 10 S -0.672997 0.000000 -0.456222 0.111080 -0.750780
|
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97 H 10 S -0.360716 0.000000 -0.199874 -0.064200 -0.174033
|
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98 H 10 X 0.000000 -0.106575 0.000000 0.000000 0.000000
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99 H 10 Y -0.578364 0.000000 0.062443 0.622720 -0.269454
|
|
100 H 10 Z -0.511177 0.000000 -0.594445 -0.282939 -0.651477
|
|
|
|
91 92 93 94 95
|
|
3.0012 3.0716 3.1733 3.7139 3.7934
|
|
A A A A A
|
|
1 C 1 S -0.227340 -0.068532 0.104018 0.016012 -0.055344
|
|
2 C 1 S -0.586061 -0.195923 0.240236 0.133121 -0.191060
|
|
3 C 1 S -1.826284 -0.860183 -0.739790 1.639766 -1.345129
|
|
4 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
5 C 1 Y -0.131512 0.354908 -0.454665 0.158041 -0.258301
|
|
6 C 1 Z -0.250785 -0.103733 0.344901 0.261305 -0.035748
|
|
7 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
8 C 1 Y 0.462136 0.674568 0.088349 -0.160413 -0.020597
|
|
9 C 1 Z -0.005382 -0.248578 0.386366 -0.498292 -0.144293
|
|
10 C 1 XX 0.467554 0.149718 0.091996 -0.376431 0.378891
|
|
11 C 1 YY -0.201619 0.296227 0.382270 0.869778 -0.864816
|
|
12 C 1 ZZ -0.265935 -0.445945 -0.474266 -0.493347 0.485925
|
|
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 -0.635895 0.226738 -0.788355 0.806004 -0.751507
|
|
16 C 2 S -0.227340 -0.068532 -0.104018 -0.016012 -0.055344
|
|
17 C 2 S -0.586061 -0.195923 -0.240236 -0.133121 -0.191060
|
|
18 C 2 S -1.826284 -0.860183 0.739790 -1.639766 -1.345129
|
|
19 C 2 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
20 C 2 Y 0.131512 -0.354908 -0.454665 0.158041 0.258301
|
|
21 C 2 Z -0.250785 -0.103733 -0.344901 -0.261305 -0.035748
|
|
22 C 2 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
23 C 2 Y -0.462136 -0.674568 0.088349 -0.160413 0.020597
|
|
24 C 2 Z -0.005382 -0.248578 -0.386366 0.498292 -0.144293
|
|
25 C 2 XX 0.467554 0.149718 -0.091996 0.376431 0.378891
|
|
26 C 2 YY -0.201619 0.296227 -0.382270 -0.869778 -0.864816
|
|
27 C 2 ZZ -0.265935 -0.445945 0.474266 0.493347 0.485925
|
|
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 0.635895 -0.226738 -0.788355 0.806004 0.751507
|
|
31 C 3 S 0.212309 0.013602 0.127064 -0.024917 0.023270
|
|
32 C 3 S 0.482424 -0.022589 0.279561 -0.183285 0.098083
|
|
33 C 3 S 0.752705 -0.477685 0.768635 -2.825761 0.555908
|
|
34 C 3 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
35 C 3 Y 0.183360 -0.148406 0.248509 -0.238676 -0.040679
|
|
36 C 3 Z 0.036134 0.591336 0.278582 0.291804 -0.112969
|
|
37 C 3 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
38 C 3 Y 0.037539 -0.297485 0.002215 0.159282 -0.048582
|
|
39 C 3 Z 0.164412 0.284119 0.304591 -0.479009 0.195896
|
|
40 C 3 XX -0.199946 0.261548 -0.089694 0.570390 -0.200933
|
|
41 C 3 YY -0.210351 0.008419 -0.281178 0.104681 -0.208503
|
|
42 C 3 ZZ 0.410297 -0.269967 0.370871 -0.675071 0.409436
|
|
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 -0.241061 0.516417 -0.108149 1.650104 -0.408746
|
|
46 C 4 S 0.212309 0.013602 -0.127064 0.024917 0.023270
|
|
47 C 4 S 0.482424 -0.022589 -0.279561 0.183285 0.098083
|
|
48 C 4 S 0.752705 -0.477685 -0.768635 2.825761 0.555908
|
|
49 C 4 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
50 C 4 Y -0.183360 0.148406 0.248509 -0.238676 0.040679
|
|
51 C 4 Z 0.036134 0.591336 -0.278582 -0.291804 -0.112969
|
|
52 C 4 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
53 C 4 Y -0.037539 0.297485 0.002215 0.159282 0.048582
|
|
54 C 4 Z 0.164412 0.284119 -0.304591 0.479009 0.195896
|
|
55 C 4 XX -0.199946 0.261548 0.089694 -0.570390 -0.200933
|
|
56 C 4 YY -0.210351 0.008419 0.281178 -0.104681 -0.208503
|
|
57 C 4 ZZ 0.410297 -0.269967 -0.370871 0.675071 0.409436
|
|
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 0.241061 -0.516417 -0.108149 1.650104 0.408746
|
|
61 N 5 S -0.529080 -0.368899 0.000000 0.000000 -0.072848
|
|
62 N 5 S -1.082910 -0.624264 0.000000 0.000000 -0.054649
|
|
63 N 5 S 2.011987 3.507539 0.000000 0.000000 1.893045
|
|
64 N 5 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
65 N 5 Y 0.000000 0.000000 -0.436682 0.086217 0.000000
|
|
66 N 5 Z -0.186742 0.546727 0.000000 0.000000 0.402838
|
|
67 N 5 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
68 N 5 Y 0.000000 0.000000 -0.283899 0.323840 0.000000
|
|
69 N 5 Z -1.280379 -0.303944 0.000000 0.000000 0.538941
|
|
70 N 5 XX -0.263663 -0.887008 0.000000 0.000000 -0.486716
|
|
71 N 5 YY 0.660099 0.449560 0.000000 0.000000 -0.989089
|
|
72 N 5 ZZ -0.396436 0.437448 0.000000 0.000000 1.475805
|
|
73 N 5 XY 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
74 N 5 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
75 N 5 YZ 0.000000 0.000000 1.308935 0.314964 0.000000
|
|
76 H 6 S 0.634567 -1.001004 0.000000 0.000000 -1.552589
|
|
77 H 6 S 0.334038 -0.145556 0.000000 0.000000 -0.209171
|
|
78 H 6 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
79 H 6 Y 0.000000 0.000000 -0.466409 -0.231247 0.000000
|
|
80 H 6 Z -0.540158 0.763843 0.000000 0.000000 0.964404
|
|
81 H 7 S 0.792153 -0.240104 0.267181 -0.980105 1.024731
|
|
82 H 7 S 0.134722 -0.088360 0.030162 -0.055550 0.234458
|
|
83 H 7 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
84 H 7 Y -0.769180 0.032480 -0.327138 0.560523 -0.522520
|
|
85 H 7 Z 0.031998 0.226958 0.217780 0.244948 -0.289911
|
|
86 H 8 S 0.792153 -0.240104 -0.267181 0.980105 1.024731
|
|
87 H 8 S 0.134722 -0.088360 -0.030162 0.055550 0.234458
|
|
88 H 8 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
89 H 8 Y 0.769180 -0.032480 -0.327138 0.560523 0.522520
|
|
90 H 8 Z 0.031998 0.226958 -0.217780 -0.244948 -0.289911
|
|
91 H 9 S -0.457524 0.772315 -0.209062 1.528179 -0.412380
|
|
92 H 9 S -0.089038 0.288666 0.035289 0.120103 0.010570
|
|
93 H 9 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
94 H 9 Y 0.330959 -0.406138 0.167461 -0.529007 0.264915
|
|
95 H 9 Z -0.245186 0.435329 -0.057972 0.759824 -0.132966
|
|
96 H 10 S -0.457524 0.772315 0.209062 -1.528179 -0.412380
|
|
97 H 10 S -0.089038 0.288666 -0.035289 -0.120103 0.010570
|
|
98 H 10 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
99 H 10 Y -0.330959 0.406138 0.167461 -0.529007 -0.264915
|
|
100 H 10 Z -0.245186 0.435329 0.057972 -0.759824 -0.132966
|
|
...... END OF RHF CALCULATION ......
|
|
STEP CPU TIME = 1.26 TOTAL CPU TIME = 3.0 ( 0.1 MIN)
|
|
TOTAL WALL CLOCK TIME= 3.2 SECONDS, CPU UTILIZATION IS 93.83%
|
|
|
|
----------------------------------------------------------------
|
|
PROPERTY VALUES FOR THE RHF SELF-CONSISTENT FIELD WAVEFUNCTION
|
|
----------------------------------------------------------------
|
|
|
|
---------------------------------------
|
|
MULLIKEN AND LOWDIN POPULATION ANALYSES
|
|
---------------------------------------
|
|
|
|
----- POPULATIONS IN EACH AO -----
|
|
MULLIKEN LOWDIN
|
|
1 C 1 S 2.00393 1.86960
|
|
2 C 1 S 0.65859 0.47765
|
|
3 C 1 S 0.39317 0.27202
|
|
4 C 1 X 0.59041 0.54337
|
|
5 C 1 Y 0.67803 0.59937
|
|
6 C 1 Z 0.72567 0.64492
|
|
7 C 1 X 0.46333 0.48618
|
|
8 C 1 Y 0.11233 0.30751
|
|
9 C 1 Z 0.17153 0.28951
|
|
10 C 1 XX 0.02032 0.08428
|
|
11 C 1 YY 0.01214 0.19148
|
|
12 C 1 ZZ 0.01116 0.18402
|
|
13 C 1 XY 0.02210 0.02385
|
|
14 C 1 XZ 0.04209 0.05122
|
|
15 C 1 YZ 0.00000 0.08878
|
|
16 C 2 S 2.00393 1.86960
|
|
17 C 2 S 0.65859 0.47765
|
|
18 C 2 S 0.39317 0.27202
|
|
19 C 2 X 0.59041 0.54337
|
|
20 C 2 Y 0.67803 0.59937
|
|
21 C 2 Z 0.72567 0.64492
|
|
22 C 2 X 0.46333 0.48618
|
|
23 C 2 Y 0.11233 0.30751
|
|
24 C 2 Z 0.17153 0.28951
|
|
25 C 2 XX 0.02032 0.08428
|
|
26 C 2 YY 0.01214 0.19148
|
|
27 C 2 ZZ 0.01116 0.18402
|
|
28 C 2 XY 0.02210 0.02385
|
|
29 C 2 XZ 0.04209 0.05122
|
|
30 C 2 YZ 0.00000 0.08878
|
|
31 C 3 S 2.00437 1.86873
|
|
32 C 3 S 0.64835 0.47313
|
|
33 C 3 S 0.47404 0.27455
|
|
34 C 3 X 0.58220 0.52794
|
|
35 C 3 Y 0.71745 0.63563
|
|
36 C 3 Z 0.72463 0.64014
|
|
37 C 3 X 0.48883 0.50156
|
|
38 C 3 Y 0.19706 0.32090
|
|
39 C 3 Z 0.17389 0.33044
|
|
40 C 3 XX 0.01854 0.08509
|
|
41 C 3 YY 0.01002 0.17991
|
|
42 C 3 ZZ 0.01255 0.19175
|
|
43 C 3 XY 0.01123 0.02928
|
|
44 C 3 XZ 0.02512 0.02213
|
|
45 C 3 YZ 0.00000 0.07052
|
|
46 C 4 S 2.00437 1.86873
|
|
47 C 4 S 0.64835 0.47313
|
|
48 C 4 S 0.47404 0.27455
|
|
49 C 4 X 0.58220 0.52794
|
|
50 C 4 Y 0.71745 0.63563
|
|
51 C 4 Z 0.72463 0.64014
|
|
52 C 4 X 0.48883 0.50156
|
|
53 C 4 Y 0.19706 0.32090
|
|
54 C 4 Z 0.17389 0.33044
|
|
55 C 4 XX 0.01854 0.08509
|
|
56 C 4 YY 0.01002 0.17991
|
|
57 C 4 ZZ 0.01255 0.19175
|
|
58 C 4 XY 0.01123 0.02928
|
|
59 C 4 XZ 0.02512 0.02213
|
|
60 C 4 YZ 0.00000 0.07052
|
|
61 N 5 S 2.00374 1.88753
|
|
62 N 5 S 0.72498 0.51564
|
|
63 N 5 S 0.66479 0.31875
|
|
64 N 5 X 0.88857 0.83082
|
|
65 N 5 Y 0.77540 0.69104
|
|
66 N 5 Z 0.76790 0.67974
|
|
67 N 5 X 0.69065 0.63830
|
|
68 N 5 Y 0.37204 0.40666
|
|
69 N 5 Z 0.28653 0.42311
|
|
70 N 5 XX 0.01135 0.11184
|
|
71 N 5 YY 0.00580 0.16985
|
|
72 N 5 ZZ 0.01131 0.18275
|
|
73 N 5 XY 0.00258 0.02428
|
|
74 N 5 XZ 0.01289 0.00421
|
|
75 N 5 YZ 0.00000 0.02867
|
|
76 H 6 S 0.72873 0.56662
|
|
77 H 6 S 0.09727 0.18321
|
|
78 H 6 X 0.01475 0.04541
|
|
79 H 6 Y 0.00614 0.02249
|
|
80 H 6 Z 0.03764 0.06053
|
|
81 H 7 S 0.75726 0.59440
|
|
82 H 7 S 0.17587 0.24979
|
|
83 H 7 X 0.00723 0.02199
|
|
84 H 7 Y 0.02002 0.03787
|
|
85 H 7 Z 0.00623 0.01674
|
|
86 H 8 S 0.75726 0.59440
|
|
87 H 8 S 0.17587 0.24979
|
|
88 H 8 X 0.00723 0.02199
|
|
89 H 8 Y 0.02002 0.03787
|
|
90 H 8 Z 0.00623 0.01674
|
|
91 H 9 S 0.75883 0.59024
|
|
92 H 9 S 0.19669 0.25246
|
|
93 H 9 X 0.00704 0.02097
|
|
94 H 9 Y 0.01057 0.02391
|
|
95 H 9 Z 0.01568 0.03043
|
|
96 H 10 S 0.75883 0.59024
|
|
97 H 10 S 0.19669 0.25246
|
|
98 H 10 X 0.00704 0.02097
|
|
99 H 10 Y 0.01057 0.02391
|
|
100 H 10 Z 0.01568 0.03043
|
|
|
|
----- MULLIKEN ATOMIC OVERLAP POPULATIONS -----
|
|
(OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2)
|
|
|
|
1 2 3 4 5
|
|
|
|
1 4.7438173
|
|
2 -0.1490897 4.7438173
|
|
3 0.5981569 -0.0972797 4.7452976
|
|
4 -0.0972797 0.5981569 0.5456268 4.7452976
|
|
5 0.4401986 0.4401986 -0.0809183 -0.0809183 6.1471926
|
|
6 -0.0299791 -0.0299791 0.0065608 0.0065608 0.3997630
|
|
7 0.4254557 0.0039361 -0.0290022 0.0036135 -0.0265032
|
|
8 0.0039361 0.4254557 0.0036135 -0.0290022 -0.0265032
|
|
9 -0.0386422 0.0082137 0.4329436 -0.0367076 0.0030011
|
|
10 0.0082137 -0.0386422 -0.0367076 0.4329436 0.0030011
|
|
|
|
6 7 8 9 10
|
|
|
|
6 0.5402537
|
|
7 -0.0041544 0.5961101
|
|
8 -0.0041544 -0.0001669 0.5961101
|
|
9 -0.0001681 -0.0025861 -0.0001007 0.6274954
|
|
10 -0.0001681 -0.0001007 -0.0025861 -0.0046529 0.6274954
|
|
|
|
TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS
|
|
ATOM MULL.POP. CHARGE LOW.POP. CHARGE
|
|
1 C 5.904787 0.095213 6.113767 -0.113767
|
|
2 C 5.904787 0.095213 6.113767 -0.113767
|
|
3 C 6.088291 -0.088291 6.151705 -0.151705
|
|
4 C 6.088291 -0.088291 6.151705 -0.151705
|
|
5 N 7.218512 -0.218512 6.913210 0.086790
|
|
6 H 0.884535 0.115465 0.878258 0.121742
|
|
7 H 0.966602 0.033398 0.920788 0.079212
|
|
8 H 0.966602 0.033398 0.920788 0.079212
|
|
9 H 0.988796 0.011204 0.918005 0.081995
|
|
10 H 0.988796 0.011204 0.918005 0.081995
|
|
|
|
MULLIKEN SPHERICAL HARMONIC POPULATIONS
|
|
ATOM S P D F G H I TOTAL
|
|
1 C 3.06 2.74 0.11 0.00 0.00 0.00 0.00 5.90
|
|
2 C 3.06 2.74 0.11 0.00 0.00 0.00 0.00 5.90
|
|
3 C 3.13 2.88 0.08 0.00 0.00 0.00 0.00 6.09
|
|
4 C 3.13 2.88 0.08 0.00 0.00 0.00 0.00 6.09
|
|
5 N 3.39 3.78 0.04 0.00 0.00 0.00 0.00 7.22
|
|
6 H 0.83 0.06 0.00 0.00 0.00 0.00 0.00 0.88
|
|
7 H 0.93 0.03 0.00 0.00 0.00 0.00 0.00 0.97
|
|
8 H 0.93 0.03 0.00 0.00 0.00 0.00 0.00 0.97
|
|
9 H 0.96 0.03 0.00 0.00 0.00 0.00 0.00 0.99
|
|
10 H 0.96 0.03 0.00 0.00 0.00 0.00 0.00 0.99
|
|
|
|
-------------------------------
|
|
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 2.243 0.074 1 3 1.376 1.601 1 5 1.369 1.194
|
|
1 7 1.075 0.988 2 4 1.376 1.601 2 5 1.369 1.194
|
|
2 8 1.075 0.988 3 4 1.424 1.346 3 9 1.075 0.994
|
|
4 10 1.075 0.994 5 6 1.002 0.973
|
|
|
|
TOTAL BONDED FREE
|
|
ATOM VALENCE VALENCE VALENCE
|
|
1 C 3.854 3.854 0.000
|
|
2 C 3.854 3.854 0.000
|
|
3 C 3.975 3.975 0.000
|
|
4 C 3.975 3.975 -0.000
|
|
5 N 3.453 3.453 0.000
|
|
6 H 1.003 1.003 0.000
|
|
7 H 0.993 0.993 -0.000
|
|
8 H 0.993 0.993 0.000
|
|
9 H 0.994 0.994 0.000
|
|
10 H 0.994 0.994 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 1.979453 1.979453
|
|
...... END OF PROPERTY EVALUATION ......
|
|
STEP CPU TIME = 0.01 TOTAL CPU TIME = 3.0 ( 0.1 MIN)
|
|
TOTAL WALL CLOCK TIME= 3.3 SECONDS, CPU UTILIZATION IS 92.15%
|
|
|
|
---------------------------
|
|
COUPLED CLUSTER CALCULATION
|
|
---------------------------
|
|
CCTYP =CR-CC(Q)
|
|
TOTAL NUMBER OF MOS = 95
|
|
NUMBER OF OCCUPIED MOS = 18
|
|
NUMBER OF FROZEN CORE MOS = 5
|
|
NUMBER OF FROZEN VIRTUAL MOS = 0
|
|
MAXIMUM CC ITERATIONS = 30
|
|
MAXIMUM DIIS ITERATIONS = 5
|
|
CONVERGENCE CRITERION FOR CC = 7
|
|
AMPLITUDE ACCURACY THRESHOLD = 0.0E+00
|
|
|
|
--------------------------------------------
|
|
PARTIAL TWO ELECTRON INTEGRAL TRANSFORMATION
|
|
--------------------------------------------
|
|
|
|
NUMBER OF CORE MOLECULAR ORBITALS = 5
|
|
NUMBER OF OCCUPIED MOLECULAR ORBITALS = 95
|
|
TOTAL NUMBER OF MOLECULAR ORBITALS = 95
|
|
TOTAL NUMBER OF ATOMIC ORBITALS = 100
|
|
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 = -251.7078847894
|
|
|
|
PLAN A: REQUIREMENTS FOR FULLY IN-MEMORY TRANSFORMATION:
|
|
# OF WORDS AVAILABLE = 40000000
|
|
# OF WORDS NEEDED = 45560202
|
|
|
|
PLAN B: REQUIREMENTS FOR THE SEGMENTED TRANSFORMATION:
|
|
MINIMUM= 615202 WORDS FOR 1 MOLECULAR ORBITAL PER PASS
|
|
MAXIMUM= 45560202 WORDS FOR ALL MOLECULAR ORBITALS IN 1 PASS
|
|
( 505000 EXTRA WORDS INCLUDES 1 EXTRA ORBITAL/PASS)
|
|
THIS RUN USES= 22835202 WORDS,
|
|
DISTRIBUTING 2 PASSES EACH CONTAINING 45 ORBITALS OVER 1 PROCESSORS.
|
|
|
|
CHOOSING SEGMENTED PARTIAL TRANSFORMATION...
|
|
PASS # 1 TOOK 1.83 SECONDS.
|
|
PASS # 2 TOOK 2.29 SECONDS.
|
|
TOTAL NUMBER OF TRANSFORMED 2E- INTEGRALS KEPT = 2188444
|
|
... END OF INTEGRAL TRANSFORMATION ...
|
|
STEP CPU TIME = 4.21 TOTAL CPU TIME = 7.3 ( 0.1 MIN)
|
|
TOTAL WALL CLOCK TIME= 7.6 SECONDS, CPU UTILIZATION IS 95.53%
|
|
|
|
-----------------------
|
|
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 35639574 WORDS.
|
|
THE MINIMUM MEMORY TO ACCOMPLISH SORTING IS 6421462 WORDS.
|
|
2188444 NON-ZERO TRANSFORMED 2E- INTEGRALS WERE SORTED INTO FILE 72:
|
|
1222 [IJ|KL] TYPE, 24606 [AJ|KL] TYPE,
|
|
73045 [AB|IJ] TYPE, 132449 [IA|BJ] TYPE,
|
|
785369 [AB|CI] TYPE, 1171753 [AB|CD] TYPE.
|
|
TRANSFORMED INTEGRAL FILE 9 WAS READ 3 TIMES.
|
|
....... DONE WITH CC INTEGRAL PREPARATION .......
|
|
STEP CPU TIME = 1.20 TOTAL CPU TIME = 8.5 ( 0.1 MIN)
|
|
TOTAL WALL CLOCK TIME= 8.8 SECONDS, CPU UTILIZATION IS 96.14%
|
|
|
|
MEMORY REQUIRED FOR THE CCSD ITERATIONS IS 10606297 WORDS.
|
|
ITER: 1 CCSD CORR. ENERGY: -0.7029339971 CONV.: 1.0110E-02
|
|
ITER: 2 CCSD CORR. ENERGY: -0.7176173272 CONV.: -7.4329E-03
|
|
ITER: 3 CCSD CORR. ENERGY: -0.7195384520 CONV.: -1.9080E-03
|
|
ITER: 4 CCSD CORR. ENERGY: -0.7208874274 CONV.: -1.8032E-02
|
|
ITER: 5 CCSD CORR. ENERGY: -0.7209271575 CONV.: -1.7879E-02
|
|
ITER: 6 CCSD CORR. ENERGY: -0.7216944915 CONV.: -1.5051E-02
|
|
ITER: 7 CCSD CORR. ENERGY: -0.7241969860 CONV.: -5.5392E-03
|
|
ITER: 8 CCSD CORR. ENERGY: -0.7254775316 CONV.: 1.1333E-03
|
|
ITER: 9 CCSD CORR. ENERGY: -0.7256923779 CONV.: 1.3949E-04
|
|
ITER: 10 CCSD CORR. ENERGY: -0.7257118574 CONV.: 6.3622E-05
|
|
ITER: 11 CCSD CORR. ENERGY: -0.7257112340 CONV.: 1.4569E-05
|
|
ITER: 12 CCSD CORR. ENERGY: -0.7257132358 CONV.: -9.8644E-06
|
|
ITER: 13 CCSD CORR. ENERGY: -0.7257126469 CONV.: 1.8223E-06
|
|
ITER: 14 CCSD CORR. ENERGY: -0.7257127903 CONV.: 8.5978E-07
|
|
ITER: 15 CCSD CORR. ENERGY: -0.7257128023 CONV.: 4.0925E-07
|
|
ITER: 16 CCSD CORR. ENERGY: -0.7257128224 CONV.: 2.1014E-07
|
|
ITER: 17 CCSD CORR. ENERGY: -0.7257128301 CONV.: 9.0080E-08
|
|
ITER: 18 CCSD CORR. ENERGY: -0.7257128282 CONV.: 9.0080E-08
|
|
|
|
THE CCSD ITERATIONS HAVE CONVERGED
|
|
|
|
MBPT(2) CORRELATION ENERGY: -0.6957219338
|
|
CCSD CORRELATION ENERGY: -0.7257128282
|
|
|
|
T1 DIAGNOSTIC = 0.01090265
|
|
NORM OF THE T1 VECTOR= 0.05559280
|
|
NORM OF THE T2 VECTOR= 0.47354495
|
|
|
|
THE FIVE LARGEST T1 AMPLITUDES ARE:
|
|
T1 AMPLITUDE IS -0.022870 FOR I= 18 -> A= 35
|
|
T1 AMPLITUDE IS 0.021078 FOR I= 17 -> A= 20
|
|
T1 AMPLITUDE IS 0.016864 FOR I= 14 -> A= 20
|
|
T1 AMPLITUDE IS -0.013161 FOR I= 17 -> A= 38
|
|
T1 AMPLITUDE IS 0.011881 FOR I= 18 -> A= 23
|
|
|
|
THE FIVE LARGEST SPIN-UNIQUE T2 AMPLITUDES ARE:
|
|
T2 AMPLITUDE IS -0.081399 FOR I,J= 18 18 -> A,B= 20 20
|
|
T2 AMPLITUDE IS -0.053856 FOR I,J= 17 17 -> A,B= 23 23
|
|
T2 AMPLITUDE IS -0.049800 FOR I,J= 18 18 -> A,B= 23 23
|
|
T2 AMPLITUDE IS -0.046925 FOR I,J= 17 17 -> A,B= 20 20
|
|
T2 AMPLITUDE IS 0.043218 FOR I,J= 17 18 -> A,B= 20 23
|
|
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 = 36.86 TOTAL CPU TIME = 45.3 ( 0.8 MIN)
|
|
TOTAL WALL CLOCK TIME= 45.9 SECONDS, CPU UTILIZATION IS 98.67%
|
|
|
|
MEMORY REQUIRED FOR NONITERATIVE TRIPLES (T3WT2 ) IS 9023168 WORDS.
|
|
MEMORY REQUIRED FOR NONITERATIVE TRIPLES (INTQUA ) IS 7394464 WORDS.
|
|
MEMORY REQUIRED FOR NONITERATIVE TRIPLES (INTRIPL) IS 13329393 WORDS.
|
|
MEMORY REQUIRED FOR NONITERATIVE TRIPLES (INTRIP ) IS 7563633 WORDS.
|
|
THERE IS ENOUGH MEMORY TO RUN THE MORE EFFICIENT INTRIPL INSTEAD OF INTRIP.
|
|
MEMORY REQUIRED FOR NONITERATIVE TRIPLES (INTRIH ) IS 7732802 WORDS.
|
|
MEMORY USAGE BY WDEX: 7394464 NEEDED, 39999910 AVAILABLE
|
|
MEMORY USAGE BY INTQUAT2: 9398466 NEEDED, 39999910 AVAILABLE
|
|
MEMORY REQUIRED FOR NONITERATIVE TRIPLES (T3WT2N ) IS 9022167 WORDS.
|
|
MEMORY REQUIRED FOR NONITERATIVE TRIPLES (INTRIP ) IS 7562632 WORDS.
|
|
MEMORY REQUIRED FOR NONITERATIVE TRIPLES (INTRIH ) IS 7731801 WORDS.
|
|
MEMORY REQUIRED FOR NONITERATIVE TRIPLES (T3WT2N ) IS 9022167 WORDS.
|
|
MEMORY REQUIRED FOR NONITERATIVE TRIPLES (T3SQTOT) IS 2461536 WORDS.
|
|
MEMORY USAGE BY RANK1: 3462536 NEEDED, 39999910 AVAILABLE
|
|
MEMORY USAGE BY T2HPT2: 9018009 NEEDED, 39999910 AVAILABLE
|
|
MEMORY USAGE BY T2PPT2: 8016008 NEEDED, 39999910 AVAILABLE
|
|
MEMORY USAGE BY T2HHT3: 5098566 NEEDED, 39999910 AVAILABLE
|
|
MEMORY USAGE BY T2WWT3: 10398466 NEEDED, 39999910 AVAILABLE
|
|
MEMORY REQUIRED FOR COMPLETELY RENOR. QUADS.13026013 WORDS
|
|
|
|
SUMMARY OF RESULTS
|
|
|
|
REFERENCE ENERGY: -208.8286147000
|
|
MBPT(2) ENERGY: -209.5243366338 CORR.E= -0.6957219338
|
|
CCSD ENERGY: -209.5543275282 CORR.E= -0.7257128282
|
|
CCSD[T] ENERGY: -209.5842802107 CORR.E= -0.7556655107
|
|
CCSD(T) ENERGY: -209.5835546200 CORR.E= -0.7549399199
|
|
R-CCSD[T] ENERGY: -209.5776642284 CORR.E= -0.7490495283
|
|
R-CCSD(T) ENERGY: -209.5770820626 CORR.E= -0.7484673625
|
|
CR-CCSD[T] ENERGY: -209.5753343077 CORR.E= -0.7467196077
|
|
CR-CCSD(T) ENERGY: -209.5747964783 CORR.E= -0.7461817782
|
|
|
|
R-CCSD[T] DENOMINATOR 1.2835011941
|
|
R-CCSD(T) DENOMINATOR 1.2844513237
|
|
|
|
CCSD(TQ),B ENERGY: -209.5840448744 CORR.E= -0.7554301744
|
|
R1-CCSD(TQ),A ENERGY: -209.5768727045 CORR.E= -0.7482580045
|
|
R1-CCSD(TQ),B ENERGY: -209.5768771835 CORR.E= -0.7482624835
|
|
R2-CCSD(TQ),A ENERGY: -209.5772338327 CORR.E= -0.7486191326
|
|
R2-CCSD(TQ),B ENERGY: -209.5771293561 CORR.E= -0.7485146561
|
|
CR-CCSD(TQ),A ENERGY: -209.5772279583 CORR.E= -0.7486132582
|
|
CR-CCSD(TQ),B ENERGY: -209.5771493668 CORR.E= -0.7485346667
|
|
|
|
CCSD(TQ),A DENOMINATOR 1.3156981723
|
|
CCSD(TQ),B DENOMINATOR 1.3178625477
|
|
|
|
THE FOLLOWING METHOD AND ENERGY WILL BE CONSIDERED THE HIGHEST LEVEL RESULT:
|
|
COUPLED-CLUSTER ENERGY E( CR-CC(Q)) = -209.5771493668
|
|
|
|
..... DONE WITH CC NON-ITERATIVE TRIPLES CORRECTIONS .....
|
|
STEP CPU TIME = 748.89 TOTAL CPU TIME = 794.2 ( 13.2 MIN)
|
|
TOTAL WALL CLOCK TIME= 806.6 SECONDS, CPU UTILIZATION IS 98.47%
|
|
35639664 WORDS OF DYNAMIC MEMORY USED
|
|
EXECUTION OF GAMESS TERMINATED NORMALLY Mon Jul 26 16:34:57 2021
|
|
DDI: 263640 bytes (0.3 MB / 0 MWords) used by master data server.
|
|
|
|
----------------------------------------
|
|
CPU timing information for all processes
|
|
========================================
|
|
0: 756.324 + 37.891 = 794.215
|
|
----------------------------------------
|
|
ddikick.x: exited gracefully.
|
|
----- accounting info -----
|
|
Files used on the master node compute-1-8.local were:
|
|
-rw-rw-r-- 1 scemama scemama 155799 Jul 26 16:21 /state/partition1/1174828/pyrrole.dat
|
|
-rw-rw-r-- 1 scemama scemama 1040 Jul 26 16:21 /state/partition1/1174828/pyrrole.F05
|
|
-rw-rw-r-- 1 scemama scemama 77406880 Jul 26 16:21 /state/partition1/1174828/pyrrole.F08
|
|
-rw-rw-r-- 1 scemama scemama 26315104 Jul 26 16:21 /state/partition1/1174828/pyrrole.F09
|
|
-rw-rw-r-- 1 scemama scemama 2290400 Jul 26 16:34 /state/partition1/1174828/pyrrole.F10
|
|
-rw-rw-r-- 1 scemama scemama 459680 Jul 26 16:29 /state/partition1/1174828/pyrrole.F41
|
|
-rw-rw-r-- 1 scemama scemama 47432 Jul 26 16:29 /state/partition1/1174828/pyrrole.F42
|
|
-rw-rw-r-- 1 scemama scemama 2709410704 Jul 26 16:34 /state/partition1/1174828/pyrrole.F43
|
|
-rw-rw-r-- 1 scemama scemama 149419200 Jul 26 16:29 /state/partition1/1174828/pyrrole.F61
|
|
-rw-rw-r-- 1 scemama scemama 4533760 Jul 26 16:22 /state/partition1/1174828/pyrrole.F70
|
|
-rw-rw-r-- 1 scemama scemama 80240160 Jul 26 16:22 /state/partition1/1174828/pyrrole.F71
|
|
-rw-rw-r-- 1 scemama scemama 810802608 Jul 26 16:21 /state/partition1/1174828/pyrrole.F72
|
|
-rw-rw-r-- 1 scemama scemama 32032 Jul 26 16:22 /state/partition1/1174828/pyrrole.F73
|
|
-rw-rw-r-- 1 scemama scemama 56112056 Jul 26 16:22 /state/partition1/1174828/pyrrole.F74
|
|
-rw-rw-r-- 1 scemama scemama 3228601376 Jul 26 16:23 /state/partition1/1174828/pyrrole.F75
|
|
-rw-rw-r-- 1 scemama scemama 5413408 Jul 26 16:23 /state/partition1/1174828/pyrrole.F76
|
|
-rw-rw-r-- 1 scemama scemama 189917728 Jul 26 16:23 /state/partition1/1174828/pyrrole.F77
|
|
-rw-rw-r-- 1 scemama scemama 64128064 Jul 26 16:29 /state/partition1/1174828/pyrrole.F79
|
|
-rw-rw-r-- 1 scemama scemama 685464 Jul 26 16:22 /state/partition1/1174828/pyrrole.F85
|
|
-rw-rw-r-- 1 scemama scemama 281224328 Jul 26 16:29 /state/partition1/1174828/pyrrole.F86
|