6231 lines
398 KiB
Plaintext
6231 lines
398 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 16:35:07 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/partition1/1174836
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GAMESS supplementary output files will be written to /state/partition1/1174836
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Copying input file pyrazine.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 pyrazine
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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 16:35:07 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-CCL
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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 1.12814594 0.69592552
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INPUT CARD>C 6.0 0.00000000 -1.12814594 0.69592552
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INPUT CARD>C 6.0 0.00000000 1.12814594 -0.69592552
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INPUT CARD>C 6.0 0.00000000 -1.12814594 -0.69592552
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INPUT CARD>N 7.0 0.00000000 0.00000000 1.41089287
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INPUT CARD>N 7.0 0.00000000 0.00000000 -1.41089287
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INPUT CARD>H 1.0 0.00000000 2.05718388 1.24480592
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INPUT CARD>H 1.0 0.00000000 -2.05718388 1.24480592
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INPUT CARD>H 1.0 0.00000000 2.05718388 -1.24480592
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INPUT CARD>H 1.0 0.00000000 -2.05718388 -1.24480592
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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 2.1318867008 1.3151085407
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C 6.0 0.0000000000 -2.1318867008 1.3151085407
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C 6.0 0.0000000000 2.1318867008 -1.3151085407
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C 6.0 0.0000000000 -2.1318867008 -1.3151085407
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N 7.0 0.0000000000 0.0000000000 2.6662009223
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N 7.0 0.0000000000 0.0000000000 -2.6662009223
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H 1.0 0.0000000000 3.8875138396 2.3523420967
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H 1.0 0.0000000000 -3.8875138396 2.3523420967
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H 1.0 0.0000000000 3.8875138396 -2.3523420967
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H 1.0 0.0000000000 -3.8875138396 -2.3523420967
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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 2.2562919 * 1.3918510 * 2.6510568 * 1.3356240 *
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2 C 2.2562919 * 0.0000000 2.6510568 * 1.3918510 * 1.3356240 *
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3 C 1.3918510 * 2.6510568 * 0.0000000 2.2562919 * 2.3898529 *
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4 C 2.6510568 * 1.3918510 * 2.2562919 * 0.0000000 2.3898529 *
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5 N 1.3356240 * 1.3356240 * 2.3898529 * 2.3898529 * 0.0000000
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6 N 2.3898529 * 2.3898529 * 1.3356240 * 1.3356240 * 2.8217857 *
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7 H 1.0790650 * 3.2322741 2.1516389 * 3.7299818 2.0638775 *
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8 H 3.2322741 1.0790650 * 3.7299818 2.1516389 * 2.0638775 *
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9 H 2.1516389 * 3.7299818 1.0790650 * 3.2322741 3.3592769
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10 H 3.7299818 2.1516389 * 3.2322741 1.0790650 * 3.3592769
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6 N 7 H 8 H 9 H 10 H
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1 C 2.3898529 * 1.0790650 * 3.2322741 2.1516389 * 3.7299818
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2 C 2.3898529 * 3.2322741 1.0790650 * 3.7299818 2.1516389 *
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3 C 1.3356240 * 2.1516389 * 3.7299818 1.0790650 * 3.2322741
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4 C 1.3356240 * 3.7299818 2.1516389 * 3.2322741 1.0790650 *
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5 N 2.8217857 * 2.0638775 * 2.0638775 * 3.3592769 3.3592769
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6 N 0.0000000 3.3592769 3.3592769 2.0638775 * 2.0638775 *
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7 H 3.3592769 0.0000000 4.1143678 2.4896118 * 4.8089697
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8 H 3.3592769 4.1143678 0.0000000 4.8089697 2.4896118 *
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9 H 2.0638775 * 2.4896118 * 4.8089697 0.0000000 4.1143678
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10 H 2.0638775 * 4.8089697 2.4896118 * 4.1143678 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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N
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31 S 111 9046.0000000 0.000699617413
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31 S 112 1357.0000000 0.005386054630
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31 S 113 309.3000000 0.027391021189
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31 S 114 87.7300000 0.103150591982
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31 S 115 28.5600000 0.278570663317
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31 S 116 10.2100000 0.448294849454
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31 S 117 3.8380000 0.278085928395
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31 S 118 0.7466000 0.015431561233
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32 S 119 9046.0000000 -0.000304990096
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32 S 120 1357.0000000 -0.002408026379
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32 S 121 309.3000000 -0.011944448725
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32 S 122 87.7300000 -0.048925992909
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32 S 123 28.5600000 -0.134472724725
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32 S 124 10.2100000 -0.315112577700
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32 S 125 3.8380000 -0.242857832550
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32 S 126 0.7466000 1.094382206854
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33 S 127 0.2248000 1.000000000000
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34 P 128 13.5500000 0.058905676772
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34 P 129 2.9170000 0.320461106714
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34 P 130 0.7973000 0.753042061792
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35 P 131 0.2185000 1.000000000000
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36 D 132 0.8170000 1.000000000000
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H
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37 S 133 13.0100000 0.033498726390
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37 S 134 1.9620000 0.234800801174
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37 S 135 0.4446000 0.813682957883
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38 S 136 0.1220000 1.000000000000
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39 P 137 0.7270000 1.000000000000
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H
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40 S 138 13.0100000 0.033498726390
|
|
40 S 139 1.9620000 0.234800801174
|
|
40 S 140 0.4446000 0.813682957883
|
|
|
|
41 S 141 0.1220000 1.000000000000
|
|
|
|
42 P 142 0.7270000 1.000000000000
|
|
|
|
H
|
|
|
|
43 S 143 13.0100000 0.033498726390
|
|
43 S 144 1.9620000 0.234800801174
|
|
43 S 145 0.4446000 0.813682957883
|
|
|
|
44 S 146 0.1220000 1.000000000000
|
|
|
|
45 P 147 0.7270000 1.000000000000
|
|
|
|
H
|
|
|
|
46 S 148 13.0100000 0.033498726390
|
|
46 S 149 1.9620000 0.234800801174
|
|
46 S 150 0.4446000 0.813682957883
|
|
|
|
47 S 151 0.1220000 1.000000000000
|
|
|
|
48 P 152 0.7270000 1.000000000000
|
|
|
|
TOTAL NUMBER OF BASIS SET SHELLS = 48
|
|
NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 110
|
|
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 = 42
|
|
CHARGE OF MOLECULE = 0
|
|
SPIN MULTIPLICITY = 1
|
|
NUMBER OF OCCUPIED ORBITALS (ALPHA) = 21
|
|
NUMBER OF OCCUPIED ORBITALS (BETA ) = 21
|
|
TOTAL NUMBER OF ATOMS = 10
|
|
THE NUCLEAR REPULSION ENERGY IS 209.0820594095
|
|
|
|
$CONTRL OPTIONS
|
|
---------------
|
|
SCFTYP=RHF RUNTYP=ENERGY EXETYP=RUN
|
|
MPLEVL= 0 CITYP =NONE CCTYP =CR-CCL 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= 1 110 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
|
|
|
|
-------------------------------------------
|
|
EQUATION OF MOTION INPUT FOR EXCITED STATES
|
|
-------------------------------------------
|
|
OPTIONS FOR STATE SELECTION:
|
|
GROUP =C1 NSTATE= 0, 0, 0, 0, 0, 0, 0, 0 IROOT = 1, 0
|
|
OPTIONS FOR THE EOM-CCSD:
|
|
MEOM = 0 MAXEOM= 50 MICEOM= 80 CVGEOM= 1.0E-07
|
|
OPTIONS FOR PROPERTIES:
|
|
CCPRP = T CCPRPE = F
|
|
OPTIONS FOR INITIAL GUESSES:
|
|
MINIT = 2 MACT = 0 NOACT = 0 NUACT = 0
|
|
NO DOUBLE EXCITATIONS WILL BE INCLUDED IN THE INITIAL GUESS
|
|
|
|
------------------------------------------
|
|
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 104
|
|
|
|
DIMENSIONS OF THE SYMMETRY SUBSPACES ARE
|
|
A = 104
|
|
|
|
..... 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 20.00%
|
|
|
|
********************
|
|
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 33.33%
|
|
|
|
-------------
|
|
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 100016 WORDS.
|
|
|
|
STATISTICS FOR GENERATION OF SYMMETRY ORBITAL -Q- MATRIX
|
|
NUMBER OF CARTESIAN ATOMIC ORBITALS= 110
|
|
NUMBER OF SPHERICAL CONTAMINANTS DROPPED= 6
|
|
NUMBER OF LINEARLY DEPENDENT MOS DROPPED= 0
|
|
TOTAL NUMBER OF MOS IN VARIATION SPACE= 104
|
|
|
|
SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BOTH SET(S).
|
|
21 ORBITALS ARE OCCUPIED ( 6 CORE ORBITALS).
|
|
7=A 8=A 9=A 10=A 11=A 12=A 13=A
|
|
14=A 15=A 16=A 17=A 18=A 19=A 20=A
|
|
21=A 22=A 23=A 24=A 25=A 26=A 27=A
|
|
28=A 29=A 30=A 31=A
|
|
...... END OF INITIAL ORBITAL SELECTION ......
|
|
STEP CPU TIME = 0.02 TOTAL CPU TIME = 0.0 ( 0.0 MIN)
|
|
TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 44.44%
|
|
|
|
----------------------
|
|
AO INTEGRAL TECHNOLOGY
|
|
----------------------
|
|
S,P,L SHELL ROTATED AXIS INTEGRALS, REPROGRAMMED BY
|
|
KAZUYA ISHIMURA (IMS) AND JOSE SIERRA (SYNSTAR).
|
|
S,P,D,L SHELL ROTATED AXIS INTEGRALS PROGRAMMED BY
|
|
KAZUYA ISHIMURA (INSTITUTE FOR MOLECULAR SCIENCE).
|
|
S,P,D,F,G SHELL TO TOTAL QUARTET ANGULAR MOMENTUM SUM 5,
|
|
ERIC PROGRAM BY GRAHAM FLETCHER (ELORET AND NASA ADVANCED
|
|
SUPERCOMPUTING DIVISION, AMES RESEARCH CENTER).
|
|
S,P,D,F,G,L SHELL GENERAL RYS QUADRATURE PROGRAMMED BY
|
|
MICHEL DUPUIS (PACIFIC NORTHWEST NATIONAL LABORATORY).
|
|
|
|
--------------------
|
|
2 ELECTRON INTEGRALS
|
|
--------------------
|
|
|
|
THE -PK- OPTION IS OFF, THE INTEGRALS ARE NOT IN SUPERMATRIX FORM.
|
|
STORING 15000 INTEGRALS/RECORD ON DISK, USING 12 BYTES/INTEGRAL.
|
|
TWO ELECTRON INTEGRAL EVALUATION REQUIRES 91572 WORDS OF MEMORY.
|
|
SCHWARZ INEQUALITY OVERHEAD: 6105 INTEGRALS, T= 0.00
|
|
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 = 6451
|
|
II,JST,KST,LST = 15 1 1 1 NREC = 4 INTLOC = 145
|
|
II,JST,KST,LST = 16 1 1 1 NREC = 4 INTLOC = 9749
|
|
II,JST,KST,LST = 17 1 1 1 NREC = 6 INTLOC =10523
|
|
II,JST,KST,LST = 18 1 1 1 NREC = 9 INTLOC = 3985
|
|
II,JST,KST,LST = 19 1 1 1 NREC = 16 INTLOC = 3019
|
|
II,JST,KST,LST = 20 1 1 1 NREC = 17 INTLOC =13818
|
|
II,JST,KST,LST = 21 1 1 1 NREC = 19 INTLOC =11766
|
|
II,JST,KST,LST = 22 1 1 1 NREC = 21 INTLOC =11651
|
|
II,JST,KST,LST = 23 1 1 1 NREC = 27 INTLOC =13588
|
|
II,JST,KST,LST = 24 1 1 1 NREC = 35 INTLOC = 1039
|
|
II,JST,KST,LST = 25 1 1 1 NREC = 52 INTLOC =12486
|
|
II,JST,KST,LST = 26 1 1 1 NREC = 56 INTLOC =14734
|
|
II,JST,KST,LST = 27 1 1 1 NREC = 61 INTLOC = 6254
|
|
II,JST,KST,LST = 28 1 1 1 NREC = 66 INTLOC = 1485
|
|
II,JST,KST,LST = 29 1 1 1 NREC = 80 INTLOC = 5728
|
|
II,JST,KST,LST = 30 1 1 1 NREC = 96 INTLOC =10515
|
|
II,JST,KST,LST = 31 1 1 1 NREC = 136 INTLOC = 780
|
|
II,JST,KST,LST = 32 1 1 1 NREC = 143 INTLOC = 9128
|
|
II,JST,KST,LST = 33 1 1 1 NREC = 151 INTLOC =13978
|
|
II,JST,KST,LST = 34 1 1 1 NREC = 160 INTLOC =10597
|
|
II,JST,KST,LST = 35 1 1 1 NREC = 186 INTLOC = 8976
|
|
II,JST,KST,LST = 36 1 1 1 NREC = 215 INTLOC =12707
|
|
II,JST,KST,LST = 37 1 1 1 NREC = 283 INTLOC = 2787
|
|
II,JST,KST,LST = 38 1 1 1 NREC = 296 INTLOC = 9438
|
|
II,JST,KST,LST = 39 1 1 1 NREC = 311 INTLOC = 386
|
|
II,JST,KST,LST = 40 1 1 1 NREC = 350 INTLOC = 2313
|
|
II,JST,KST,LST = 41 1 1 1 NREC = 365 INTLOC = 6741
|
|
II,JST,KST,LST = 42 1 1 1 NREC = 382 INTLOC = 4393
|
|
II,JST,KST,LST = 43 1 1 1 NREC = 425 INTLOC =10399
|
|
II,JST,KST,LST = 44 1 1 1 NREC = 443 INTLOC = 1106
|
|
II,JST,KST,LST = 45 1 1 1 NREC = 462 INTLOC = 8940
|
|
II,JST,KST,LST = 46 1 1 1 NREC = 512 INTLOC = 4568
|
|
II,JST,KST,LST = 47 1 1 1 NREC = 531 INTLOC =12474
|
|
II,JST,KST,LST = 48 1 1 1 NREC = 554 INTLOC = 4116
|
|
SCHWARZ INEQUALITY TEST SKIPPED 25967 INTEGRAL BLOCKS.
|
|
TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9118307
|
|
608 INTEGRAL RECORDS WERE STORED ON DISK FILE 8.
|
|
...... END OF TWO-ELECTRON INTEGRALS .....
|
|
STEP CPU TIME = 2.45 TOTAL CPU TIME = 2.5 ( 0.0 MIN)
|
|
TOTAL WALL CLOCK TIME= 2.6 SECONDS, CPU UTILIZATION IS 97.27%
|
|
|
|
--------------------------
|
|
RHF SCF CALCULATION
|
|
--------------------------
|
|
|
|
NUCLEAR ENERGY = 209.0820594095
|
|
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 1743 ORBITAL ROTATIONS, SOGTOL= 0.250
|
|
MEMORY REQUIRED FOR RHF ITERS= 123212 WORDS.
|
|
|
|
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING
|
|
1 0 0 -261.9511473089 -261.9511473089 0.197868088 0.000000000 0.000000000 1.000000000
|
|
---------------START SECOND ORDER SCF---------------
|
|
2 1 0 -262.6452424079 -0.6940950990 0.076381307 0.070009548 0.000000000 0.000000000
|
|
3 2 0 -262.6922485255 -0.0470061176 0.040417335 0.025856448 0.000000000 0.000000000
|
|
4 3 0 -262.7025959025 -0.0103473770 0.006870587 0.004676624 0.000000000 0.000000000
|
|
5 4 0 -262.7029501045 -0.0003542020 0.003127014 0.001957898 0.000000000 0.000000000
|
|
6 5 0 -262.7030093536 -0.0000592491 0.000528059 0.000226553 0.000000000 0.000000000
|
|
7 6 0 -262.7030107785 -0.0000014249 0.000210457 0.000105620 0.000000000 0.000000000
|
|
8 7 0 -262.7030109322 -0.0000001537 0.000054046 0.000028420 0.000000000 0.000000000
|
|
9 8 0 -262.7030109444 -0.0000000123 0.000018583 0.000007105 0.000000000 0.000000000
|
|
10 9 0 -262.7030109459 -0.0000000015 0.000004730 0.000001344 0.000000000 0.000000000
|
|
11 10 0 -262.7030109460 -0.0000000001 0.000001306 0.000000369 0.000000000 0.000000000
|
|
12 11 0 -262.7030109460 -0.0000000000 0.000000198 0.000000073 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= 1.5 SECONDS ( 0.1 SEC/ITER)
|
|
TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER)
|
|
|
|
FINAL RHF ENERGY IS -262.7030109460 AFTER 12 ITERATIONS
|
|
|
|
------------
|
|
EIGENVECTORS
|
|
------------
|
|
|
|
1 2 3 4 5
|
|
-15.5951 -15.5951 -11.2871 -11.2871 -11.2859
|
|
A A A A A
|
|
1 C 1 S 0.000125 0.000048 0.500894 0.500806 0.501090
|
|
2 C 1 S 0.000139 -0.000030 0.002012 0.001872 0.002170
|
|
3 C 1 S 0.003901 0.001395 -0.001870 -0.001809 -0.001149
|
|
4 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
5 C 1 Y -0.000039 0.000066 -0.000233 -0.000288 -0.000263
|
|
6 C 1 Z -0.000075 0.000083 0.000111 0.000265 0.000121
|
|
7 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
8 C 1 Y -0.002733 -0.000805 0.000322 -0.000744 -0.002125
|
|
9 C 1 Z -0.000772 0.000143 0.000662 -0.000126 -0.000129
|
|
10 C 1 XX 0.000123 0.000075 -0.000146 -0.000278 -0.000675
|
|
11 C 1 YY -0.000229 -0.000100 0.000057 0.000269 0.000352
|
|
12 C 1 ZZ 0.000106 0.000026 0.000089 0.000009 0.000322
|
|
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 0.000534 0.000291 -0.000048 -0.000086 -0.000105
|
|
16 C 2 S 0.000125 0.000048 -0.500894 0.500806 0.501090
|
|
17 C 2 S 0.000139 -0.000030 -0.002012 0.001872 0.002170
|
|
18 C 2 S 0.003901 0.001395 0.001870 -0.001809 -0.001149
|
|
19 C 2 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
20 C 2 Y 0.000039 -0.000066 -0.000233 0.000288 0.000263
|
|
21 C 2 Z -0.000075 0.000083 -0.000111 0.000265 0.000121
|
|
22 C 2 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
23 C 2 Y 0.002733 0.000805 0.000322 0.000744 0.002125
|
|
24 C 2 Z -0.000772 0.000143 -0.000662 -0.000126 -0.000129
|
|
25 C 2 XX 0.000123 0.000075 0.000146 -0.000278 -0.000675
|
|
26 C 2 YY -0.000229 -0.000100 -0.000057 0.000269 0.000352
|
|
27 C 2 ZZ 0.000106 0.000026 -0.000089 0.000009 0.000322
|
|
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 -0.000534 -0.000291 -0.000048 0.000086 0.000105
|
|
31 C 3 S -0.000125 0.000048 0.500894 0.500806 -0.501090
|
|
32 C 3 S -0.000139 -0.000030 0.002012 0.001872 -0.002170
|
|
33 C 3 S -0.003901 0.001395 -0.001870 -0.001809 0.001149
|
|
34 C 3 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
35 C 3 Y 0.000039 0.000066 -0.000233 -0.000288 0.000263
|
|
36 C 3 Z -0.000075 -0.000083 -0.000111 -0.000265 0.000121
|
|
37 C 3 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
38 C 3 Y 0.002733 -0.000805 0.000322 -0.000744 0.002125
|
|
39 C 3 Z -0.000772 -0.000143 -0.000662 0.000126 -0.000129
|
|
40 C 3 XX -0.000123 0.000075 -0.000146 -0.000278 0.000675
|
|
41 C 3 YY 0.000229 -0.000100 0.000057 0.000269 -0.000352
|
|
42 C 3 ZZ -0.000106 0.000026 0.000089 0.000009 -0.000322
|
|
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 0.000534 -0.000291 0.000048 0.000086 -0.000105
|
|
46 C 4 S -0.000125 0.000048 -0.500894 0.500806 -0.501090
|
|
47 C 4 S -0.000139 -0.000030 -0.002012 0.001872 -0.002170
|
|
48 C 4 S -0.003901 0.001395 0.001870 -0.001809 0.001149
|
|
49 C 4 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
50 C 4 Y -0.000039 -0.000066 -0.000233 0.000288 -0.000263
|
|
51 C 4 Z -0.000075 -0.000083 0.000111 -0.000265 0.000121
|
|
52 C 4 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
53 C 4 Y -0.002733 0.000805 0.000322 0.000744 -0.002125
|
|
54 C 4 Z -0.000772 -0.000143 0.000662 0.000126 -0.000129
|
|
55 C 4 XX -0.000123 0.000075 0.000146 -0.000278 0.000675
|
|
56 C 4 YY 0.000229 -0.000100 -0.000057 0.000269 -0.000352
|
|
57 C 4 ZZ -0.000106 0.000026 -0.000089 0.000009 -0.000322
|
|
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 -0.000534 0.000291 0.000048 -0.000086 0.000105
|
|
61 N 5 S 0.708600 0.708299 0.000000 -0.000035 0.000146
|
|
62 N 5 S 0.002528 0.001959 0.000000 0.000469 0.000790
|
|
63 N 5 S -0.008288 -0.005562 0.000000 -0.001781 -0.004122
|
|
64 N 5 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
65 N 5 Y 0.000000 0.000000 0.000141 0.000000 0.000000
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66 N 5 Z -0.001595 -0.001505 0.000000 -0.000063 -0.000013
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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 -0.001027 0.000000 0.000000
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69 N 5 Z 0.002576 0.001765 0.000000 0.001062 0.001646
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70 N 5 XX -0.000253 -0.000222 0.000000 0.000319 0.000430
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71 N 5 YY 0.000222 0.000190 0.000000 -0.000248 -0.000315
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72 N 5 ZZ 0.000031 0.000032 0.000000 -0.000071 -0.000115
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73 N 5 XY 0.000000 0.000000 0.000000 0.000000 0.000000
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77 N 6 S -0.002528 0.001959 0.000000 0.000469 -0.000790
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78 N 6 S 0.008288 -0.005562 0.000000 -0.001781 0.004122
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79 N 6 X 0.000000 0.000000 0.000000 0.000000 0.000000
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80 N 6 Y 0.000000 0.000000 0.000141 0.000000 0.000000
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81 N 6 Z -0.001595 0.001505 0.000000 0.000063 -0.000013
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82 N 6 X 0.000000 0.000000 0.000000 0.000000 0.000000
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83 N 6 Y 0.000000 0.000000 -0.001027 0.000000 0.000000
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84 N 6 Z 0.002576 -0.001765 0.000000 -0.001062 0.001646
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85 N 6 XX 0.000253 -0.000222 0.000000 0.000319 -0.000430
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86 N 6 YY -0.000222 0.000190 0.000000 -0.000248 0.000315
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87 N 6 ZZ -0.000031 0.000032 0.000000 -0.000071 0.000115
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88 N 6 XY 0.000000 0.000000 0.000000 0.000000 0.000000
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89 N 6 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
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90 N 6 YZ 0.000000 0.000000 -0.000074 0.000000 0.000000
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91 H 7 S -0.000016 -0.000132 -0.000292 -0.000116 -0.000088
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92 H 7 S 0.000668 0.000157 0.000362 0.000938 0.001086
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93 H 7 X 0.000000 0.000000 0.000000 0.000000 0.000000
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94 H 7 Y 0.000193 0.000097 0.000164 0.000191 0.000329
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95 H 7 Z -0.000068 -0.000057 -0.000005 0.000023 0.000163
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96 H 8 S -0.000016 -0.000132 0.000292 -0.000116 -0.000088
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97 H 8 S 0.000668 0.000157 -0.000362 0.000938 0.001086
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98 H 8 X 0.000000 0.000000 0.000000 0.000000 0.000000
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99 H 8 Y -0.000193 -0.000097 0.000164 -0.000191 -0.000329
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100 H 8 Z -0.000068 -0.000057 0.000005 0.000023 0.000163
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101 H 9 S 0.000016 -0.000132 -0.000292 -0.000116 0.000088
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102 H 9 S -0.000668 0.000157 0.000362 0.000938 -0.001086
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103 H 9 X 0.000000 0.000000 0.000000 0.000000 0.000000
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104 H 9 Y -0.000193 0.000097 0.000164 0.000191 -0.000329
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105 H 9 Z -0.000068 0.000057 0.000005 -0.000023 0.000163
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106 H 10 S 0.000016 -0.000132 0.000292 -0.000116 0.000088
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107 H 10 S -0.000668 0.000157 -0.000362 0.000938 -0.001086
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108 H 10 X 0.000000 0.000000 0.000000 0.000000 0.000000
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109 H 10 Y 0.000193 -0.000097 0.000164 -0.000191 0.000329
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110 H 10 Z -0.000068 0.000057 -0.000005 -0.000023 0.000163
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6 7 8 9 10
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-11.2859 -1.3085 -1.2205 -1.0541 -0.9025
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A A A A A
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1 C 1 S -0.501265 -0.009465 0.008761 -0.013225 0.006482
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2 C 1 S -0.002435 0.152558 -0.108789 0.219612 -0.142159
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3 C 1 S 0.005578 0.057863 -0.043445 0.127432 -0.104544
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4 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
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5 C 1 Y 0.000180 -0.077408 0.080728 -0.001722 -0.112951
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6 C 1 Z -0.000108 -0.004467 -0.071197 -0.054522 0.157720
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7 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
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8 C 1 Y 0.000199 -0.005553 0.001273 -0.012767 -0.028117
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9 C 1 Z -0.003107 -0.006986 -0.005523 -0.032958 0.039402
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10 C 1 XX 0.000514 -0.009562 0.006572 -0.008836 0.002588
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11 C 1 YY -0.000196 0.007234 -0.016791 -0.005825 0.013041
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12 C 1 ZZ -0.000318 0.002328 0.010219 0.014661 -0.015629
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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 0.000018 -0.008938 0.018137 -0.004824 -0.008013
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16 C 2 S 0.501265 -0.009465 0.008761 0.013225 0.006482
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17 C 2 S 0.002435 0.152558 -0.108789 -0.219612 -0.142159
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18 C 2 S -0.005578 0.057863 -0.043445 -0.127432 -0.104544
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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 0.000180 0.077408 -0.080728 -0.001722 0.112951
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21 C 2 Z 0.000108 -0.004467 -0.071197 0.054522 0.157720
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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 0.000199 0.005553 -0.001273 -0.012767 0.028117
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24 C 2 Z 0.003107 -0.006986 -0.005523 0.032958 0.039402
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25 C 2 XX -0.000514 -0.009562 0.006572 0.008836 0.002588
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26 C 2 YY 0.000196 0.007234 -0.016791 0.005825 0.013041
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27 C 2 ZZ 0.000318 0.002328 0.010219 -0.014661 -0.015629
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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 0.000018 0.008938 -0.018137 -0.004824 0.008013
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31 C 3 S 0.501265 -0.009465 -0.008761 -0.013225 0.006482
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32 C 3 S 0.002435 0.152558 0.108789 0.219612 -0.142159
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33 C 3 S -0.005578 0.057863 0.043445 0.127432 -0.104544
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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 -0.000180 -0.077408 -0.080728 -0.001722 -0.112951
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36 C 3 Z -0.000108 0.004467 -0.071197 0.054522 -0.157720
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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 -0.000199 -0.005553 -0.001273 -0.012767 -0.028117
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39 C 3 Z -0.003107 0.006986 -0.005523 0.032958 -0.039402
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40 C 3 XX -0.000514 -0.009562 -0.006572 -0.008836 0.002588
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41 C 3 YY 0.000196 0.007234 0.016791 -0.005825 0.013041
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42 C 3 ZZ 0.000318 0.002328 -0.010219 0.014661 -0.015629
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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 0.000018 0.008938 0.018137 0.004824 0.008013
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46 C 4 S -0.501265 -0.009465 -0.008761 0.013225 0.006482
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47 C 4 S -0.002435 0.152558 0.108789 -0.219612 -0.142159
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48 C 4 S 0.005578 0.057863 0.043445 -0.127432 -0.104544
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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 -0.000180 0.077408 0.080728 -0.001722 0.112951
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51 C 4 Z 0.000108 0.004467 -0.071197 -0.054522 -0.157720
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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 -0.000199 0.005553 0.001273 -0.012767 0.028117
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54 C 4 Z 0.003107 0.006986 -0.005523 -0.032958 -0.039402
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55 C 4 XX 0.000514 -0.009562 -0.006572 0.008836 0.002588
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56 C 4 YY -0.000196 0.007234 0.016791 0.005825 0.013041
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57 C 4 ZZ -0.000318 0.002328 -0.010219 -0.014661 -0.015629
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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 0.000018 -0.008938 -0.018137 0.004824 -0.008013
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61 N 5 S 0.000000 -0.009589 0.012126 0.000000 -0.001038
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62 N 5 S 0.000000 0.226901 -0.272264 0.000000 0.181903
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63 N 5 S 0.000000 0.199698 -0.260735 0.000000 0.183694
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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 -0.000173 0.000000 0.000000 0.133465 0.000000
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66 N 5 Z 0.000000 -0.084208 0.073729 0.000000 0.014401
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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 0.001918 0.000000 0.000000 0.059205 0.000000
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69 N 5 Z 0.000000 -0.031929 0.031775 0.000000 0.013492
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70 N 5 XX 0.000000 -0.010081 0.009805 0.000000 -0.001112
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71 N 5 YY 0.000000 0.006162 -0.008566 0.000000 0.005183
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72 N 5 ZZ 0.000000 0.003919 -0.001239 0.000000 -0.004071
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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 -0.000177 0.000000 0.000000 -0.018167 0.000000
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76 N 6 S 0.000000 -0.009589 -0.012126 0.000000 -0.001038
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77 N 6 S 0.000000 0.226901 0.272264 0.000000 0.181903
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78 N 6 S 0.000000 0.199698 0.260735 0.000000 0.183694
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79 N 6 X 0.000000 0.000000 0.000000 0.000000 0.000000
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80 N 6 Y 0.000173 0.000000 0.000000 0.133465 0.000000
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81 N 6 Z 0.000000 0.084208 0.073729 0.000000 -0.014401
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82 N 6 X 0.000000 0.000000 0.000000 0.000000 0.000000
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83 N 6 Y -0.001918 0.000000 0.000000 0.059205 0.000000
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84 N 6 Z 0.000000 0.031929 0.031775 0.000000 -0.013492
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85 N 6 XX 0.000000 -0.010081 -0.009805 0.000000 -0.001112
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86 N 6 YY 0.000000 0.006162 0.008566 0.000000 0.005183
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87 N 6 ZZ 0.000000 0.003919 0.001239 0.000000 -0.004071
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88 N 6 XY 0.000000 0.000000 0.000000 0.000000 0.000000
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89 N 6 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
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90 N 6 YZ -0.000177 0.000000 0.000000 0.018167 0.000000
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91 H 7 S 0.000285 0.030790 -0.030455 0.090746 -0.086620
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92 H 7 S -0.000040 -0.000575 0.000693 0.014838 -0.008114
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93 H 7 X 0.000000 0.000000 0.000000 0.000000 0.000000
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94 H 7 Y -0.000323 -0.006066 0.007351 -0.010419 0.007341
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95 H 7 Z -0.000042 -0.001925 -0.000376 -0.008086 0.008912
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96 H 8 S -0.000285 0.030790 -0.030455 -0.090746 -0.086620
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97 H 8 S 0.000040 -0.000575 0.000693 -0.014838 -0.008114
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98 H 8 X 0.000000 0.000000 0.000000 0.000000 0.000000
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99 H 8 Y -0.000323 0.006066 -0.007351 -0.010419 -0.007341
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100 H 8 Z 0.000042 -0.001925 -0.000376 0.008086 0.008912
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101 H 9 S -0.000285 0.030790 0.030455 0.090746 -0.086620
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102 H 9 S 0.000040 -0.000575 -0.000693 0.014838 -0.008114
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103 H 9 X 0.000000 0.000000 0.000000 0.000000 0.000000
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104 H 9 Y 0.000323 -0.006066 -0.007351 -0.010419 0.007341
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105 H 9 Z -0.000042 0.001925 -0.000376 0.008086 -0.008912
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106 H 10 S 0.000285 0.030790 0.030455 -0.090746 -0.086620
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107 H 10 S -0.000040 -0.000575 -0.000693 -0.014838 -0.008114
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108 H 10 X 0.000000 0.000000 0.000000 0.000000 0.000000
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109 H 10 Y 0.000323 0.006066 0.007351 -0.010419 -0.007341
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110 H 10 Z 0.000042 0.001925 -0.000376 -0.008086 -0.008912
|
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|
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11 12 13 14 15
|
|
-0.8878 -0.7263 -0.7020 -0.6765 -0.6089
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A A A A A
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1 C 1 S 0.008239 0.003446 0.001508 -0.003043 -0.003016
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2 C 1 S -0.171825 -0.005247 -0.009846 0.107522 -0.042645
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3 C 1 S -0.165892 -0.025911 -0.022788 0.099747 -0.043664
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4 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
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5 C 1 Y 0.024881 -0.152359 -0.140265 0.172127 0.197663
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6 C 1 Z -0.119359 -0.155665 0.235687 0.070556 0.175998
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7 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
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8 C 1 Y 0.024329 -0.049723 -0.040656 0.061169 0.087719
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9 C 1 Z 0.016312 -0.047553 0.060783 0.024726 0.056399
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10 C 1 XX 0.005694 -0.004059 -0.001785 0.003550 0.001067
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11 C 1 YY -0.007287 0.003915 0.008863 -0.002848 0.011413
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12 C 1 ZZ 0.001592 0.000144 -0.007078 -0.000702 -0.012480
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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 0.011579 0.006518 -0.010452 0.020797 0.003618
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16 C 2 S -0.008239 0.003446 -0.001508 -0.003043 0.003016
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17 C 2 S 0.171825 -0.005247 0.009846 0.107522 0.042645
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18 C 2 S 0.165892 -0.025911 0.022788 0.099747 0.043664
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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 0.024881 0.152359 -0.140265 -0.172127 0.197663
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21 C 2 Z 0.119359 -0.155665 -0.235687 0.070556 -0.175998
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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 0.024329 0.049723 -0.040656 -0.061169 0.087719
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24 C 2 Z -0.016312 -0.047553 -0.060783 0.024726 -0.056399
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25 C 2 XX -0.005694 -0.004059 0.001785 0.003550 -0.001067
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26 C 2 YY 0.007287 0.003915 -0.008863 -0.002848 -0.011413
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27 C 2 ZZ -0.001592 0.000144 0.007078 -0.000702 0.012480
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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 0.011579 -0.006518 -0.010452 -0.020797 0.003618
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31 C 3 S -0.008239 0.003446 0.001508 0.003043 -0.003016
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32 C 3 S 0.171825 -0.005247 -0.009846 -0.107522 -0.042645
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33 C 3 S 0.165892 -0.025911 -0.022788 -0.099747 -0.043664
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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 -0.024881 -0.152359 -0.140265 -0.172127 0.197663
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36 C 3 Z -0.119359 0.155665 -0.235687 0.070556 -0.175998
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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 -0.024329 -0.049723 -0.040656 -0.061169 0.087719
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39 C 3 Z 0.016312 0.047553 -0.060783 0.024726 -0.056399
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40 C 3 XX -0.005694 -0.004059 -0.001785 -0.003550 0.001067
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41 C 3 YY 0.007287 0.003915 0.008863 0.002848 0.011413
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42 C 3 ZZ -0.001592 0.000144 -0.007078 0.000702 -0.012480
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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 0.011579 -0.006518 0.010452 0.020797 -0.003618
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46 C 4 S 0.008239 0.003446 -0.001508 0.003043 0.003016
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47 C 4 S -0.171825 -0.005247 0.009846 -0.107522 0.042645
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48 C 4 S -0.165892 -0.025911 0.022788 -0.099747 0.043664
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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 -0.024881 0.152359 -0.140265 0.172127 0.197663
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51 C 4 Z 0.119359 0.155665 0.235687 0.070556 0.175998
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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 -0.024329 0.049723 -0.040656 0.061169 0.087719
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54 C 4 Z -0.016312 0.047553 0.060783 0.024726 0.056399
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55 C 4 XX 0.005694 -0.004059 0.001785 -0.003550 -0.001067
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56 C 4 YY -0.007287 0.003915 -0.008863 0.002848 -0.011413
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57 C 4 ZZ 0.001592 0.000144 0.007078 0.000702 0.012480
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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 0.011579 0.006518 0.010452 -0.020797 -0.003618
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61 N 5 S 0.000000 -0.000111 0.000000 0.000795 0.000000
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62 N 5 S 0.000000 -0.072870 0.000000 -0.084503 0.000000
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63 N 5 S 0.000000 -0.109993 0.000000 -0.094891 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 -0.235475 0.000000 0.283668 0.000000 -0.078756
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66 N 5 Z 0.000000 -0.169134 0.000000 0.061615 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 -0.102346 0.000000 0.130643 0.000000 -0.022097
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69 N 5 Z 0.000000 -0.094241 0.000000 0.022766 0.000000
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70 N 5 XX 0.000000 -0.004314 0.000000 -0.000784 0.000000
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71 N 5 YY 0.000000 -0.012742 0.000000 0.011246 0.000000
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72 N 5 ZZ 0.000000 0.017056 0.000000 -0.010462 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 0.000000 0.000000 0.000000 0.000000
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75 N 5 YZ 0.020092 0.000000 -0.018075 0.000000 0.015776
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76 N 6 S 0.000000 -0.000111 0.000000 -0.000795 0.000000
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77 N 6 S 0.000000 -0.072870 0.000000 0.084503 0.000000
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78 N 6 S 0.000000 -0.109993 0.000000 0.094891 0.000000
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79 N 6 X 0.000000 0.000000 0.000000 0.000000 0.000000
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80 N 6 Y 0.235475 0.000000 0.283668 0.000000 -0.078756
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81 N 6 Z 0.000000 0.169134 0.000000 0.061615 0.000000
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82 N 6 X 0.000000 0.000000 0.000000 0.000000 0.000000
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83 N 6 Y 0.102346 0.000000 0.130643 0.000000 -0.022097
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84 N 6 Z 0.000000 0.094241 0.000000 0.022766 0.000000
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85 N 6 XX 0.000000 -0.004314 0.000000 0.000784 0.000000
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86 N 6 YY 0.000000 -0.012742 0.000000 -0.011246 0.000000
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87 N 6 ZZ 0.000000 0.017056 0.000000 0.010462 0.000000
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88 N 6 XY 0.000000 0.000000 0.000000 0.000000 0.000000
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89 N 6 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
90 N 6 YZ 0.020092 0.000000 0.018075 0.000000 -0.015776
|
|
91 H 7 S -0.119083 -0.157352 -0.009263 0.217057 0.193856
|
|
92 H 7 S -0.030082 -0.036911 0.001317 0.059604 0.062557
|
|
93 H 7 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
94 H 7 Y 0.012864 0.012469 -0.000633 -0.013993 -0.012175
|
|
95 H 7 Z 0.005377 0.007323 0.004354 -0.011649 -0.004787
|
|
96 H 8 S 0.119083 -0.157352 0.009263 0.217057 -0.193856
|
|
97 H 8 S 0.030082 -0.036911 -0.001317 0.059604 -0.062557
|
|
98 H 8 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
99 H 8 Y 0.012864 -0.012469 -0.000633 0.013993 -0.012175
|
|
100 H 8 Z -0.005377 0.007323 -0.004354 -0.011649 0.004787
|
|
101 H 9 S 0.119083 -0.157352 -0.009263 -0.217057 0.193856
|
|
102 H 9 S 0.030082 -0.036911 0.001317 -0.059604 0.062557
|
|
103 H 9 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
104 H 9 Y -0.012864 0.012469 -0.000633 0.013993 -0.012175
|
|
105 H 9 Z 0.005377 -0.007323 -0.004354 -0.011649 0.004787
|
|
106 H 10 S -0.119083 -0.157352 0.009263 -0.217057 -0.193856
|
|
107 H 10 S -0.030082 -0.036911 -0.001317 -0.059604 -0.062557
|
|
108 H 10 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
109 H 10 Y -0.012864 -0.012469 -0.000633 -0.013993 -0.012175
|
|
110 H 10 Z -0.005377 -0.007323 0.004354 -0.011649 -0.004787
|
|
|
|
16 17 18 19 20
|
|
-0.5724 -0.5485 -0.4987 -0.4327 -0.4092
|
|
A A A A A
|
|
1 C 1 S 0.000000 -0.003938 -0.000039 0.000000 0.002867
|
|
2 C 1 S 0.000000 0.010728 -0.085910 0.000000 0.007684
|
|
3 C 1 S 0.000000 0.027344 -0.080031 0.000000 -0.048024
|
|
4 C 1 X 0.207565 0.000000 0.000000 -0.154071 0.000000
|
|
5 C 1 Y 0.000000 0.229002 0.072020 0.000000 -0.031729
|
|
6 C 1 Z 0.000000 -0.006305 -0.011280 0.000000 0.208791
|
|
7 C 1 X 0.117569 0.000000 0.000000 -0.125481 0.000000
|
|
8 C 1 Y 0.000000 0.092723 -0.041781 0.000000 0.020621
|
|
9 C 1 Z 0.000000 -0.005522 0.040165 0.000000 0.067344
|
|
10 C 1 XX 0.000000 0.002898 0.001381 0.000000 -0.001667
|
|
11 C 1 YY 0.000000 0.004460 -0.022581 0.000000 0.025764
|
|
12 C 1 ZZ 0.000000 -0.007359 0.021200 0.000000 -0.024096
|
|
13 C 1 XY -0.018857 0.000000 0.000000 0.024248 0.000000
|
|
14 C 1 XZ -0.005817 0.000000 0.000000 -0.019374 0.000000
|
|
15 C 1 YZ 0.000000 0.034811 -0.008384 0.000000 0.010764
|
|
16 C 2 S 0.000000 0.003938 -0.000039 0.000000 0.002867
|
|
17 C 2 S 0.000000 -0.010728 -0.085910 0.000000 0.007684
|
|
18 C 2 S 0.000000 -0.027344 -0.080031 0.000000 -0.048024
|
|
19 C 2 X 0.207565 0.000000 0.000000 -0.154071 0.000000
|
|
20 C 2 Y 0.000000 0.229002 -0.072020 0.000000 0.031729
|
|
21 C 2 Z 0.000000 0.006305 -0.011280 0.000000 0.208791
|
|
22 C 2 X 0.117569 0.000000 0.000000 -0.125481 0.000000
|
|
23 C 2 Y 0.000000 0.092723 0.041781 0.000000 -0.020621
|
|
24 C 2 Z 0.000000 0.005522 0.040165 0.000000 0.067344
|
|
25 C 2 XX 0.000000 -0.002898 0.001381 0.000000 -0.001667
|
|
26 C 2 YY 0.000000 -0.004460 -0.022581 0.000000 0.025764
|
|
27 C 2 ZZ 0.000000 0.007359 0.021200 0.000000 -0.024096
|
|
28 C 2 XY 0.018857 0.000000 0.000000 -0.024248 0.000000
|
|
29 C 2 XZ -0.005817 0.000000 0.000000 -0.019374 0.000000
|
|
30 C 2 YZ 0.000000 0.034811 0.008384 0.000000 -0.010764
|
|
31 C 3 S 0.000000 0.003938 0.000039 0.000000 0.002867
|
|
32 C 3 S 0.000000 -0.010728 0.085910 0.000000 0.007684
|
|
33 C 3 S 0.000000 -0.027344 0.080031 0.000000 -0.048024
|
|
34 C 3 X 0.207565 0.000000 0.000000 0.154071 0.000000
|
|
35 C 3 Y 0.000000 -0.229002 -0.072020 0.000000 -0.031729
|
|
36 C 3 Z 0.000000 -0.006305 -0.011280 0.000000 -0.208791
|
|
37 C 3 X 0.117569 0.000000 0.000000 0.125481 0.000000
|
|
38 C 3 Y 0.000000 -0.092723 0.041781 0.000000 0.020621
|
|
39 C 3 Z 0.000000 -0.005522 0.040165 0.000000 -0.067344
|
|
40 C 3 XX 0.000000 -0.002898 -0.001381 0.000000 -0.001667
|
|
41 C 3 YY 0.000000 -0.004460 0.022581 0.000000 0.025764
|
|
42 C 3 ZZ 0.000000 0.007359 -0.021200 0.000000 -0.024096
|
|
43 C 3 XY -0.018857 0.000000 0.000000 -0.024248 0.000000
|
|
44 C 3 XZ 0.005817 0.000000 0.000000 -0.019374 0.000000
|
|
45 C 3 YZ 0.000000 0.034811 -0.008384 0.000000 -0.010764
|
|
46 C 4 S 0.000000 -0.003938 0.000039 0.000000 0.002867
|
|
47 C 4 S 0.000000 0.010728 0.085910 0.000000 0.007684
|
|
48 C 4 S 0.000000 0.027344 0.080031 0.000000 -0.048024
|
|
49 C 4 X 0.207565 0.000000 0.000000 0.154071 0.000000
|
|
50 C 4 Y 0.000000 -0.229002 0.072020 0.000000 0.031729
|
|
51 C 4 Z 0.000000 0.006305 -0.011280 0.000000 -0.208791
|
|
52 C 4 X 0.117569 0.000000 0.000000 0.125481 0.000000
|
|
53 C 4 Y 0.000000 -0.092723 -0.041781 0.000000 -0.020621
|
|
54 C 4 Z 0.000000 0.005522 0.040165 0.000000 -0.067344
|
|
55 C 4 XX 0.000000 0.002898 -0.001381 0.000000 -0.001667
|
|
56 C 4 YY 0.000000 0.004460 0.022581 0.000000 0.025764
|
|
57 C 4 ZZ 0.000000 -0.007359 -0.021200 0.000000 -0.024096
|
|
58 C 4 XY 0.018857 0.000000 0.000000 0.024248 0.000000
|
|
59 C 4 XZ 0.005817 0.000000 0.000000 -0.019374 0.000000
|
|
60 C 4 YZ 0.000000 0.034811 0.008384 0.000000 0.010764
|
|
61 N 5 S 0.000000 0.000000 0.005122 0.000000 -0.001462
|
|
62 N 5 S 0.000000 0.000000 0.133501 0.000000 -0.097572
|
|
63 N 5 S 0.000000 0.000000 0.144027 0.000000 -0.155031
|
|
64 N 5 X 0.241976 0.000000 0.000000 -0.335972 0.000000
|
|
65 N 5 Y 0.000000 -0.238098 0.000000 0.000000 0.000000
|
|
66 N 5 Z 0.000000 0.000000 0.390752 0.000000 -0.341291
|
|
67 N 5 X 0.157577 0.000000 0.000000 -0.251404 0.000000
|
|
68 N 5 Y 0.000000 -0.110125 0.000000 0.000000 0.000000
|
|
69 N 5 Z 0.000000 0.000000 0.294887 0.000000 -0.295050
|
|
70 N 5 XX 0.000000 0.000000 0.013134 0.000000 -0.012836
|
|
71 N 5 YY 0.000000 0.000000 0.002098 0.000000 0.006196
|
|
72 N 5 ZZ 0.000000 0.000000 -0.015231 0.000000 0.006641
|
|
73 N 5 XY 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
74 N 5 XZ -0.021025 0.000000 0.000000 0.022377 0.000000
|
|
75 N 5 YZ 0.000000 0.019644 0.000000 0.000000 0.000000
|
|
76 N 6 S 0.000000 0.000000 -0.005122 0.000000 -0.001462
|
|
77 N 6 S 0.000000 0.000000 -0.133501 0.000000 -0.097572
|
|
78 N 6 S 0.000000 0.000000 -0.144027 0.000000 -0.155031
|
|
79 N 6 X 0.241976 0.000000 0.000000 0.335972 0.000000
|
|
80 N 6 Y 0.000000 0.238098 0.000000 0.000000 0.000000
|
|
81 N 6 Z 0.000000 0.000000 0.390752 0.000000 0.341291
|
|
82 N 6 X 0.157577 0.000000 0.000000 0.251404 0.000000
|
|
83 N 6 Y 0.000000 0.110125 0.000000 0.000000 0.000000
|
|
84 N 6 Z 0.000000 0.000000 0.294887 0.000000 0.295050
|
|
85 N 6 XX 0.000000 0.000000 -0.013134 0.000000 -0.012836
|
|
86 N 6 YY 0.000000 0.000000 -0.002098 0.000000 0.006196
|
|
87 N 6 ZZ 0.000000 0.000000 0.015231 0.000000 0.006641
|
|
88 N 6 XY 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
89 N 6 XZ 0.021025 0.000000 0.000000 0.022377 0.000000
|
|
90 N 6 YZ 0.000000 0.019644 0.000000 0.000000 0.000000
|
|
91 H 7 S 0.000000 0.197427 -0.020329 0.000000 0.113804
|
|
92 H 7 S 0.000000 0.082749 0.009098 0.000000 0.056558
|
|
93 H 7 X 0.006804 0.000000 0.000000 -0.005149 0.000000
|
|
94 H 7 Y 0.000000 -0.007771 0.002230 0.000000 -0.006725
|
|
95 H 7 Z 0.000000 -0.008871 -0.002973 0.000000 0.003966
|
|
96 H 8 S 0.000000 -0.197427 -0.020329 0.000000 0.113804
|
|
97 H 8 S 0.000000 -0.082749 0.009098 0.000000 0.056558
|
|
98 H 8 X 0.006804 0.000000 0.000000 -0.005149 0.000000
|
|
99 H 8 Y 0.000000 -0.007771 -0.002230 0.000000 0.006725
|
|
100 H 8 Z 0.000000 0.008871 -0.002973 0.000000 0.003966
|
|
101 H 9 S 0.000000 -0.197427 0.020329 0.000000 0.113804
|
|
102 H 9 S 0.000000 -0.082749 -0.009098 0.000000 0.056558
|
|
103 H 9 X 0.006804 0.000000 0.000000 0.005149 0.000000
|
|
104 H 9 Y 0.000000 0.007771 -0.002230 0.000000 -0.006725
|
|
105 H 9 Z 0.000000 -0.008871 -0.002973 0.000000 -0.003966
|
|
106 H 10 S 0.000000 0.197427 0.020329 0.000000 0.113804
|
|
107 H 10 S 0.000000 0.082749 -0.009098 0.000000 0.056558
|
|
108 H 10 X 0.006804 0.000000 0.000000 0.005149 0.000000
|
|
109 H 10 Y 0.000000 0.007771 0.002230 0.000000 0.006725
|
|
110 H 10 Z 0.000000 0.008871 -0.002973 0.000000 -0.003966
|
|
|
|
21 22 23 24 25
|
|
-0.3578 0.0927 0.1217 0.1957 0.2089
|
|
A A A A A
|
|
1 C 1 S 0.000000 0.000000 0.000000 0.023261 0.015478
|
|
2 C 1 S 0.000000 0.000000 0.000000 -0.045986 -0.025183
|
|
3 C 1 S 0.000000 0.000000 0.000000 -0.764031 -0.805312
|
|
4 C 1 X -0.287445 -0.168752 0.286265 0.000000 0.000000
|
|
5 C 1 Y 0.000000 0.000000 0.000000 -0.090658 -0.128191
|
|
6 C 1 Z 0.000000 0.000000 0.000000 -0.083660 -0.063609
|
|
7 C 1 X -0.225275 -0.239055 0.506036 0.000000 0.000000
|
|
8 C 1 Y 0.000000 0.000000 0.000000 -0.339618 -0.494291
|
|
9 C 1 Z 0.000000 0.000000 0.000000 -0.266031 -0.371342
|
|
10 C 1 XX 0.000000 0.000000 0.000000 0.007476 0.007628
|
|
11 C 1 YY 0.000000 0.000000 0.000000 -0.003111 -0.007797
|
|
12 C 1 ZZ 0.000000 0.000000 0.000000 -0.004366 0.000169
|
|
13 C 1 XY 0.003740 -0.024826 -0.003829 0.000000 0.000000
|
|
14 C 1 XZ 0.018899 0.031572 0.024484 0.000000 0.000000
|
|
15 C 1 YZ 0.000000 0.000000 0.000000 -0.000540 -0.002905
|
|
16 C 2 S 0.000000 0.000000 0.000000 0.023261 -0.015478
|
|
17 C 2 S 0.000000 0.000000 0.000000 -0.045986 0.025183
|
|
18 C 2 S 0.000000 0.000000 0.000000 -0.764031 0.805312
|
|
19 C 2 X 0.287445 -0.168752 -0.286265 0.000000 0.000000
|
|
20 C 2 Y 0.000000 0.000000 0.000000 0.090658 -0.128191
|
|
21 C 2 Z 0.000000 0.000000 0.000000 -0.083660 0.063609
|
|
22 C 2 X 0.225275 -0.239055 -0.506036 0.000000 0.000000
|
|
23 C 2 Y 0.000000 0.000000 0.000000 0.339618 -0.494291
|
|
24 C 2 Z 0.000000 0.000000 0.000000 -0.266031 0.371342
|
|
25 C 2 XX 0.000000 0.000000 0.000000 0.007476 -0.007628
|
|
26 C 2 YY 0.000000 0.000000 0.000000 -0.003111 0.007797
|
|
27 C 2 ZZ 0.000000 0.000000 0.000000 -0.004366 -0.000169
|
|
28 C 2 XY 0.003740 0.024826 -0.003829 0.000000 0.000000
|
|
29 C 2 XZ -0.018899 0.031572 -0.024484 0.000000 0.000000
|
|
30 C 2 YZ 0.000000 0.000000 0.000000 0.000540 -0.002905
|
|
31 C 3 S 0.000000 0.000000 0.000000 0.023261 0.015478
|
|
32 C 3 S 0.000000 0.000000 0.000000 -0.045986 -0.025183
|
|
33 C 3 S 0.000000 0.000000 0.000000 -0.764031 -0.805312
|
|
34 C 3 X -0.287445 -0.168752 -0.286265 0.000000 0.000000
|
|
35 C 3 Y 0.000000 0.000000 0.000000 -0.090658 -0.128191
|
|
36 C 3 Z 0.000000 0.000000 0.000000 0.083660 0.063609
|
|
37 C 3 X -0.225275 -0.239055 -0.506036 0.000000 0.000000
|
|
38 C 3 Y 0.000000 0.000000 0.000000 -0.339618 -0.494291
|
|
39 C 3 Z 0.000000 0.000000 0.000000 0.266031 0.371342
|
|
40 C 3 XX 0.000000 0.000000 0.000000 0.007476 0.007628
|
|
41 C 3 YY 0.000000 0.000000 0.000000 -0.003111 -0.007797
|
|
42 C 3 ZZ 0.000000 0.000000 0.000000 -0.004366 0.000169
|
|
43 C 3 XY 0.003740 -0.024826 0.003829 0.000000 0.000000
|
|
44 C 3 XZ -0.018899 -0.031572 0.024484 0.000000 0.000000
|
|
45 C 3 YZ 0.000000 0.000000 0.000000 0.000540 0.002905
|
|
46 C 4 S 0.000000 0.000000 0.000000 0.023261 -0.015478
|
|
47 C 4 S 0.000000 0.000000 0.000000 -0.045986 0.025183
|
|
48 C 4 S 0.000000 0.000000 0.000000 -0.764031 0.805312
|
|
49 C 4 X 0.287445 -0.168752 0.286265 0.000000 0.000000
|
|
50 C 4 Y 0.000000 0.000000 0.000000 0.090658 -0.128191
|
|
51 C 4 Z 0.000000 0.000000 0.000000 0.083660 -0.063609
|
|
52 C 4 X 0.225275 -0.239055 0.506036 0.000000 0.000000
|
|
53 C 4 Y 0.000000 0.000000 0.000000 0.339618 -0.494291
|
|
54 C 4 Z 0.000000 0.000000 0.000000 0.266031 -0.371342
|
|
55 C 4 XX 0.000000 0.000000 0.000000 0.007476 -0.007628
|
|
56 C 4 YY 0.000000 0.000000 0.000000 -0.003111 0.007797
|
|
57 C 4 ZZ 0.000000 0.000000 0.000000 -0.004366 -0.000169
|
|
58 C 4 XY 0.003740 0.024826 0.003829 0.000000 0.000000
|
|
59 C 4 XZ 0.018899 -0.031572 -0.024484 0.000000 0.000000
|
|
60 C 4 YZ 0.000000 0.000000 0.000000 -0.000540 0.002905
|
|
61 N 5 S 0.000000 0.000000 0.000000 -0.000145 0.000000
|
|
62 N 5 S 0.000000 0.000000 0.000000 -0.002415 0.000000
|
|
63 N 5 S 0.000000 0.000000 0.000000 0.003010 0.000000
|
|
64 N 5 X 0.000000 0.332558 0.000000 0.000000 0.000000
|
|
65 N 5 Y 0.000000 0.000000 0.000000 0.000000 -0.006783
|
|
66 N 5 Z 0.000000 0.000000 0.000000 0.025247 0.000000
|
|
67 N 5 X 0.000000 0.467394 0.000000 0.000000 0.000000
|
|
68 N 5 Y 0.000000 0.000000 0.000000 0.000000 0.107219
|
|
69 N 5 Z 0.000000 0.000000 0.000000 0.130070 0.000000
|
|
70 N 5 XX 0.000000 0.000000 0.000000 0.004383 0.000000
|
|
71 N 5 YY 0.000000 0.000000 0.000000 -0.012056 0.000000
|
|
72 N 5 ZZ 0.000000 0.000000 0.000000 0.007673 0.000000
|
|
73 N 5 XY -0.023098 0.000000 0.030199 0.000000 0.000000
|
|
74 N 5 XZ 0.000000 -0.004686 0.000000 0.000000 0.000000
|
|
75 N 5 YZ 0.000000 0.000000 0.000000 0.000000 -0.005167
|
|
76 N 6 S 0.000000 0.000000 0.000000 -0.000145 0.000000
|
|
77 N 6 S 0.000000 0.000000 0.000000 -0.002415 0.000000
|
|
78 N 6 S 0.000000 0.000000 0.000000 0.003010 0.000000
|
|
79 N 6 X 0.000000 0.332558 0.000000 0.000000 0.000000
|
|
80 N 6 Y 0.000000 0.000000 0.000000 0.000000 -0.006783
|
|
81 N 6 Z 0.000000 0.000000 0.000000 -0.025247 0.000000
|
|
82 N 6 X 0.000000 0.467394 0.000000 0.000000 0.000000
|
|
83 N 6 Y 0.000000 0.000000 0.000000 0.000000 0.107219
|
|
84 N 6 Z 0.000000 0.000000 0.000000 -0.130070 0.000000
|
|
85 N 6 XX 0.000000 0.000000 0.000000 0.004383 0.000000
|
|
86 N 6 YY 0.000000 0.000000 0.000000 -0.012056 0.000000
|
|
87 N 6 ZZ 0.000000 0.000000 0.000000 0.007673 0.000000
|
|
88 N 6 XY -0.023098 0.000000 -0.030199 0.000000 0.000000
|
|
89 N 6 XZ 0.000000 0.004686 0.000000 0.000000 0.000000
|
|
90 N 6 YZ 0.000000 0.000000 0.000000 0.000000 0.005167
|
|
91 H 7 S 0.000000 0.000000 0.000000 0.010673 0.007619
|
|
92 H 7 S 0.000000 0.000000 0.000000 1.031437 1.172388
|
|
93 H 7 X -0.010133 -0.009526 0.015013 0.000000 0.000000
|
|
94 H 7 Y 0.000000 0.000000 0.000000 -0.009907 -0.015727
|
|
95 H 7 Z 0.000000 0.000000 0.000000 -0.008184 -0.007796
|
|
96 H 8 S 0.000000 0.000000 0.000000 0.010673 -0.007619
|
|
97 H 8 S 0.000000 0.000000 0.000000 1.031437 -1.172388
|
|
98 H 8 X 0.010133 -0.009526 -0.015013 0.000000 0.000000
|
|
99 H 8 Y 0.000000 0.000000 0.000000 0.009907 -0.015727
|
|
100 H 8 Z 0.000000 0.000000 0.000000 -0.008184 0.007796
|
|
101 H 9 S 0.000000 0.000000 0.000000 0.010673 0.007619
|
|
102 H 9 S 0.000000 0.000000 0.000000 1.031437 1.172388
|
|
103 H 9 X -0.010133 -0.009526 -0.015013 0.000000 0.000000
|
|
104 H 9 Y 0.000000 0.000000 0.000000 -0.009907 -0.015727
|
|
105 H 9 Z 0.000000 0.000000 0.000000 0.008184 0.007796
|
|
106 H 10 S 0.000000 0.000000 0.000000 0.010673 -0.007619
|
|
107 H 10 S 0.000000 0.000000 0.000000 1.031437 -1.172388
|
|
108 H 10 X 0.010133 -0.009526 0.015013 0.000000 0.000000
|
|
109 H 10 Y 0.000000 0.000000 0.000000 0.009907 -0.015727
|
|
110 H 10 Z 0.000000 0.000000 0.000000 0.008184 -0.007796
|
|
|
|
26 27 28 29 30
|
|
0.2424 0.2472 0.3307 0.3321 0.4341
|
|
A A A A A
|
|
1 C 1 S 0.015262 -0.007421 0.000000 0.028023 -0.018719
|
|
2 C 1 S -0.063494 0.081420 0.000000 0.004627 0.015666
|
|
3 C 1 S -0.423646 0.526305 0.000000 -0.838359 1.339628
|
|
4 C 1 X 0.000000 0.000000 -0.233273 0.000000 0.000000
|
|
5 C 1 Y -0.086971 0.085466 0.000000 0.067663 -0.055323
|
|
6 C 1 Z -0.053991 0.022193 0.000000 -0.042942 -0.034723
|
|
7 C 1 X 0.000000 0.000000 -0.653943 0.000000 0.000000
|
|
8 C 1 Y -0.833251 1.056554 0.000000 0.558234 -0.757939
|
|
9 C 1 Z -0.444240 0.250673 0.000000 -0.482045 0.842347
|
|
10 C 1 XX -0.007669 0.008352 0.000000 -0.005214 -0.015045
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11 C 1 YY 0.003506 0.008264 0.000000 0.003598 0.008549
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12 C 1 ZZ 0.004163 -0.016615 0.000000 0.001615 0.006496
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13 C 1 XY 0.000000 0.000000 -0.020020 0.000000 0.000000
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14 C 1 XZ 0.000000 0.000000 -0.007084 0.000000 0.000000
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15 C 1 YZ -0.015373 0.016303 0.000000 -0.012111 0.022173
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16 C 2 S 0.015262 0.007421 0.000000 0.028023 0.018719
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17 C 2 S -0.063494 -0.081420 0.000000 0.004627 -0.015666
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18 C 2 S -0.423646 -0.526305 0.000000 -0.838359 -1.339628
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19 C 2 X 0.000000 0.000000 -0.233273 0.000000 0.000000
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20 C 2 Y 0.086971 0.085466 0.000000 -0.067663 -0.055323
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21 C 2 Z -0.053991 -0.022193 0.000000 -0.042942 0.034723
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22 C 2 X 0.000000 0.000000 -0.653943 0.000000 0.000000
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23 C 2 Y 0.833251 1.056554 0.000000 -0.558234 -0.757939
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24 C 2 Z -0.444240 -0.250673 0.000000 -0.482045 -0.842347
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25 C 2 XX -0.007669 -0.008352 0.000000 -0.005214 0.015045
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26 C 2 YY 0.003506 -0.008264 0.000000 0.003598 -0.008549
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27 C 2 ZZ 0.004163 0.016615 0.000000 0.001615 -0.006496
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28 C 2 XY 0.000000 0.000000 0.020020 0.000000 0.000000
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29 C 2 XZ 0.000000 0.000000 -0.007084 0.000000 0.000000
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30 C 2 YZ 0.015373 0.016303 0.000000 0.012111 0.022173
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31 C 3 S -0.015262 0.007421 0.000000 0.028023 -0.018719
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32 C 3 S 0.063494 -0.081420 0.000000 0.004627 0.015666
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33 C 3 S 0.423646 -0.526305 0.000000 -0.838359 1.339628
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34 C 3 X 0.000000 0.000000 0.233273 0.000000 0.000000
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35 C 3 Y 0.086971 -0.085466 0.000000 0.067663 -0.055323
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36 C 3 Z -0.053991 0.022193 0.000000 0.042942 0.034723
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37 C 3 X 0.000000 0.000000 0.653943 0.000000 0.000000
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38 C 3 Y 0.833251 -1.056554 0.000000 0.558234 -0.757939
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39 C 3 Z -0.444240 0.250673 0.000000 0.482045 -0.842347
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40 C 3 XX 0.007669 -0.008352 0.000000 -0.005214 -0.015045
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41 C 3 YY -0.003506 -0.008264 0.000000 0.003598 0.008549
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42 C 3 ZZ -0.004163 0.016615 0.000000 0.001615 0.006496
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43 C 3 XY 0.000000 0.000000 0.020020 0.000000 0.000000
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44 C 3 XZ 0.000000 0.000000 -0.007084 0.000000 0.000000
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45 C 3 YZ -0.015373 0.016303 0.000000 0.012111 -0.022173
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46 C 4 S -0.015262 -0.007421 0.000000 0.028023 0.018719
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47 C 4 S 0.063494 0.081420 0.000000 0.004627 -0.015666
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48 C 4 S 0.423646 0.526305 0.000000 -0.838359 -1.339628
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49 C 4 X 0.000000 0.000000 0.233273 0.000000 0.000000
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50 C 4 Y -0.086971 -0.085466 0.000000 -0.067663 -0.055323
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51 C 4 Z -0.053991 -0.022193 0.000000 0.042942 -0.034723
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52 C 4 X 0.000000 0.000000 0.653943 0.000000 0.000000
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53 C 4 Y -0.833251 -1.056554 0.000000 -0.558234 -0.757939
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54 C 4 Z -0.444240 -0.250673 0.000000 0.482045 0.842347
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55 C 4 XX 0.007669 0.008352 0.000000 -0.005214 0.015045
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56 C 4 YY -0.003506 0.008264 0.000000 0.003598 -0.008549
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57 C 4 ZZ -0.004163 -0.016615 0.000000 0.001615 -0.006496
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58 C 4 XY 0.000000 0.000000 -0.020020 0.000000 0.000000
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59 C 4 XZ 0.000000 0.000000 -0.007084 0.000000 0.000000
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60 C 4 YZ 0.015373 0.016303 0.000000 -0.012111 -0.022173
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61 N 5 S 0.025342 0.000000 0.000000 -0.056617 0.000000
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62 N 5 S 0.054478 0.000000 0.000000 0.088197 0.000000
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63 N 5 S -0.481209 0.000000 0.000000 1.740100 0.000000
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64 N 5 X 0.000000 0.000000 0.275651 0.000000 0.000000
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65 N 5 Y 0.000000 -0.046904 0.000000 0.000000 -0.234805
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66 N 5 Z -0.059996 0.000000 0.000000 -0.102311 0.000000
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67 N 5 X 0.000000 0.000000 0.550137 0.000000 0.000000
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68 N 5 Y 0.000000 0.101089 0.000000 0.000000 -1.187038
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69 N 5 Z 0.175687 0.000000 0.000000 -0.494455 0.000000
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70 N 5 XX 0.006163 0.000000 0.000000 -0.017634 0.000000
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71 N 5 YY -0.012495 0.000000 0.000000 0.012253 0.000000
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72 N 5 ZZ 0.006332 0.000000 0.000000 0.005381 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 0.000000 -0.001540 0.000000 0.000000
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75 N 5 YZ 0.000000 -0.012034 0.000000 0.000000 0.028473
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76 N 6 S -0.025342 0.000000 0.000000 -0.056617 0.000000
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77 N 6 S -0.054478 0.000000 0.000000 0.088197 0.000000
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78 N 6 S 0.481209 0.000000 0.000000 1.740100 0.000000
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79 N 6 X 0.000000 0.000000 -0.275651 0.000000 0.000000
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80 N 6 Y 0.000000 0.046904 0.000000 0.000000 -0.234805
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81 N 6 Z -0.059996 0.000000 0.000000 0.102311 0.000000
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82 N 6 X 0.000000 0.000000 -0.550137 0.000000 0.000000
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83 N 6 Y 0.000000 -0.101089 0.000000 0.000000 -1.187038
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84 N 6 Z 0.175687 0.000000 0.000000 0.494455 0.000000
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85 N 6 XX -0.006163 0.000000 0.000000 -0.017634 0.000000
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86 N 6 YY 0.012495 0.000000 0.000000 0.012253 0.000000
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87 N 6 ZZ -0.006332 0.000000 0.000000 0.005381 0.000000
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88 N 6 XY 0.000000 0.000000 0.000000 0.000000 0.000000
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89 N 6 XZ 0.000000 0.000000 -0.001540 0.000000 0.000000
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90 N 6 YZ 0.000000 -0.012034 0.000000 0.000000 -0.028473
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91 H 7 S 0.024104 -0.011496 0.000000 -0.012245 0.090824
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92 H 7 S 1.380630 -1.431711 0.000000 0.021199 -0.038641
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93 H 7 X 0.000000 0.000000 -0.022243 0.000000 0.000000
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94 H 7 Y -0.010341 0.011842 0.000000 0.002787 0.008531
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95 H 7 Z -0.005001 0.009047 0.000000 -0.016853 0.021246
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96 H 8 S 0.024104 0.011496 0.000000 -0.012245 -0.090824
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97 H 8 S 1.380630 1.431711 0.000000 0.021199 0.038641
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98 H 8 X 0.000000 0.000000 -0.022243 0.000000 0.000000
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99 H 8 Y 0.010341 0.011842 0.000000 -0.002787 0.008531
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100 H 8 Z -0.005001 -0.009047 0.000000 -0.016853 -0.021246
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101 H 9 S -0.024104 0.011496 0.000000 -0.012245 0.090824
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102 H 9 S -1.380630 1.431711 0.000000 0.021199 -0.038641
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103 H 9 X 0.000000 0.000000 0.022243 0.000000 0.000000
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104 H 9 Y 0.010341 -0.011842 0.000000 0.002787 0.008531
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105 H 9 Z -0.005001 0.009047 0.000000 0.016853 -0.021246
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106 H 10 S -0.024104 -0.011496 0.000000 -0.012245 -0.090824
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107 H 10 S -1.380630 -1.431711 0.000000 0.021199 0.038641
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108 H 10 X 0.000000 0.000000 0.022243 0.000000 0.000000
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109 H 10 Y -0.010341 -0.011842 0.000000 -0.002787 0.008531
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110 H 10 Z -0.005001 -0.009047 0.000000 0.016853 0.021246
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|
|
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31 32 33 34 35
|
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0.4591 0.4637 0.5786 0.6078 0.6327
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A A A A A
|
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1 C 1 S 0.012508 -0.036902 0.103051 0.036281 0.111740
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2 C 1 S -0.025050 0.075032 0.052268 -0.080248 0.207208
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3 C 1 S 0.130351 2.218391 -3.336071 -1.172338 -0.309626
|
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4 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
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5 C 1 Y 0.055297 -0.102402 -0.110386 0.032061 -0.038807
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6 C 1 Z -0.079220 -0.104694 0.245469 0.102083 -0.214423
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7 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
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8 C 1 Y 1.225011 -0.078480 1.306894 2.056381 0.087359
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9 C 1 Z -1.239157 -2.505062 1.941568 -1.311053 0.147020
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10 C 1 XX -0.010780 0.001201 0.000112 -0.039391 -0.122415
|
|
11 C 1 YY -0.010330 -0.001823 -0.037775 -0.015729 0.082450
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12 C 1 ZZ 0.021110 0.000622 0.037663 0.055119 0.039964
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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 0.023999 0.015388 0.021360 0.033273 0.121561
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16 C 2 S 0.012508 0.036902 0.103051 -0.036281 0.111740
|
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17 C 2 S -0.025050 -0.075032 0.052268 0.080248 0.207208
|
|
18 C 2 S 0.130351 -2.218391 -3.336071 1.172338 -0.309626
|
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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 -0.055297 -0.102402 0.110386 0.032061 0.038807
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21 C 2 Z -0.079220 0.104694 0.245469 -0.102083 -0.214423
|
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22 C 2 X 0.000000 0.000000 0.000000 0.000000 0.000000
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23 C 2 Y -1.225011 -0.078480 -1.306894 2.056381 -0.087359
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24 C 2 Z -1.239157 2.505062 1.941568 1.311053 0.147020
|
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25 C 2 XX -0.010780 -0.001201 0.000112 0.039391 -0.122415
|
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26 C 2 YY -0.010330 0.001823 -0.037775 0.015729 0.082450
|
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27 C 2 ZZ 0.021110 -0.000622 0.037663 -0.055119 0.039964
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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 -0.023999 0.015388 -0.021360 0.033273 -0.121561
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31 C 3 S -0.012508 0.036902 -0.103051 -0.036281 0.111740
|
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32 C 3 S 0.025050 -0.075032 -0.052268 0.080248 0.207208
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|
33 C 3 S -0.130351 -2.218391 3.336071 1.172338 -0.309626
|
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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 -0.055297 0.102402 0.110386 -0.032061 -0.038807
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36 C 3 Z -0.079220 -0.104694 0.245469 0.102083 0.214423
|
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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 -1.225011 0.078480 -1.306894 -2.056381 0.087359
|
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39 C 3 Z -1.239157 -2.505062 1.941568 -1.311053 -0.147020
|
|
40 C 3 XX 0.010780 -0.001201 -0.000112 0.039391 -0.122415
|
|
41 C 3 YY 0.010330 0.001823 0.037775 0.015729 0.082450
|
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42 C 3 ZZ -0.021110 -0.000622 -0.037663 -0.055119 0.039964
|
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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 0.023999 0.015388 0.021360 0.033273 -0.121561
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46 C 4 S -0.012508 -0.036902 -0.103051 0.036281 0.111740
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47 C 4 S 0.025050 0.075032 -0.052268 -0.080248 0.207208
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48 C 4 S -0.130351 2.218391 3.336071 -1.172338 -0.309626
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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 0.055297 0.102402 -0.110386 -0.032061 0.038807
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51 C 4 Z -0.079220 0.104694 0.245469 -0.102083 0.214423
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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 1.225011 0.078480 1.306894 -2.056381 -0.087359
|
|
54 C 4 Z -1.239157 2.505062 1.941568 1.311053 -0.147020
|
|
55 C 4 XX 0.010780 0.001201 -0.000112 -0.039391 -0.122415
|
|
56 C 4 YY 0.010330 -0.001823 0.037775 -0.015729 0.082450
|
|
57 C 4 ZZ -0.021110 0.000622 -0.037663 0.055119 0.039964
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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 -0.023999 0.015388 -0.021360 0.033273 0.121561
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61 N 5 S -0.069970 0.000000 -0.044057 0.000000 -0.009656
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62 N 5 S 0.067407 0.000000 -0.029010 0.000000 0.036473
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63 N 5 S 2.519432 0.000000 1.507988 0.000000 0.406124
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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 -0.027078 0.000000 0.261636 0.000000
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66 N 5 Z 0.037241 0.000000 -0.082114 0.000000 0.085755
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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 0.448069 0.000000 1.776876 0.000000
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69 N 5 Z -0.400670 0.000000 -1.000782 0.000000 -0.214086
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70 N 5 XX -0.020084 0.000000 -0.055241 0.000000 -0.032921
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71 N 5 YY 0.008257 0.000000 0.052063 0.000000 -0.004744
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72 N 5 ZZ 0.011826 0.000000 0.003178 0.000000 0.037665
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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 -0.050196 0.000000 -0.025612 0.000000
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76 N 6 S 0.069970 0.000000 0.044057 0.000000 -0.009656
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77 N 6 S -0.067407 0.000000 0.029010 0.000000 0.036473
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78 N 6 S -2.519432 0.000000 -1.507988 0.000000 0.406124
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79 N 6 X 0.000000 0.000000 0.000000 0.000000 0.000000
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80 N 6 Y 0.000000 0.027078 0.000000 -0.261636 0.000000
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81 N 6 Z 0.037241 0.000000 -0.082114 0.000000 -0.085755
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82 N 6 X 0.000000 0.000000 0.000000 0.000000 0.000000
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83 N 6 Y 0.000000 -0.448069 0.000000 -1.776876 0.000000
|
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84 N 6 Z -0.400670 0.000000 -1.000782 0.000000 0.214086
|
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85 N 6 XX 0.020084 0.000000 0.055241 0.000000 -0.032921
|
|
86 N 6 YY -0.008257 0.000000 -0.052063 0.000000 -0.004744
|
|
87 N 6 ZZ -0.011826 0.000000 -0.003178 0.000000 0.037665
|
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88 N 6 XY 0.000000 0.000000 0.000000 0.000000 0.000000
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89 N 6 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
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90 N 6 YZ 0.000000 -0.050196 0.000000 -0.025612 0.000000
|
|
91 H 7 S 0.120384 0.004735 0.069416 0.187213 0.384319
|
|
92 H 7 S -0.047114 0.797654 -0.739814 -0.337743 -0.263724
|
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93 H 7 X 0.000000 0.000000 0.000000 0.000000 0.000000
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94 H 7 Y 0.012177 -0.001397 -0.011516 0.014266 0.073894
|
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95 H 7 Z 0.004158 0.004198 0.032230 0.035257 0.055826
|
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96 H 8 S 0.120384 -0.004735 0.069416 -0.187213 0.384319
|
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97 H 8 S -0.047114 -0.797654 -0.739814 0.337743 -0.263724
|
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98 H 8 X 0.000000 0.000000 0.000000 0.000000 0.000000
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99 H 8 Y -0.012177 -0.001397 0.011516 0.014266 -0.073894
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100 H 8 Z 0.004158 -0.004198 0.032230 -0.035257 0.055826
|
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101 H 9 S -0.120384 -0.004735 -0.069416 -0.187213 0.384319
|
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102 H 9 S 0.047114 -0.797654 0.739814 0.337743 -0.263724
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103 H 9 X 0.000000 0.000000 0.000000 0.000000 0.000000
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104 H 9 Y -0.012177 0.001397 0.011516 -0.014266 0.073894
|
|
105 H 9 Z 0.004158 0.004198 0.032230 0.035257 -0.055826
|
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106 H 10 S -0.120384 0.004735 -0.069416 0.187213 0.384319
|
|
107 H 10 S 0.047114 0.797654 0.739814 -0.337743 -0.263724
|
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108 H 10 X 0.000000 0.000000 0.000000 0.000000 0.000000
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109 H 10 Y 0.012177 0.001397 -0.011516 -0.014266 -0.073894
|
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110 H 10 Z 0.004158 -0.004198 0.032230 -0.035257 -0.055826
|
|
|
|
36 37 38 39 40
|
|
0.6408 0.6551 0.7007 0.7031 0.7097
|
|
A A A A A
|
|
1 C 1 S -0.072175 0.000000 -0.157549 0.000000 0.189841
|
|
2 C 1 S -0.165092 0.000000 -0.263183 0.000000 0.467706
|
|
3 C 1 S 0.450571 0.000000 0.683360 0.000000 -0.337565
|
|
4 C 1 X 0.000000 0.487553 0.000000 -0.475778 0.000000
|
|
5 C 1 Y 0.277503 0.000000 -0.013310 0.000000 -0.110899
|
|
6 C 1 Z -0.178228 0.000000 0.324289 0.000000 -0.143320
|
|
7 C 1 X 0.000000 -0.440713 0.000000 0.505470 0.000000
|
|
8 C 1 Y -0.365498 0.000000 -0.349582 0.000000 0.108479
|
|
9 C 1 Z 0.460368 0.000000 -0.179924 0.000000 0.403770
|
|
10 C 1 XX 0.000084 0.000000 0.127001 0.000000 -0.001913
|
|
11 C 1 YY -0.034178 0.000000 -0.062432 0.000000 -0.088785
|
|
12 C 1 ZZ 0.034094 0.000000 -0.064570 0.000000 0.090698
|
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13 C 1 XY 0.000000 -0.006668 0.000000 0.055980 0.000000
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14 C 1 XZ 0.000000 -0.058499 0.000000 0.074487 0.000000
|
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15 C 1 YZ -0.129921 0.000000 -0.030553 0.000000 -0.068421
|
|
16 C 2 S 0.072175 0.000000 0.157549 0.000000 0.189841
|
|
17 C 2 S 0.165092 0.000000 0.263183 0.000000 0.467706
|
|
18 C 2 S -0.450571 0.000000 -0.683360 0.000000 -0.337565
|
|
19 C 2 X 0.000000 0.487553 0.000000 0.475778 0.000000
|
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20 C 2 Y 0.277503 0.000000 -0.013310 0.000000 0.110899
|
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21 C 2 Z 0.178228 0.000000 -0.324289 0.000000 -0.143320
|
|
22 C 2 X 0.000000 -0.440713 0.000000 -0.505470 0.000000
|
|
23 C 2 Y -0.365498 0.000000 -0.349582 0.000000 -0.108479
|
|
24 C 2 Z -0.460368 0.000000 0.179924 0.000000 0.403770
|
|
25 C 2 XX -0.000084 0.000000 -0.127001 0.000000 -0.001913
|
|
26 C 2 YY 0.034178 0.000000 0.062432 0.000000 -0.088785
|
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27 C 2 ZZ -0.034094 0.000000 0.064570 0.000000 0.090698
|
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28 C 2 XY 0.000000 0.006668 0.000000 0.055980 0.000000
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29 C 2 XZ 0.000000 -0.058499 0.000000 -0.074487 0.000000
|
|
30 C 2 YZ -0.129921 0.000000 -0.030553 0.000000 0.068421
|
|
31 C 3 S -0.072175 0.000000 -0.157549 0.000000 0.189841
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46 C 4 S 0.072175 0.000000 0.157549 0.000000 0.189841
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92 H 7 S 0.277689 0.000000 0.245969 0.000000 0.260351
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41 42 43 44 45
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0.7499 0.7717 0.7784 0.8018 0.8582
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A A A A A
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12 C 1 ZZ 0.000000 0.061135 -0.159481 0.000000 0.073454
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13 C 1 XY -0.030464 0.000000 0.000000 -0.033443 0.000000
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14 C 1 XZ 0.047747 0.000000 0.000000 0.050512 0.000000
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18 C 2 S 0.000000 -0.560239 -0.989433 0.000000 -0.797497
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19 C 2 X 0.514649 0.000000 0.000000 -0.523515 0.000000
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20 C 2 Y 0.000000 0.260548 -0.086874 0.000000 0.461629
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21 C 2 Z 0.000000 0.230832 -0.254060 0.000000 -0.107406
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22 C 2 X -0.831369 0.000000 0.000000 0.929347 0.000000
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23 C 2 Y 0.000000 -0.400918 0.035252 0.000000 -1.103940
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24 C 2 Z 0.000000 -0.466905 1.539476 0.000000 1.512266
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27 C 2 ZZ 0.000000 0.061135 -0.159481 0.000000 -0.073454
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28 C 2 XY 0.030464 0.000000 0.000000 -0.033443 0.000000
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29 C 2 XZ 0.047747 0.000000 0.000000 -0.050512 0.000000
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30 C 2 YZ 0.000000 -0.146901 -0.059995 0.000000 -0.055623
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31 C 3 S 0.000000 0.045078 0.052573 0.000000 0.016892
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32 C 3 S 0.000000 0.168929 0.213194 0.000000 -0.003385
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33 C 3 S 0.000000 -0.560239 0.989433 0.000000 -0.797497
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34 C 3 X -0.514649 0.000000 0.000000 -0.523515 0.000000
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35 C 3 Y 0.000000 -0.260548 -0.086874 0.000000 -0.461629
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36 C 3 Z 0.000000 -0.230832 -0.254060 0.000000 0.107406
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37 C 3 X 0.831369 0.000000 0.000000 0.929347 0.000000
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38 C 3 Y 0.000000 0.400918 0.035252 0.000000 1.103940
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39 C 3 Z 0.000000 0.466905 1.539476 0.000000 -1.512266
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40 C 3 XX 0.000000 0.064053 0.048963 0.000000 -0.004168
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41 C 3 YY 0.000000 -0.125188 -0.208444 0.000000 0.077622
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42 C 3 ZZ 0.000000 0.061135 0.159481 0.000000 -0.073454
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43 C 3 XY 0.030464 0.000000 0.000000 0.033443 0.000000
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44 C 3 XZ 0.047747 0.000000 0.000000 0.050512 0.000000
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45 C 3 YZ 0.000000 -0.146901 0.059995 0.000000 -0.055623
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46 C 4 S 0.000000 0.045078 0.052573 0.000000 -0.016892
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47 C 4 S 0.000000 0.168929 0.213194 0.000000 0.003385
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48 C 4 S 0.000000 -0.560239 0.989433 0.000000 0.797497
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49 C 4 X -0.514649 0.000000 0.000000 0.523515 0.000000
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50 C 4 Y 0.000000 0.260548 0.086874 0.000000 -0.461629
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51 C 4 Z 0.000000 -0.230832 -0.254060 0.000000 -0.107406
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52 C 4 X 0.831369 0.000000 0.000000 -0.929347 0.000000
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53 C 4 Y 0.000000 -0.400918 -0.035252 0.000000 1.103940
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54 C 4 Z 0.000000 0.466905 1.539476 0.000000 1.512266
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55 C 4 XX 0.000000 0.064053 0.048963 0.000000 0.004168
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56 C 4 YY 0.000000 -0.125188 -0.208444 0.000000 -0.077622
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57 C 4 ZZ 0.000000 0.061135 0.159481 0.000000 0.073454
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58 C 4 XY -0.030464 0.000000 0.000000 0.033443 0.000000
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59 C 4 XZ 0.047747 0.000000 0.000000 -0.050512 0.000000
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60 C 4 YZ 0.000000 0.146901 -0.059995 0.000000 -0.055623
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61 N 5 S 0.000000 -0.069797 0.020861 0.000000 0.000000
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62 N 5 S 0.000000 -0.197573 0.086503 0.000000 0.000000
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63 N 5 S 0.000000 1.130343 -0.580218 0.000000 0.000000
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64 N 5 X 0.078022 0.000000 0.000000 0.000000 0.000000
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65 N 5 Y 0.000000 0.000000 0.000000 0.000000 0.085948
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67 N 5 X 0.156376 0.000000 0.000000 0.000000 0.000000
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68 N 5 Y 0.000000 0.000000 0.000000 0.000000 0.463243
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78 N 6 S 0.000000 1.130343 0.580218 0.000000 0.000000
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83 N 6 Y 0.000000 0.000000 0.000000 0.000000 -0.463243
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92 H 7 S 0.000000 0.004471 -0.820742 0.000000 1.201239
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93 H 7 X 0.017624 0.000000 0.000000 -0.004539 0.000000
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94 H 7 Y 0.000000 -0.003748 0.099143 0.000000 -0.107076
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95 H 7 Z 0.000000 0.008432 0.029770 0.000000 -0.089092
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96 H 8 S 0.000000 -0.001081 0.241346 0.000000 0.190071
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97 H 8 S 0.000000 0.004471 -0.820742 0.000000 -1.201239
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98 H 8 X 0.017624 0.000000 0.000000 0.004539 0.000000
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99 H 8 Y 0.000000 0.003748 -0.099143 0.000000 -0.107076
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100 H 8 Z 0.000000 0.008432 0.029770 0.000000 0.089092
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101 H 9 S 0.000000 -0.001081 -0.241346 0.000000 0.190071
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102 H 9 S 0.000000 0.004471 0.820742 0.000000 -1.201239
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103 H 9 X -0.017624 0.000000 0.000000 0.004539 0.000000
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104 H 9 Y 0.000000 -0.003748 -0.099143 0.000000 0.107076
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105 H 9 Z 0.000000 -0.008432 0.029770 0.000000 -0.089092
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106 H 10 S 0.000000 -0.001081 -0.241346 0.000000 -0.190071
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107 H 10 S 0.000000 0.004471 0.820742 0.000000 1.201239
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|
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46 47 48 49 50
|
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0.9112 0.9382 0.9539 0.9782 1.0722
|
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A A A A A
|
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1 C 1 S -0.229009 -0.024525 0.044404 -0.200900 0.000000
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2 C 1 S -0.547486 -0.055446 0.174364 -0.432884 0.000000
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3 C 1 S 1.351256 -1.016573 -0.506652 1.430237 0.000000
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4 C 1 X 0.000000 0.000000 0.000000 0.000000 -0.053134
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5 C 1 Y -0.271661 0.113738 -0.465436 -0.372841 0.000000
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6 C 1 Z -0.186079 -0.490601 -0.230777 -0.117457 0.000000
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7 C 1 X 0.000000 0.000000 0.000000 0.000000 0.002511
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8 C 1 Y 1.006910 1.163305 1.420099 0.680057 0.000000
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9 C 1 Z 0.748889 0.686145 0.719580 0.471090 0.000000
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10 C 1 XX 0.011667 0.067328 0.062954 -0.049187 0.000000
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11 C 1 YY 0.027471 0.087496 0.027530 0.106103 0.000000
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12 C 1 ZZ -0.039138 -0.154824 -0.090484 -0.056917 0.000000
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13 C 1 XY 0.000000 0.000000 0.000000 0.000000 -0.289098
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14 C 1 XZ 0.000000 0.000000 0.000000 0.000000 -0.203086
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15 C 1 YZ 0.087948 -0.050163 0.090460 0.100647 0.000000
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16 C 2 S 0.229009 0.024525 0.044404 -0.200900 0.000000
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17 C 2 S 0.547486 0.055446 0.174364 -0.432884 0.000000
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18 C 2 S -1.351256 1.016573 -0.506652 1.430237 0.000000
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19 C 2 X 0.000000 0.000000 0.000000 0.000000 -0.053134
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20 C 2 Y -0.271661 0.113738 0.465436 0.372841 0.000000
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21 C 2 Z 0.186079 0.490601 -0.230777 -0.117457 0.000000
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22 C 2 X 0.000000 0.000000 0.000000 0.000000 0.002511
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23 C 2 Y 1.006910 1.163305 -1.420099 -0.680057 0.000000
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24 C 2 Z -0.748889 -0.686145 0.719580 0.471090 0.000000
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25 C 2 XX -0.011667 -0.067328 0.062954 -0.049187 0.000000
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26 C 2 YY -0.027471 -0.087496 0.027530 0.106103 0.000000
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27 C 2 ZZ 0.039138 0.154824 -0.090484 -0.056917 0.000000
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28 C 2 XY 0.000000 0.000000 0.000000 0.000000 0.289098
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29 C 2 XZ 0.000000 0.000000 0.000000 0.000000 -0.203086
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30 C 2 YZ 0.087948 -0.050163 -0.090460 -0.100647 0.000000
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31 C 3 S -0.229009 0.024525 -0.044404 -0.200900 0.000000
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32 C 3 S -0.547486 0.055446 -0.174364 -0.432884 0.000000
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33 C 3 S 1.351256 1.016573 0.506652 1.430237 0.000000
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34 C 3 X 0.000000 0.000000 0.000000 0.000000 -0.053134
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35 C 3 Y -0.271661 -0.113738 0.465436 -0.372841 0.000000
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36 C 3 Z 0.186079 -0.490601 -0.230777 0.117457 0.000000
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37 C 3 X 0.000000 0.000000 0.000000 0.000000 0.002511
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38 C 3 Y 1.006910 -1.163305 -1.420099 0.680057 0.000000
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39 C 3 Z -0.748889 0.686145 0.719580 -0.471090 0.000000
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40 C 3 XX 0.011667 -0.067328 -0.062954 -0.049187 0.000000
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41 C 3 YY 0.027471 -0.087496 -0.027530 0.106103 0.000000
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42 C 3 ZZ -0.039138 0.154824 0.090484 -0.056917 0.000000
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43 C 3 XY 0.000000 0.000000 0.000000 0.000000 -0.289098
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44 C 3 XZ 0.000000 0.000000 0.000000 0.000000 0.203086
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45 C 3 YZ -0.087948 -0.050163 0.090460 -0.100647 0.000000
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46 C 4 S 0.229009 -0.024525 -0.044404 -0.200900 0.000000
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47 C 4 S 0.547486 -0.055446 -0.174364 -0.432884 0.000000
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48 C 4 S -1.351256 -1.016573 0.506652 1.430237 0.000000
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49 C 4 X 0.000000 0.000000 0.000000 0.000000 -0.053134
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50 C 4 Y -0.271661 -0.113738 -0.465436 0.372841 0.000000
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51 C 4 Z -0.186079 0.490601 -0.230777 0.117457 0.000000
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52 C 4 X 0.000000 0.000000 0.000000 0.000000 0.002511
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53 C 4 Y 1.006910 -1.163305 1.420099 -0.680057 0.000000
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54 C 4 Z 0.748889 -0.686145 0.719580 -0.471090 0.000000
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55 C 4 XX -0.011667 0.067328 -0.062954 -0.049187 0.000000
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56 C 4 YY -0.027471 0.087496 -0.027530 0.106103 0.000000
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57 C 4 ZZ 0.039138 -0.154824 0.090484 -0.056917 0.000000
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58 C 4 XY 0.000000 0.000000 0.000000 0.000000 0.289098
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59 C 4 XZ 0.000000 0.000000 0.000000 0.000000 0.203086
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91 H 7 S -0.166666 -0.136890 -0.073287 -0.153039 0.000000
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92 H 7 S -1.144699 -0.592805 -0.855406 -0.954173 0.000000
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94 H 7 Y 0.123714 0.053334 0.074427 0.133017 0.000000
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95 H 7 Z 0.050117 -0.058582 0.065570 0.067314 0.000000
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96 H 8 S 0.166666 0.136890 -0.073287 -0.153039 0.000000
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97 H 8 S 1.144699 0.592805 -0.855406 -0.954173 0.000000
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98 H 8 X 0.000000 0.000000 0.000000 0.000000 -0.146063
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99 H 8 Y 0.123714 0.053334 -0.074427 -0.133017 0.000000
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100 H 8 Z -0.050117 0.058582 0.065570 0.067314 0.000000
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101 H 9 S -0.166666 0.136890 0.073287 -0.153039 0.000000
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105 H 9 Z -0.050117 -0.058582 0.065570 -0.067314 0.000000
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106 H 10 S 0.166666 -0.136890 0.073287 -0.153039 0.000000
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51 52 53 54 55
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1.0738 1.0769 1.1038 1.1096 1.1443
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A A A A A
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4 C 1 X 0.000000 0.000000 0.054144 0.000000 0.000000
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7 C 1 X 0.000000 0.000000 -0.273339 0.000000 0.000000
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8 C 1 Y 0.376405 0.354536 0.000000 1.756074 1.149563
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9 C 1 Z 0.310721 0.638070 0.000000 2.740774 -0.334859
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10 C 1 XX 0.063195 0.123756 0.000000 0.154416 0.008276
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17 C 2 S -0.657096 -0.394241 0.000000 0.379161 -0.381374
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18 C 2 S 0.899795 0.477792 0.000000 -4.454963 1.583997
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21 C 2 Z -0.104007 -0.219251 0.000000 -0.291547 0.026354
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22 C 2 X 0.000000 0.000000 -0.273339 0.000000 0.000000
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23 C 2 Y -0.376405 -0.354536 0.000000 -1.756074 1.149563
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24 C 2 Z 0.310721 0.638070 0.000000 2.740774 0.334859
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25 C 2 XX 0.063195 0.123756 0.000000 0.154416 -0.008276
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26 C 2 YY -0.159787 -0.165100 0.000000 -0.009961 0.098560
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27 C 2 ZZ 0.096593 0.041345 0.000000 -0.144454 -0.090284
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28 C 2 XY 0.000000 0.000000 -0.112888 0.000000 0.000000
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31 C 3 S 0.296077 -0.173492 0.000000 -0.182209 0.161592
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32 C 3 S 0.657096 -0.394241 0.000000 -0.379161 0.381374
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33 C 3 S -0.899795 0.477792 0.000000 4.454963 -1.583997
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34 C 3 X 0.000000 0.000000 0.054144 0.000000 0.000000
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35 C 3 Y -0.040724 0.076809 0.000000 -0.204944 -0.096706
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36 C 3 Z -0.104007 0.219251 0.000000 -0.291547 0.026354
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37 C 3 X 0.000000 0.000000 -0.273339 0.000000 0.000000
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38 C 3 Y -0.376405 0.354536 0.000000 -1.756074 1.149563
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39 C 3 Z 0.310721 -0.638070 0.000000 2.740774 0.334859
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40 C 3 XX -0.063195 0.123756 0.000000 -0.154416 0.008276
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41 C 3 YY 0.159787 -0.165100 0.000000 0.009961 -0.098560
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42 C 3 ZZ -0.096593 0.041345 0.000000 0.144454 0.090284
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43 C 3 XY 0.000000 0.000000 0.112888 0.000000 0.000000
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44 C 3 XZ 0.000000 0.000000 -0.005696 0.000000 0.000000
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45 C 3 YZ -0.034183 0.029004 0.000000 -0.093805 -0.187735
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46 C 4 S 0.296077 -0.173492 0.000000 -0.182209 -0.161592
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47 C 4 S 0.657096 -0.394241 0.000000 -0.379161 -0.381374
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48 C 4 S -0.899795 0.477792 0.000000 4.454963 1.583997
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49 C 4 X 0.000000 0.000000 0.054144 0.000000 0.000000
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50 C 4 Y 0.040724 -0.076809 0.000000 0.204944 -0.096706
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51 C 4 Z -0.104007 0.219251 0.000000 -0.291547 -0.026354
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52 C 4 X 0.000000 0.000000 -0.273339 0.000000 0.000000
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53 C 4 Y 0.376405 -0.354536 0.000000 1.756074 1.149563
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54 C 4 Z 0.310721 -0.638070 0.000000 2.740774 -0.334859
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55 C 4 XX -0.063195 0.123756 0.000000 -0.154416 -0.008276
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56 C 4 YY 0.159787 -0.165100 0.000000 0.009961 0.098560
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57 C 4 ZZ -0.096593 0.041345 0.000000 0.144454 -0.090284
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58 C 4 XY 0.000000 0.000000 -0.112888 0.000000 0.000000
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60 C 4 YZ 0.034183 -0.029004 0.000000 0.093805 -0.187735
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61 N 5 S 0.012519 0.043866 0.000000 -0.005815 0.000000
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62 N 5 S 0.088169 0.196813 0.000000 0.121223 0.000000
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63 N 5 S -0.048598 0.119099 0.000000 1.853592 0.000000
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64 N 5 X 0.000000 0.000000 -0.698130 0.000000 0.000000
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65 N 5 Y 0.000000 0.000000 0.000000 0.000000 -0.495065
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66 N 5 Z 0.350497 0.370754 0.000000 0.024959 0.000000
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67 N 5 X 0.000000 0.000000 1.030154 0.000000 0.000000
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68 N 5 Y 0.000000 0.000000 0.000000 0.000000 1.700676
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70 N 5 XX 0.102006 0.076099 0.000000 -0.029354 0.000000
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82 N 6 X 0.000000 0.000000 1.030154 0.000000 0.000000
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83 N 6 Y 0.000000 0.000000 0.000000 0.000000 1.700676
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85 N 6 XX -0.102006 0.076099 0.000000 0.029354 0.000000
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88 N 6 XY 0.000000 0.000000 0.000000 0.000000 0.000000
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94 H 7 Y 0.041490 0.020659 0.000000 -0.111154 -0.075600
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110 H 10 Z 0.020536 -0.019641 0.000000 -0.072315 0.012255
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56 57 58 59 60
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1.1668 1.1829 1.1930 1.2576 1.2757
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A A A A A
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4 C 1 X -0.105377 0.000000 0.111933 0.114001 0.000000
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5 C 1 Y 0.000000 0.098725 0.000000 0.000000 -0.124723
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8 C 1 Y 0.000000 -1.095491 0.000000 0.000000 1.144165
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18 C 2 S 0.000000 3.493844 0.000000 0.000000 3.303993
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91 H 7 S 0.000000 0.434578 0.000000 0.000000 -0.466862
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92 H 7 S 0.000000 0.531835 0.000000 0.000000 -0.503436
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93 H 7 X 0.083277 0.000000 0.084701 0.197737 0.000000
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94 H 7 Y 0.000000 -0.054989 0.000000 0.000000 0.067335
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95 H 7 Z 0.000000 -0.007567 0.000000 0.000000 -0.041231
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96 H 8 S 0.000000 -0.434578 0.000000 0.000000 -0.466862
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97 H 8 S 0.000000 -0.531835 0.000000 0.000000 -0.503436
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98 H 8 X 0.083277 0.000000 -0.084701 -0.197737 0.000000
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99 H 8 Y 0.000000 -0.054989 0.000000 0.000000 -0.067335
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100 H 8 Z 0.000000 0.007567 0.000000 0.000000 -0.041231
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101 H 9 S 0.000000 -0.434578 0.000000 0.000000 0.466862
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102 H 9 S 0.000000 -0.531835 0.000000 0.000000 0.503436
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103 H 9 X -0.083277 0.000000 0.084701 0.197737 0.000000
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104 H 9 Y 0.000000 0.054989 0.000000 0.000000 -0.067335
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105 H 9 Z 0.000000 -0.007567 0.000000 0.000000 -0.041231
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106 H 10 S 0.000000 0.434578 0.000000 0.000000 0.466862
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107 H 10 S 0.000000 0.531835 0.000000 0.000000 0.503436
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108 H 10 X -0.083277 0.000000 -0.084701 -0.197737 0.000000
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109 H 10 Y 0.000000 0.054989 0.000000 0.000000 0.067335
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110 H 10 Z 0.000000 0.007567 0.000000 0.000000 -0.041231
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|
|
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61 62 63 64 65
|
|
1.3199 1.3797 1.3963 1.4130 1.4279
|
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A A A A A
|
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1 C 1 S 0.170236 -0.188375 0.000000 0.000000 0.000000
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2 C 1 S 0.368150 -0.415567 0.000000 0.000000 0.000000
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3 C 1 S -3.537163 -1.626232 0.000000 0.000000 0.000000
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4 C 1 X 0.000000 0.000000 -0.085662 0.013080 0.098431
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5 C 1 Y -0.135661 0.296600 0.000000 0.000000 0.000000
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6 C 1 Z -0.018199 -0.017287 0.000000 0.000000 0.000000
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7 C 1 X 0.000000 0.000000 0.269089 -0.535320 0.086564
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8 C 1 Y 3.936675 -0.376766 0.000000 0.000000 0.000000
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9 C 1 Z -0.922689 -1.437938 0.000000 0.000000 0.000000
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10 C 1 XX 0.194327 0.145983 0.000000 0.000000 0.000000
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11 C 1 YY -0.130359 -0.124483 0.000000 0.000000 0.000000
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12 C 1 ZZ -0.063969 -0.021500 0.000000 0.000000 0.000000
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13 C 1 XY 0.000000 0.000000 -0.328952 0.361940 -0.300000
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14 C 1 XZ 0.000000 0.000000 0.075580 0.134584 0.342153
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15 C 1 YZ 0.153337 0.186430 0.000000 0.000000 0.000000
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16 C 2 S -0.170236 0.188375 0.000000 0.000000 0.000000
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17 C 2 S -0.368150 0.415567 0.000000 0.000000 0.000000
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18 C 2 S 3.537163 1.626232 0.000000 0.000000 0.000000
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19 C 2 X 0.000000 0.000000 0.085662 0.013080 0.098431
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20 C 2 Y -0.135661 0.296600 0.000000 0.000000 0.000000
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21 C 2 Z 0.018199 0.017287 0.000000 0.000000 0.000000
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22 C 2 X 0.000000 0.000000 -0.269089 -0.535320 0.086564
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23 C 2 Y 3.936675 -0.376766 0.000000 0.000000 0.000000
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24 C 2 Z 0.922689 1.437938 0.000000 0.000000 0.000000
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25 C 2 XX -0.194327 -0.145983 0.000000 0.000000 0.000000
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26 C 2 YY 0.130359 0.124483 0.000000 0.000000 0.000000
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27 C 2 ZZ 0.063969 0.021500 0.000000 0.000000 0.000000
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28 C 2 XY 0.000000 0.000000 -0.328952 -0.361940 0.300000
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29 C 2 XZ 0.000000 0.000000 -0.075580 0.134584 0.342153
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30 C 2 YZ 0.153337 0.186430 0.000000 0.000000 0.000000
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31 C 3 S -0.170236 -0.188375 0.000000 0.000000 0.000000
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32 C 3 S -0.368150 -0.415567 0.000000 0.000000 0.000000
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33 C 3 S 3.537163 -1.626232 0.000000 0.000000 0.000000
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34 C 3 X 0.000000 0.000000 0.085662 -0.013080 0.098431
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35 C 3 Y 0.135661 0.296600 0.000000 0.000000 0.000000
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36 C 3 Z -0.018199 0.017287 0.000000 0.000000 0.000000
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37 C 3 X 0.000000 0.000000 -0.269089 0.535320 0.086564
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38 C 3 Y -3.936675 -0.376766 0.000000 0.000000 0.000000
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39 C 3 Z -0.922689 1.437938 0.000000 0.000000 0.000000
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40 C 3 XX -0.194327 0.145983 0.000000 0.000000 0.000000
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41 C 3 YY 0.130359 -0.124483 0.000000 0.000000 0.000000
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42 C 3 ZZ 0.063969 -0.021500 0.000000 0.000000 0.000000
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43 C 3 XY 0.000000 0.000000 0.328952 -0.361940 -0.300000
|
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44 C 3 XZ 0.000000 0.000000 0.075580 0.134584 -0.342153
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45 C 3 YZ 0.153337 -0.186430 0.000000 0.000000 0.000000
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46 C 4 S 0.170236 0.188375 0.000000 0.000000 0.000000
|
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47 C 4 S 0.368150 0.415567 0.000000 0.000000 0.000000
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48 C 4 S -3.537163 1.626232 0.000000 0.000000 0.000000
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49 C 4 X 0.000000 0.000000 -0.085662 -0.013080 0.098431
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50 C 4 Y 0.135661 0.296600 0.000000 0.000000 0.000000
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51 C 4 Z 0.018199 -0.017287 0.000000 0.000000 0.000000
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52 C 4 X 0.000000 0.000000 0.269089 0.535320 0.086564
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53 C 4 Y -3.936675 -0.376766 0.000000 0.000000 0.000000
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54 C 4 Z 0.922689 -1.437938 0.000000 0.000000 0.000000
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55 C 4 XX 0.194327 -0.145983 0.000000 0.000000 0.000000
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56 C 4 YY -0.130359 0.124483 0.000000 0.000000 0.000000
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57 C 4 ZZ -0.063969 0.021500 0.000000 0.000000 0.000000
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58 C 4 XY 0.000000 0.000000 0.328952 0.361940 0.300000
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59 C 4 XZ 0.000000 0.000000 -0.075580 0.134584 -0.342153
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60 C 4 YZ 0.153337 -0.186430 0.000000 0.000000 0.000000
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61 N 5 S 0.000000 0.000000 0.000000 0.000000 0.000000
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62 N 5 S 0.000000 0.000000 0.000000 0.000000 0.000000
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63 N 5 S 0.000000 0.000000 0.000000 0.000000 0.000000
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64 N 5 X 0.000000 0.000000 0.000000 0.022339 -0.165947
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65 N 5 Y -0.532446 -0.118264 0.000000 0.000000 0.000000
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66 N 5 Z 0.000000 0.000000 0.000000 0.000000 0.000000
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67 N 5 X 0.000000 0.000000 0.000000 0.525394 -0.329487
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68 N 5 Y 3.497076 2.132851 0.000000 0.000000 0.000000
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69 N 5 Z 0.000000 0.000000 0.000000 0.000000 0.000000
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70 N 5 XX 0.000000 0.000000 0.000000 0.000000 0.000000
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71 N 5 YY 0.000000 0.000000 0.000000 0.000000 0.000000
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72 N 5 ZZ 0.000000 0.000000 0.000000 0.000000 0.000000
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73 N 5 XY 0.000000 0.000000 0.147149 0.000000 0.000000
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74 N 5 XZ 0.000000 0.000000 0.000000 0.203663 -0.135938
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75 N 5 YZ -0.087300 0.076013 0.000000 0.000000 0.000000
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76 N 6 S 0.000000 0.000000 0.000000 0.000000 0.000000
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77 N 6 S 0.000000 0.000000 0.000000 0.000000 0.000000
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78 N 6 S 0.000000 0.000000 0.000000 0.000000 0.000000
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79 N 6 X 0.000000 0.000000 0.000000 -0.022339 -0.165947
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80 N 6 Y 0.532446 -0.118264 0.000000 0.000000 0.000000
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81 N 6 Z 0.000000 0.000000 0.000000 0.000000 0.000000
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82 N 6 X 0.000000 0.000000 0.000000 -0.525394 -0.329487
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83 N 6 Y -3.497076 2.132851 0.000000 0.000000 0.000000
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84 N 6 Z 0.000000 0.000000 0.000000 0.000000 0.000000
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85 N 6 XX 0.000000 0.000000 0.000000 0.000000 0.000000
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86 N 6 YY 0.000000 0.000000 0.000000 0.000000 0.000000
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87 N 6 ZZ 0.000000 0.000000 0.000000 0.000000 0.000000
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88 N 6 XY 0.000000 0.000000 -0.147149 0.000000 0.000000
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89 N 6 XZ 0.000000 0.000000 0.000000 0.203663 0.135938
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90 N 6 YZ -0.087300 -0.076013 0.000000 0.000000 0.000000
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91 H 7 S -0.347674 0.466100 0.000000 0.000000 0.000000
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92 H 7 S -0.574416 0.485303 0.000000 0.000000 0.000000
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|
93 H 7 X 0.000000 0.000000 -0.268085 0.207519 0.076468
|
|
94 H 7 Y -0.062838 0.020300 0.000000 0.000000 0.000000
|
|
95 H 7 Z -0.007132 -0.005475 0.000000 0.000000 0.000000
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96 H 8 S 0.347674 -0.466100 0.000000 0.000000 0.000000
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|
97 H 8 S 0.574416 -0.485303 0.000000 0.000000 0.000000
|
|
98 H 8 X 0.000000 0.000000 0.268085 0.207519 0.076468
|
|
99 H 8 Y -0.062838 0.020300 0.000000 0.000000 0.000000
|
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100 H 8 Z 0.007132 0.005475 0.000000 0.000000 0.000000
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101 H 9 S 0.347674 0.466100 0.000000 0.000000 0.000000
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102 H 9 S 0.574416 0.485303 0.000000 0.000000 0.000000
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103 H 9 X 0.000000 0.000000 0.268085 -0.207519 0.076468
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104 H 9 Y 0.062838 0.020300 0.000000 0.000000 0.000000
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105 H 9 Z -0.007132 0.005475 0.000000 0.000000 0.000000
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106 H 10 S -0.347674 -0.466100 0.000000 0.000000 0.000000
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107 H 10 S -0.574416 -0.485303 0.000000 0.000000 0.000000
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108 H 10 X 0.000000 0.000000 -0.268085 -0.207519 0.076468
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109 H 10 Y 0.062838 0.020300 0.000000 0.000000 0.000000
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110 H 10 Z 0.007132 -0.005475 0.000000 0.000000 0.000000
|
|
|
|
66 67 68 69 70
|
|
1.5219 1.5836 1.6268 1.7427 1.8068
|
|
A A A A A
|
|
1 C 1 S -0.128116 0.308637 0.093963 0.028614 -0.039699
|
|
2 C 1 S -0.233388 0.591660 0.185659 0.085344 -0.123912
|
|
3 C 1 S 0.372368 -3.092162 -1.160396 0.212612 -0.471452
|
|
4 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
5 C 1 Y 0.145378 -0.196548 0.133417 0.032824 0.128807
|
|
6 C 1 Z -0.040701 0.143350 -0.174739 -0.118311 -0.016004
|
|
7 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
8 C 1 Y 0.484398 2.278730 0.561068 -0.369327 0.319072
|
|
9 C 1 Z 0.420308 2.755019 -0.155737 0.378778 -0.529136
|
|
10 C 1 XX -0.318093 -0.050199 0.263345 -0.063154 0.145401
|
|
11 C 1 YY 0.242215 0.107180 -0.203741 0.315930 -0.186565
|
|
12 C 1 ZZ 0.075878 -0.056981 -0.059604 -0.252777 0.041164
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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 0.223035 -0.223280 0.203493 -0.030652 0.244427
|
|
16 C 2 S -0.128116 -0.308637 0.093963 -0.028614 -0.039699
|
|
17 C 2 S -0.233388 -0.591660 0.185659 -0.085344 -0.123912
|
|
18 C 2 S 0.372368 3.092162 -1.160396 -0.212612 -0.471452
|
|
19 C 2 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
20 C 2 Y -0.145378 -0.196548 -0.133417 0.032824 -0.128807
|
|
21 C 2 Z -0.040701 -0.143350 -0.174739 0.118311 -0.016004
|
|
22 C 2 X 0.000000 0.000000 0.000000 0.000000 0.000000
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|
23 C 2 Y -0.484398 2.278730 -0.561068 -0.369327 -0.319072
|
|
24 C 2 Z 0.420308 -2.755019 -0.155737 -0.378778 -0.529136
|
|
25 C 2 XX -0.318093 0.050199 0.263345 0.063154 0.145401
|
|
26 C 2 YY 0.242215 -0.107180 -0.203741 -0.315930 -0.186565
|
|
27 C 2 ZZ 0.075878 0.056981 -0.059604 0.252777 0.041164
|
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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 -0.223035 -0.223280 -0.203493 -0.030652 -0.244427
|
|
31 C 3 S -0.128116 -0.308637 0.093963 0.028614 -0.039699
|
|
32 C 3 S -0.233388 -0.591660 0.185659 0.085344 -0.123912
|
|
33 C 3 S 0.372368 3.092162 -1.160396 0.212612 -0.471452
|
|
34 C 3 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
35 C 3 Y 0.145378 0.196548 0.133417 0.032824 0.128807
|
|
36 C 3 Z 0.040701 0.143350 0.174739 0.118311 0.016004
|
|
37 C 3 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
38 C 3 Y 0.484398 -2.278730 0.561068 -0.369327 0.319072
|
|
39 C 3 Z -0.420308 2.755019 0.155737 -0.378778 0.529136
|
|
40 C 3 XX -0.318093 0.050199 0.263345 -0.063154 0.145401
|
|
41 C 3 YY 0.242215 -0.107180 -0.203741 0.315930 -0.186565
|
|
42 C 3 ZZ 0.075878 0.056981 -0.059604 -0.252777 0.041164
|
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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 -0.223035 -0.223280 -0.203493 0.030652 -0.244427
|
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46 C 4 S -0.128116 0.308637 0.093963 -0.028614 -0.039699
|
|
47 C 4 S -0.233388 0.591660 0.185659 -0.085344 -0.123912
|
|
48 C 4 S 0.372368 -3.092162 -1.160396 -0.212612 -0.471452
|
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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 -0.145378 0.196548 -0.133417 0.032824 -0.128807
|
|
51 C 4 Z 0.040701 -0.143350 0.174739 -0.118311 0.016004
|
|
52 C 4 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
53 C 4 Y -0.484398 -2.278730 -0.561068 -0.369327 -0.319072
|
|
54 C 4 Z -0.420308 -2.755019 0.155737 0.378778 0.529136
|
|
55 C 4 XX -0.318093 -0.050199 0.263345 0.063154 0.145401
|
|
56 C 4 YY 0.242215 0.107180 -0.203741 -0.315930 -0.186565
|
|
57 C 4 ZZ 0.075878 -0.056981 -0.059604 0.252777 0.041164
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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 0.223035 -0.223280 0.203493 0.030652 0.244427
|
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61 N 5 S -0.187231 0.000000 -0.478061 0.000000 0.080253
|
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62 N 5 S -0.381747 0.000000 -0.977024 0.000000 0.262349
|
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63 N 5 S 0.784732 0.000000 3.174772 0.000000 1.101069
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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 0.257288 0.000000 -0.285012 0.000000
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66 N 5 Z 0.208566 0.000000 -0.165743 0.000000 -0.331480
|
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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 -1.236477 0.000000 0.126517 0.000000
|
|
69 N 5 Z -0.727844 0.000000 -0.781376 0.000000 0.064956
|
|
70 N 5 XX -0.045634 0.000000 0.180640 0.000000 -0.053385
|
|
71 N 5 YY -0.030124 0.000000 -0.088416 0.000000 -0.056204
|
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72 N 5 ZZ 0.075758 0.000000 -0.092224 0.000000 0.109589
|
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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 -0.088573 0.000000 -0.013334 0.000000
|
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76 N 6 S -0.187231 0.000000 -0.478061 0.000000 0.080253
|
|
77 N 6 S -0.381747 0.000000 -0.977024 0.000000 0.262349
|
|
78 N 6 S 0.784732 0.000000 3.174772 0.000000 1.101069
|
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79 N 6 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
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80 N 6 Y 0.000000 -0.257288 0.000000 -0.285012 0.000000
|
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81 N 6 Z -0.208566 0.000000 0.165743 0.000000 0.331480
|
|
82 N 6 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
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83 N 6 Y 0.000000 1.236477 0.000000 0.126517 0.000000
|
|
84 N 6 Z 0.727844 0.000000 0.781376 0.000000 -0.064956
|
|
85 N 6 XX -0.045634 0.000000 0.180640 0.000000 -0.053385
|
|
86 N 6 YY -0.030124 0.000000 -0.088416 0.000000 -0.056204
|
|
87 N 6 ZZ 0.075758 0.000000 -0.092224 0.000000 0.109589
|
|
88 N 6 XY 0.000000 0.000000 0.000000 0.000000 0.000000
|
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89 N 6 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
|
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90 N 6 YZ 0.000000 -0.088573 0.000000 0.013334 0.000000
|
|
91 H 7 S -0.605187 -0.540281 0.041811 -0.097177 -0.020171
|
|
92 H 7 S -0.195655 -1.033550 -0.021095 0.121269 0.040206
|
|
93 H 7 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
94 H 7 Y -0.078103 -0.132480 0.029997 0.139116 -0.256703
|
|
95 H 7 Z -0.037963 -0.073522 -0.129351 -0.335183 0.318333
|
|
96 H 8 S -0.605187 0.540281 0.041811 0.097177 -0.020171
|
|
97 H 8 S -0.195655 1.033550 -0.021095 -0.121269 0.040206
|
|
98 H 8 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
99 H 8 Y 0.078103 -0.132480 -0.029997 0.139116 0.256703
|
|
100 H 8 Z -0.037963 0.073522 -0.129351 0.335183 0.318333
|
|
101 H 9 S -0.605187 0.540281 0.041811 -0.097177 -0.020171
|
|
102 H 9 S -0.195655 1.033550 -0.021095 0.121269 0.040206
|
|
103 H 9 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
104 H 9 Y -0.078103 0.132480 0.029997 0.139116 -0.256703
|
|
105 H 9 Z 0.037963 -0.073522 0.129351 0.335183 -0.318333
|
|
106 H 10 S -0.605187 -0.540281 0.041811 0.097177 -0.020171
|
|
107 H 10 S -0.195655 -1.033550 -0.021095 -0.121269 0.040206
|
|
108 H 10 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
109 H 10 Y 0.078103 0.132480 -0.029997 0.139116 0.256703
|
|
110 H 10 Z 0.037963 0.073522 0.129351 -0.335183 -0.318333
|
|
|
|
71 72 73 74 75
|
|
1.8222 1.8253 1.8413 1.8879 1.9061
|
|
A A A A A
|
|
1 C 1 S 0.000000 -0.086167 0.078789 -0.190947 0.000000
|
|
2 C 1 S 0.000000 -0.182457 0.200289 -0.406747 0.000000
|
|
3 C 1 S 0.000000 1.081340 0.485816 -0.339370 0.000000
|
|
4 C 1 X -0.160353 0.000000 0.000000 0.000000 -0.144178
|
|
5 C 1 Y 0.000000 0.103839 0.062984 0.078506 0.000000
|
|
6 C 1 Z 0.000000 -0.020061 -0.329671 0.155130 0.000000
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31 C 3 S 0.000000 0.086167 -0.078789 -0.190947 0.000000
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33 C 3 S 0.000000 -1.081340 -0.485816 -0.339370 0.000000
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34 C 3 X 0.160353 0.000000 0.000000 0.000000 -0.144178
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35 C 3 Y 0.000000 -0.103839 -0.062984 0.078506 0.000000
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36 C 3 Z 0.000000 -0.020061 -0.329671 -0.155130 0.000000
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37 C 3 X 0.466861 0.000000 0.000000 0.000000 -0.166316
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38 C 3 Y 0.000000 -1.114720 -1.350923 0.095153 0.000000
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41 C 3 YY 0.000000 0.115344 0.234702 -0.171407 0.000000
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42 C 3 ZZ 0.000000 0.016210 -0.189476 0.395419 0.000000
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43 C 3 XY 0.072271 0.000000 0.000000 0.000000 -0.176012
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44 C 3 XZ 0.481824 0.000000 0.000000 0.000000 0.248141
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45 C 3 YZ 0.000000 0.276753 0.071714 0.101055 0.000000
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46 C 4 S 0.000000 0.086167 0.078789 -0.190947 0.000000
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47 C 4 S 0.000000 0.182457 0.200289 -0.406747 0.000000
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48 C 4 S 0.000000 -1.081340 0.485816 -0.339370 0.000000
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49 C 4 X -0.160353 0.000000 0.000000 0.000000 -0.144178
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50 C 4 Y 0.000000 0.103839 -0.062984 -0.078506 0.000000
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51 C 4 Z 0.000000 -0.020061 0.329671 -0.155130 0.000000
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52 C 4 X -0.466861 0.000000 0.000000 0.000000 -0.166316
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53 C 4 Y 0.000000 1.114720 -1.350923 -0.095153 0.000000
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54 C 4 Z 0.000000 -1.408619 1.156874 0.541530 0.000000
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55 C 4 XX 0.000000 -0.131554 0.045226 -0.224012 0.000000
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56 C 4 YY 0.000000 0.115344 -0.234702 -0.171407 0.000000
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57 C 4 ZZ 0.000000 0.016210 0.189476 0.395419 0.000000
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58 C 4 XY 0.072271 0.000000 0.000000 0.000000 0.176012
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59 C 4 XZ -0.481824 0.000000 0.000000 0.000000 0.248141
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60 C 4 YZ 0.000000 -0.276753 0.071714 -0.101055 0.000000
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61 N 5 S 0.000000 -0.149029 0.000000 -0.309715 0.000000
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62 N 5 S 0.000000 -0.243709 0.000000 -0.652782 0.000000
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63 N 5 S 0.000000 2.430993 0.000000 1.409762 0.000000
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64 N 5 X 0.000000 0.000000 0.000000 0.000000 -0.061999
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65 N 5 Y 0.000000 0.000000 0.256616 0.000000 0.000000
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66 N 5 Z 0.000000 -0.232061 0.000000 -0.125406 0.000000
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67 N 5 X 0.000000 0.000000 0.000000 0.000000 0.244937
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68 N 5 Y 0.000000 0.000000 0.620499 0.000000 0.000000
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69 N 5 Z 0.000000 -0.024408 0.000000 -0.110823 0.000000
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70 N 5 XX 0.000000 -0.032685 0.000000 0.097684 0.000000
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71 N 5 YY 0.000000 -0.141022 0.000000 0.136544 0.000000
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72 N 5 ZZ 0.000000 0.173707 0.000000 -0.234228 0.000000
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73 N 5 XY 0.252343 0.000000 0.000000 0.000000 0.000000
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74 N 5 XZ 0.000000 0.000000 0.000000 0.000000 -0.120130
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75 N 5 YZ 0.000000 0.000000 0.025291 0.000000 0.000000
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76 N 6 S 0.000000 0.149029 0.000000 -0.309715 0.000000
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77 N 6 S 0.000000 0.243709 0.000000 -0.652782 0.000000
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78 N 6 S 0.000000 -2.430993 0.000000 1.409762 0.000000
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79 N 6 X 0.000000 0.000000 0.000000 0.000000 -0.061999
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80 N 6 Y 0.000000 0.000000 -0.256616 0.000000 0.000000
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81 N 6 Z 0.000000 -0.232061 0.000000 0.125406 0.000000
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82 N 6 X 0.000000 0.000000 0.000000 0.000000 0.244937
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83 N 6 Y 0.000000 0.000000 -0.620499 0.000000 0.000000
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84 N 6 Z 0.000000 -0.024408 0.000000 0.110823 0.000000
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85 N 6 XX 0.000000 0.032685 0.000000 0.097684 0.000000
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86 N 6 YY 0.000000 0.141022 0.000000 0.136544 0.000000
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87 N 6 ZZ 0.000000 -0.173707 0.000000 -0.234228 0.000000
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88 N 6 XY -0.252343 0.000000 0.000000 0.000000 0.000000
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89 N 6 XZ 0.000000 0.000000 0.000000 0.000000 0.120130
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90 N 6 YZ 0.000000 0.000000 0.025291 0.000000 0.000000
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91 H 7 S 0.000000 -0.264482 -0.141445 0.191049 0.000000
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92 H 7 S 0.000000 0.004244 -0.152438 -0.013472 0.000000
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93 H 7 X 0.275670 0.000000 0.000000 0.000000 0.554260
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94 H 7 Y 0.000000 -0.230990 -0.201083 0.016783 0.000000
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95 H 7 Z 0.000000 0.361024 0.423418 0.109307 0.000000
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96 H 8 S 0.000000 -0.264482 0.141445 0.191049 0.000000
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97 H 8 S 0.000000 0.004244 0.152438 -0.013472 0.000000
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98 H 8 X -0.275670 0.000000 0.000000 0.000000 0.554260
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99 H 8 Y 0.000000 0.230990 -0.201083 -0.016783 0.000000
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100 H 8 Z 0.000000 0.361024 -0.423418 0.109307 0.000000
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101 H 9 S 0.000000 0.264482 0.141445 0.191049 0.000000
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102 H 9 S 0.000000 -0.004244 0.152438 -0.013472 0.000000
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103 H 9 X -0.275670 0.000000 0.000000 0.000000 0.554260
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104 H 9 Y 0.000000 0.230990 0.201083 0.016783 0.000000
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105 H 9 Z 0.000000 0.361024 0.423418 -0.109307 0.000000
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106 H 10 S 0.000000 0.264482 -0.141445 0.191049 0.000000
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107 H 10 S 0.000000 -0.004244 -0.152438 -0.013472 0.000000
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108 H 10 X 0.275670 0.000000 0.000000 0.000000 0.554260
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109 H 10 Y 0.000000 -0.230990 0.201083 -0.016783 0.000000
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110 H 10 Z 0.000000 0.361024 -0.423418 -0.109307 0.000000
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|
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76 77 78 79 80
|
|
1.9158 1.9178 1.9618 1.9716 2.0263
|
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A A A A A
|
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1 C 1 S 0.216361 -0.201332 0.000000 0.000000 0.014201
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2 C 1 S 0.417121 -0.417946 0.000000 0.000000 -0.030036
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3 C 1 S -2.948042 0.791534 0.000000 0.000000 -4.057777
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4 C 1 X 0.000000 0.000000 0.141043 -0.118454 0.000000
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5 C 1 Y 0.127995 0.056300 0.000000 0.000000 0.002683
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6 C 1 Z -0.139187 0.023988 0.000000 0.000000 0.204220
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7 C 1 X 0.000000 0.000000 0.429790 -0.068446 0.000000
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8 C 1 Y 1.215554 -0.253976 0.000000 0.000000 1.963501
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9 C 1 Z 0.523661 0.070737 0.000000 0.000000 1.686220
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10 C 1 XX 0.322623 -0.282202 0.000000 0.000000 0.084448
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11 C 1 YY -0.330550 0.247638 0.000000 0.000000 0.080853
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12 C 1 ZZ 0.007927 0.034564 0.000000 0.000000 -0.165301
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13 C 1 XY 0.000000 0.000000 0.265189 -0.355899 0.000000
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14 C 1 XZ 0.000000 0.000000 -0.229550 -0.174804 0.000000
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15 C 1 YZ -0.065205 0.268197 0.000000 0.000000 0.242321
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16 C 2 S 0.216361 0.201332 0.000000 0.000000 0.014201
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17 C 2 S 0.417121 0.417946 0.000000 0.000000 -0.030036
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18 C 2 S -2.948042 -0.791534 0.000000 0.000000 -4.057777
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19 C 2 X 0.000000 0.000000 0.141043 0.118454 0.000000
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20 C 2 Y -0.127995 0.056300 0.000000 0.000000 -0.002683
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21 C 2 Z -0.139187 -0.023988 0.000000 0.000000 0.204220
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22 C 2 X 0.000000 0.000000 0.429790 0.068446 0.000000
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23 C 2 Y -1.215554 -0.253976 0.000000 0.000000 -1.963501
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24 C 2 Z 0.523661 -0.070737 0.000000 0.000000 1.686220
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25 C 2 XX 0.322623 0.282202 0.000000 0.000000 0.084448
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26 C 2 YY -0.330550 -0.247638 0.000000 0.000000 0.080853
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27 C 2 ZZ 0.007927 -0.034564 0.000000 0.000000 -0.165301
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28 C 2 XY 0.000000 0.000000 -0.265189 -0.355899 0.000000
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29 C 2 XZ 0.000000 0.000000 -0.229550 0.174804 0.000000
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30 C 2 YZ 0.065205 0.268197 0.000000 0.000000 -0.242321
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31 C 3 S -0.216361 -0.201332 0.000000 0.000000 -0.014201
|
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32 C 3 S -0.417121 -0.417946 0.000000 0.000000 0.030036
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33 C 3 S 2.948042 0.791534 0.000000 0.000000 4.057777
|
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34 C 3 X 0.000000 0.000000 -0.141043 -0.118454 0.000000
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35 C 3 Y -0.127995 0.056300 0.000000 0.000000 -0.002683
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36 C 3 Z -0.139187 -0.023988 0.000000 0.000000 0.204220
|
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37 C 3 X 0.000000 0.000000 -0.429790 -0.068446 0.000000
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38 C 3 Y -1.215554 -0.253976 0.000000 0.000000 -1.963501
|
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39 C 3 Z 0.523661 -0.070737 0.000000 0.000000 1.686220
|
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40 C 3 XX -0.322623 -0.282202 0.000000 0.000000 -0.084448
|
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41 C 3 YY 0.330550 0.247638 0.000000 0.000000 -0.080853
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42 C 3 ZZ -0.007927 0.034564 0.000000 0.000000 0.165301
|
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43 C 3 XY 0.000000 0.000000 -0.265189 -0.355899 0.000000
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44 C 3 XZ 0.000000 0.000000 -0.229550 0.174804 0.000000
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45 C 3 YZ -0.065205 -0.268197 0.000000 0.000000 0.242321
|
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46 C 4 S -0.216361 0.201332 0.000000 0.000000 -0.014201
|
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47 C 4 S -0.417121 0.417946 0.000000 0.000000 0.030036
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48 C 4 S 2.948042 -0.791534 0.000000 0.000000 4.057777
|
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49 C 4 X 0.000000 0.000000 -0.141043 0.118454 0.000000
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50 C 4 Y 0.127995 0.056300 0.000000 0.000000 0.002683
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51 C 4 Z -0.139187 0.023988 0.000000 0.000000 0.204220
|
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52 C 4 X 0.000000 0.000000 -0.429790 0.068446 0.000000
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53 C 4 Y 1.215554 -0.253976 0.000000 0.000000 1.963501
|
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54 C 4 Z 0.523661 0.070737 0.000000 0.000000 1.686220
|
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55 C 4 XX -0.322623 0.282202 0.000000 0.000000 -0.084448
|
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56 C 4 YY 0.330550 -0.247638 0.000000 0.000000 -0.080853
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57 C 4 ZZ -0.007927 -0.034564 0.000000 0.000000 0.165301
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58 C 4 XY 0.000000 0.000000 0.265189 -0.355899 0.000000
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59 C 4 XZ 0.000000 0.000000 -0.229550 -0.174804 0.000000
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60 C 4 YZ 0.065205 -0.268197 0.000000 0.000000 -0.242321
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61 N 5 S -0.403246 0.000000 0.000000 0.000000 -0.564315
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62 N 5 S -0.796733 0.000000 0.000000 0.000000 -1.150862
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63 N 5 S 3.571926 0.000000 0.000000 0.000000 4.277830
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64 N 5 X 0.000000 0.000000 0.259187 0.000000 0.000000
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65 N 5 Y 0.000000 0.308724 0.000000 0.000000 0.000000
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66 N 5 Z -0.281572 0.000000 0.000000 0.000000 0.194759
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67 N 5 X 0.000000 0.000000 -0.327444 0.000000 0.000000
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68 N 5 Y 0.000000 -0.614391 0.000000 0.000000 0.000000
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69 N 5 Z -0.782942 0.000000 0.000000 0.000000 -1.723213
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70 N 5 XX 0.241546 0.000000 0.000000 0.000000 0.109571
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71 N 5 YY 0.049632 0.000000 0.000000 0.000000 -0.179577
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72 N 5 ZZ -0.291178 0.000000 0.000000 0.000000 0.070005
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73 N 5 XY 0.000000 0.000000 0.000000 -0.075620 0.000000
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74 N 5 XZ 0.000000 0.000000 0.271333 0.000000 0.000000
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75 N 5 YZ 0.000000 0.056664 0.000000 0.000000 0.000000
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76 N 6 S 0.403246 0.000000 0.000000 0.000000 0.564315
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77 N 6 S 0.796733 0.000000 0.000000 0.000000 1.150862
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78 N 6 S -3.571926 0.000000 0.000000 0.000000 -4.277830
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79 N 6 X 0.000000 0.000000 -0.259187 0.000000 0.000000
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80 N 6 Y 0.000000 0.308724 0.000000 0.000000 0.000000
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81 N 6 Z -0.281572 0.000000 0.000000 0.000000 0.194759
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82 N 6 X 0.000000 0.000000 0.327444 0.000000 0.000000
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83 N 6 Y 0.000000 -0.614391 0.000000 0.000000 0.000000
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84 N 6 Z -0.782942 0.000000 0.000000 0.000000 -1.723213
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85 N 6 XX -0.241546 0.000000 0.000000 0.000000 -0.109571
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86 N 6 YY -0.049632 0.000000 0.000000 0.000000 0.179577
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87 N 6 ZZ 0.291178 0.000000 0.000000 0.000000 -0.070005
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88 N 6 XY 0.000000 0.000000 0.000000 -0.075620 0.000000
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89 N 6 XZ 0.000000 0.000000 0.271333 0.000000 0.000000
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90 N 6 YZ 0.000000 -0.056664 0.000000 0.000000 0.000000
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91 H 7 S 0.245092 -0.312562 0.000000 0.000000 -0.293555
|
|
92 H 7 S -0.281052 0.143646 0.000000 0.000000 -0.511237
|
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93 H 7 X 0.000000 0.000000 -0.433710 0.548859 0.000000
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94 H 7 Y 0.093335 -0.251149 0.000000 0.000000 -0.016974
|
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95 H 7 Z 0.038706 -0.042202 0.000000 0.000000 -0.289756
|
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96 H 8 S 0.245092 0.312562 0.000000 0.000000 -0.293555
|
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97 H 8 S -0.281052 -0.143646 0.000000 0.000000 -0.511237
|
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98 H 8 X 0.000000 0.000000 -0.433710 -0.548859 0.000000
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99 H 8 Y -0.093335 -0.251149 0.000000 0.000000 0.016974
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100 H 8 Z 0.038706 0.042202 0.000000 0.000000 -0.289756
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101 H 9 S -0.245092 -0.312562 0.000000 0.000000 0.293555
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102 H 9 S 0.281052 0.143646 0.000000 0.000000 0.511237
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103 H 9 X 0.000000 0.000000 0.433710 0.548859 0.000000
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104 H 9 Y -0.093335 -0.251149 0.000000 0.000000 0.016974
|
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105 H 9 Z 0.038706 0.042202 0.000000 0.000000 -0.289756
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106 H 10 S -0.245092 0.312562 0.000000 0.000000 0.293555
|
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107 H 10 S 0.281052 -0.143646 0.000000 0.000000 0.511237
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108 H 10 X 0.000000 0.000000 0.433710 -0.548859 0.000000
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109 H 10 Y 0.093335 -0.251149 0.000000 0.000000 -0.016974
|
|
110 H 10 Z 0.038706 -0.042202 0.000000 0.000000 -0.289756
|
|
|
|
81 82 83 84 85
|
|
2.1092 2.1241 2.2096 2.2314 2.2613
|
|
A A A A A
|
|
1 C 1 S 0.000000 0.287625 -0.092587 0.132468 0.292184
|
|
2 C 1 S 0.000000 0.527295 -0.096820 0.314620 0.504027
|
|
3 C 1 S 0.000000 -0.371986 2.520900 -0.313494 -3.806733
|
|
4 C 1 X -0.083741 0.000000 0.000000 0.000000 0.000000
|
|
5 C 1 Y 0.000000 0.002967 0.047011 -0.091643 0.219874
|
|
6 C 1 Z 0.000000 -0.238325 -0.605373 0.039822 0.424142
|
|
7 C 1 X 0.145010 0.000000 0.000000 0.000000 0.000000
|
|
8 C 1 Y 0.000000 0.831599 0.126291 0.165768 1.191638
|
|
9 C 1 Z 0.000000 0.617309 -1.594307 -0.087949 1.670661
|
|
10 C 1 XX 0.000000 0.445531 -0.559635 -0.046841 0.567110
|
|
11 C 1 YY 0.000000 -0.318116 -0.157967 0.276489 -0.100807
|
|
12 C 1 ZZ 0.000000 -0.127415 0.717602 -0.229648 -0.466304
|
|
13 C 1 XY -0.044394 0.000000 0.000000 0.000000 0.000000
|
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14 C 1 XZ 0.721006 0.000000 0.000000 0.000000 0.000000
|
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15 C 1 YZ 0.000000 0.311496 0.052770 -0.297847 -0.145003
|
|
16 C 2 S 0.000000 -0.287625 -0.092587 0.132468 -0.292184
|
|
17 C 2 S 0.000000 -0.527295 -0.096820 0.314620 -0.504027
|
|
18 C 2 S 0.000000 0.371986 2.520900 -0.313494 3.806733
|
|
19 C 2 X -0.083741 0.000000 0.000000 0.000000 0.000000
|
|
20 C 2 Y 0.000000 0.002967 -0.047011 0.091643 0.219874
|
|
21 C 2 Z 0.000000 0.238325 -0.605373 0.039822 -0.424142
|
|
22 C 2 X 0.145010 0.000000 0.000000 0.000000 0.000000
|
|
23 C 2 Y 0.000000 0.831599 -0.126291 -0.165768 1.191638
|
|
24 C 2 Z 0.000000 -0.617309 -1.594307 -0.087949 -1.670661
|
|
25 C 2 XX 0.000000 -0.445531 -0.559635 -0.046841 -0.567110
|
|
26 C 2 YY 0.000000 0.318116 -0.157967 0.276489 0.100807
|
|
27 C 2 ZZ 0.000000 0.127415 0.717602 -0.229648 0.466304
|
|
28 C 2 XY 0.044394 0.000000 0.000000 0.000000 0.000000
|
|
29 C 2 XZ 0.721006 0.000000 0.000000 0.000000 0.000000
|
|
30 C 2 YZ 0.000000 0.311496 -0.052770 0.297847 -0.145003
|
|
31 C 3 S 0.000000 0.287625 0.092587 0.132468 -0.292184
|
|
32 C 3 S 0.000000 0.527295 0.096820 0.314620 -0.504027
|
|
33 C 3 S 0.000000 -0.371986 -2.520900 -0.313494 3.806733
|
|
34 C 3 X 0.083741 0.000000 0.000000 0.000000 0.000000
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86 87 88 89 90
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2.2781 2.3475 2.4476 2.4707 2.5276
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91 92 93 94 95
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2.5388 2.5489 2.6998 2.8179 2.8514
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2.8563 2.8771 2.8989 3.1315 3.1767
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101 102 103 104
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3.2041 3.2360 3.3252 3.7733
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42 C 3 ZZ 0.476520 -0.448818 -0.035249 0.501558
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46 C 4 S 0.232438 0.010140 -0.021547 0.041339
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47 C 4 S 0.579857 -0.054341 -0.110706 0.101709
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48 C 4 S 2.314506 -1.360905 -1.237257 -0.231293
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50 C 4 Y 0.067756 -0.233861 0.400083 0.255395
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66 N 5 Z 0.127938 0.000000 0.000000 -0.072668
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99 H 8 Y 0.515706 0.021550 -0.694680 -0.367501
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100 H 8 Z 0.028209 0.305436 0.227694 0.244438
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102 H 9 S 0.020619 0.000990 -0.173903 0.129260
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103 H 9 X 0.000000 0.000000 0.000000 0.000000
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104 H 9 Y 0.515706 -0.021550 0.694680 -0.367501
|
|
105 H 9 Z 0.028209 -0.305436 -0.227694 0.244438
|
|
106 H 10 S -0.465378 0.184446 1.045899 0.795941
|
|
107 H 10 S 0.020619 -0.000990 0.173903 0.129260
|
|
108 H 10 X 0.000000 0.000000 0.000000 0.000000
|
|
109 H 10 Y -0.515706 -0.021550 0.694680 0.367501
|
|
110 H 10 Z 0.028209 0.305436 0.227694 0.244438
|
|
...... END OF RHF CALCULATION ......
|
|
STEP CPU TIME = 1.65 TOTAL CPU TIME = 4.1 ( 0.1 MIN)
|
|
TOTAL WALL CLOCK TIME= 4.3 SECONDS, CPU UTILIZATION IS 95.83%
|
|
|
|
----------------------------------------------------------------
|
|
PROPERTY VALUES FOR THE RHF SELF-CONSISTENT FIELD WAVEFUNCTION
|
|
----------------------------------------------------------------
|
|
|
|
---------------------------------------
|
|
MULLIKEN AND LOWDIN POPULATION ANALYSES
|
|
---------------------------------------
|
|
|
|
----- POPULATIONS IN EACH AO -----
|
|
MULLIKEN LOWDIN
|
|
1 C 1 S 2.00401 1.86996
|
|
2 C 1 S 0.67152 0.48707
|
|
3 C 1 S 0.39838 0.27110
|
|
4 C 1 X 0.52339 0.47398
|
|
5 C 1 Y 0.71868 0.63601
|
|
6 C 1 Z 0.74967 0.66259
|
|
7 C 1 X 0.41603 0.43860
|
|
8 C 1 Y 0.17752 0.31241
|
|
9 C 1 Z 0.13026 0.30442
|
|
10 C 1 XX 0.02997 0.08492
|
|
11 C 1 YY 0.01431 0.19946
|
|
12 C 1 ZZ 0.01242 0.20254
|
|
13 C 1 XY 0.01269 0.02220
|
|
14 C 1 XZ 0.03960 0.02855
|
|
15 C 1 YZ 0.00000 0.09119
|
|
16 C 2 S 2.00401 1.86996
|
|
17 C 2 S 0.67152 0.48707
|
|
18 C 2 S 0.39838 0.27110
|
|
19 C 2 X 0.52339 0.47398
|
|
20 C 2 Y 0.71868 0.63601
|
|
21 C 2 Z 0.74967 0.66259
|
|
22 C 2 X 0.41603 0.43860
|
|
23 C 2 Y 0.17752 0.31241
|
|
24 C 2 Z 0.13026 0.30442
|
|
25 C 2 XX 0.02997 0.08492
|
|
26 C 2 YY 0.01431 0.19946
|
|
27 C 2 ZZ 0.01242 0.20254
|
|
28 C 2 XY 0.01269 0.02220
|
|
29 C 2 XZ 0.03960 0.02855
|
|
30 C 2 YZ 0.00000 0.09119
|
|
31 C 3 S 2.00401 1.86996
|
|
32 C 3 S 0.67152 0.48707
|
|
33 C 3 S 0.39838 0.27110
|
|
34 C 3 X 0.52339 0.47398
|
|
35 C 3 Y 0.71868 0.63601
|
|
36 C 3 Z 0.74967 0.66259
|
|
37 C 3 X 0.41603 0.43860
|
|
38 C 3 Y 0.17752 0.31241
|
|
39 C 3 Z 0.13026 0.30442
|
|
40 C 3 XX 0.02997 0.08492
|
|
41 C 3 YY 0.01431 0.19946
|
|
42 C 3 ZZ 0.01242 0.20254
|
|
43 C 3 XY 0.01269 0.02220
|
|
44 C 3 XZ 0.03960 0.02855
|
|
45 C 3 YZ 0.00000 0.09119
|
|
46 C 4 S 2.00401 1.86996
|
|
47 C 4 S 0.67152 0.48707
|
|
48 C 4 S 0.39838 0.27110
|
|
49 C 4 X 0.52339 0.47398
|
|
50 C 4 Y 0.71868 0.63601
|
|
51 C 4 Z 0.74967 0.66259
|
|
52 C 4 X 0.41603 0.43860
|
|
53 C 4 Y 0.17752 0.31241
|
|
54 C 4 Z 0.13026 0.30442
|
|
55 C 4 XX 0.02997 0.08492
|
|
56 C 4 YY 0.01431 0.19946
|
|
57 C 4 ZZ 0.01242 0.20254
|
|
58 C 4 XY 0.01269 0.02220
|
|
59 C 4 XZ 0.03960 0.02855
|
|
60 C 4 YZ 0.00000 0.09119
|
|
61 N 5 S 2.00376 1.89364
|
|
62 N 5 S 0.78126 0.56638
|
|
63 N 5 S 0.77804 0.38904
|
|
64 N 5 X 0.56218 0.50942
|
|
65 N 5 Y 0.75056 0.66945
|
|
66 N 5 Z 0.96511 0.91574
|
|
67 N 5 X 0.48311 0.50583
|
|
68 N 5 Y 0.29619 0.38244
|
|
69 N 5 Z 0.62283 0.61119
|
|
70 N 5 XX 0.00572 0.14390
|
|
71 N 5 YY 0.00701 0.19223
|
|
72 N 5 ZZ 0.00788 0.16374
|
|
73 N 5 XY 0.00737 0.01732
|
|
74 N 5 XZ 0.02046 0.00742
|
|
75 N 5 YZ 0.00000 0.03744
|
|
76 N 6 S 2.00376 1.89364
|
|
77 N 6 S 0.78126 0.56638
|
|
78 N 6 S 0.77804 0.38904
|
|
79 N 6 X 0.56218 0.50942
|
|
80 N 6 Y 0.75056 0.66945
|
|
81 N 6 Z 0.96511 0.91574
|
|
82 N 6 X 0.48311 0.50583
|
|
83 N 6 Y 0.29619 0.38244
|
|
84 N 6 Z 0.62283 0.61119
|
|
85 N 6 XX 0.00572 0.14390
|
|
86 N 6 YY 0.00701 0.19223
|
|
87 N 6 ZZ 0.00788 0.16374
|
|
88 N 6 XY 0.00737 0.01732
|
|
89 N 6 XZ 0.02046 0.00742
|
|
90 N 6 YZ 0.00000 0.03744
|
|
91 H 7 S 0.76369 0.60293
|
|
92 H 7 S 0.16052 0.23798
|
|
93 H 7 X 0.00519 0.01667
|
|
94 H 7 Y 0.01753 0.03385
|
|
95 H 7 Z 0.00888 0.02097
|
|
96 H 8 S 0.76369 0.60293
|
|
97 H 8 S 0.16052 0.23798
|
|
98 H 8 X 0.00519 0.01667
|
|
99 H 8 Y 0.01753 0.03385
|
|
100 H 8 Z 0.00888 0.02097
|
|
101 H 9 S 0.76369 0.60293
|
|
102 H 9 S 0.16052 0.23798
|
|
103 H 9 X 0.00519 0.01667
|
|
104 H 9 Y 0.01753 0.03385
|
|
105 H 9 Z 0.00888 0.02097
|
|
106 H 10 S 0.76369 0.60293
|
|
107 H 10 S 0.16052 0.23798
|
|
108 H 10 X 0.00519 0.01667
|
|
109 H 10 Y 0.01753 0.03385
|
|
110 H 10 Z 0.00888 0.02097
|
|
|
|
----- MULLIKEN ATOMIC OVERLAP POPULATIONS -----
|
|
(OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2)
|
|
|
|
1 2 3 4 5
|
|
|
|
1 4.6291585
|
|
2 -0.1104523 4.6291585
|
|
3 0.5423651 -0.0251106 4.6291585
|
|
4 -0.0251106 0.5423651 -0.1104523 4.6291585
|
|
5 0.5340816 0.5340816 -0.0574253 -0.0574253 6.3853713
|
|
6 -0.0574253 -0.0574253 0.5340816 0.5340816 -0.0093354
|
|
7 0.4237315 0.0031480 -0.0411247 0.0000864 -0.0225272
|
|
8 0.0031480 0.4237315 0.0000864 -0.0411247 -0.0225272
|
|
9 -0.0411247 0.0000864 0.4237315 0.0031480 0.0035925
|
|
10 0.0000864 -0.0411247 0.0031480 0.4237315 0.0035925
|
|
|
|
6 7 8 9 10
|
|
|
|
6 6.3853713
|
|
7 0.0035925 0.5928323
|
|
8 0.0035925 -0.0002431 0.5928323
|
|
9 -0.0225272 -0.0037593 0.0000660 0.5928323
|
|
10 -0.0225272 0.0000660 -0.0037593 -0.0002431 0.5928323
|
|
|
|
TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS
|
|
ATOM MULL.POP. CHARGE LOW.POP. CHARGE
|
|
1 C 5.898458 0.101542 6.084998 -0.084998
|
|
2 C 5.898458 0.101542 6.084998 -0.084998
|
|
3 C 5.898458 0.101542 6.084998 -0.084998
|
|
4 C 5.898458 0.101542 6.084998 -0.084998
|
|
5 N 7.291479 -0.291479 7.005187 -0.005187
|
|
6 N 7.291479 -0.291479 7.005187 -0.005187
|
|
7 H 0.955802 0.044198 0.912409 0.087591
|
|
8 H 0.955802 0.044198 0.912409 0.087591
|
|
9 H 0.955802 0.044198 0.912409 0.087591
|
|
10 H 0.955802 0.044198 0.912409 0.087591
|
|
|
|
MULLIKEN SPHERICAL HARMONIC POPULATIONS
|
|
ATOM S P D F G H I TOTAL
|
|
1 C 3.07 2.72 0.11 0.00 0.00 0.00 0.00 5.90
|
|
2 C 3.07 2.72 0.11 0.00 0.00 0.00 0.00 5.90
|
|
3 C 3.07 2.72 0.11 0.00 0.00 0.00 0.00 5.90
|
|
4 C 3.07 2.72 0.11 0.00 0.00 0.00 0.00 5.90
|
|
5 N 3.56 3.68 0.05 0.00 0.00 0.00 0.00 7.29
|
|
6 N 3.56 3.68 0.05 0.00 0.00 0.00 0.00 7.29
|
|
7 H 0.92 0.03 0.00 0.00 0.00 0.00 0.00 0.96
|
|
8 H 0.92 0.03 0.00 0.00 0.00 0.00 0.00 0.96
|
|
9 H 0.92 0.03 0.00 0.00 0.00 0.00 0.00 0.96
|
|
10 H 0.92 0.03 0.00 0.00 0.00 0.00 0.00 0.96
|
|
|
|
-------------------------------
|
|
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 3 1.392 1.415 1 4 2.651 0.100 1 5 1.336 1.497
|
|
1 7 1.079 0.986 2 3 2.651 0.100 2 4 1.392 1.415
|
|
2 5 1.336 1.497 2 8 1.079 0.986 3 6 1.336 1.497
|
|
3 9 1.079 0.986 4 6 1.336 1.497 4 10 1.079 0.986
|
|
5 6 2.822 0.076
|
|
|
|
TOTAL BONDED FREE
|
|
ATOM VALENCE VALENCE VALENCE
|
|
1 C 3.982 3.982 -0.000
|
|
2 C 3.982 3.982 0.000
|
|
3 C 3.982 3.982 -0.000
|
|
4 C 3.982 3.982 0.000
|
|
5 N 3.086 3.086 -0.000
|
|
6 N 3.086 3.086 -0.000
|
|
7 H 0.991 0.991 -0.000
|
|
8 H 0.991 0.991 -0.000
|
|
9 H 0.991 0.991 0.000
|
|
10 H 0.991 0.991 -0.000
|
|
|
|
---------------------
|
|
ELECTROSTATIC MOMENTS
|
|
---------------------
|
|
|
|
POINT 1 X Y Z (BOHR) CHARGE
|
|
0.000000 0.000000 0.000000 -0.00 (A.U.)
|
|
DX DY DZ /D/ (DEBYE)
|
|
0.000000 -0.000000 -0.000000 0.000000
|
|
...... END OF PROPERTY EVALUATION ......
|
|
STEP CPU TIME = 0.02 TOTAL CPU TIME = 4.2 ( 0.1 MIN)
|
|
TOTAL WALL CLOCK TIME= 4.4 SECONDS, CPU UTILIZATION IS 95.19%
|
|
|
|
---------------------------
|
|
COUPLED CLUSTER CALCULATION
|
|
---------------------------
|
|
CCTYP =CR-CCL
|
|
TOTAL NUMBER OF MOS = 104
|
|
NUMBER OF OCCUPIED MOS = 21
|
|
NUMBER OF FROZEN CORE MOS = 6
|
|
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 = 6
|
|
NUMBER OF OCCUPIED MOLECULAR ORBITALS = 104
|
|
TOTAL NUMBER OF MOLECULAR ORBITALS = 104
|
|
TOTAL NUMBER OF ATOMIC ORBITALS = 110
|
|
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 = -321.9726354040
|
|
|
|
PLAN A: REQUIREMENTS FOR FULLY IN-MEMORY TRANSFORMATION:
|
|
# OF WORDS AVAILABLE = 40000000
|
|
# OF WORDS NEEDED = 65932622
|
|
|
|
PLAN B: REQUIREMENTS FOR THE SEGMENTED TRANSFORMATION:
|
|
MINIMUM= 792272 WORDS FOR 1 MOLECULAR ORBITAL PER PASS
|
|
MAXIMUM= 65932622 WORDS FOR ALL MOLECULAR ORBITALS IN 1 PASS
|
|
( 671550 EXTRA WORDS INCLUDES 1 EXTRA ORBITAL/PASS)
|
|
THIS RUN USES= 33026672 WORDS,
|
|
DISTRIBUTING 2 PASSES EACH CONTAINING 49 ORBITALS OVER 1 PROCESSORS.
|
|
|
|
CHOOSING SEGMENTED PARTIAL TRANSFORMATION...
|
|
PASS # 1 TOOK 2.78 SECONDS.
|
|
PASS # 2 TOOK 3.52 SECONDS.
|
|
TOTAL NUMBER OF TRANSFORMED 2E- INTEGRALS KEPT = 1528736
|
|
... END OF INTEGRAL TRANSFORMATION ...
|
|
STEP CPU TIME = 6.44 TOTAL CPU TIME = 10.6 ( 0.2 MIN)
|
|
TOTAL WALL CLOCK TIME= 10.9 SECONDS, CPU UTILIZATION IS 97.34%
|
|
|
|
CCTYP=CR-CCL CALCULATION REQUIRES CONVERGED GROUND STATE CCSD AMPLTUDES.
|
|
|
|
-----------------------
|
|
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
|
|
|
|
THE FOLLOWING ENERGY WILL BE CONSIDERED THE HIGHEST LEVEL: CCSD
|
|
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 39483303 WORDS.
|
|
THE MINIMUM MEMORY TO ACCOMPLISH SORTING IS 9178592 WORDS.
|
|
1528736 NON-ZERO TRANSFORMED 2E- INTEGRALS WERE SORTED INTO FILE 72:
|
|
1138 [IJ|KL] TYPE, 20473 [AJ|KL] TYPE,
|
|
56142 [AB|IJ] TYPE, 103045 [IA|BJ] TYPE,
|
|
564375 [AB|CI] TYPE, 783563 [AB|CD] TYPE.
|
|
TRANSFORMED INTEGRAL FILE 9 WAS READ 4 TIMES.
|
|
....... DONE WITH CC INTEGRAL PREPARATION .......
|
|
STEP CPU TIME = 1.50 TOTAL CPU TIME = 12.1 ( 0.2 MIN)
|
|
TOTAL WALL CLOCK TIME= 12.4 SECONDS, CPU UTILIZATION IS 97.35%
|
|
|
|
MEMORY REQUIRED FOR THE CCSD ITERATIONS IS 15690291 WORDS.
|
|
ITER: 1 CCSD CORR. ENERGY: -0.8298968309 CONV.: 1.7240E-02
|
|
ITER: 2 CCSD CORR. ENERGY: -0.8508856781 CONV.: -1.0460E-02
|
|
ITER: 3 CCSD CORR. ENERGY: -0.8519223739 CONV.: -3.2848E-03
|
|
ITER: 4 CCSD CORR. ENERGY: -0.8541557325 CONV.: -1.9589E-02
|
|
ITER: 5 CCSD CORR. ENERGY: -0.8542555313 CONV.: -1.9295E-02
|
|
ITER: 6 CCSD CORR. ENERGY: -0.8557095376 CONV.: -1.5152E-02
|
|
ITER: 7 CCSD CORR. ENERGY: -0.8602468107 CONV.: -2.1066E-03
|
|
ITER: 8 CCSD CORR. ENERGY: -0.8610103444 CONV.: 4.4556E-04
|
|
ITER: 9 CCSD CORR. ENERGY: -0.8610191917 CONV.: 9.5850E-05
|
|
ITER: 10 CCSD CORR. ENERGY: -0.8610298957 CONV.: 4.8623E-05
|
|
ITER: 11 CCSD CORR. ENERGY: -0.8610275331 CONV.: 9.4390E-06
|
|
ITER: 12 CCSD CORR. ENERGY: -0.8610287350 CONV.: -3.4345E-06
|
|
ITER: 13 CCSD CORR. ENERGY: -0.8610284542 CONV.: 1.5055E-06
|
|
ITER: 14 CCSD CORR. ENERGY: -0.8610284742 CONV.: 5.6060E-07
|
|
ITER: 15 CCSD CORR. ENERGY: -0.8610284853 CONV.: 2.0704E-07
|
|
ITER: 16 CCSD CORR. ENERGY: -0.8610284855 CONV.: 7.6005E-08
|
|
ITER: 17 CCSD CORR. ENERGY: -0.8610284885 CONV.: 7.6005E-08
|
|
|
|
THE CCSD ITERATIONS HAVE CONVERGED
|
|
|
|
MBPT(2) CORRELATION ENERGY: -0.8346177006
|
|
CCSD CORRELATION ENERGY: -0.8610284885
|
|
|
|
T1 DIAGNOSTIC = 0.01113933
|
|
NORM OF THE T1 VECTOR= 0.06101265
|
|
NORM OF THE T2 VECTOR= 0.51534094
|
|
|
|
THE FIVE LARGEST T1 AMPLITUDES ARE:
|
|
T1 AMPLITUDE IS -0.024401 FOR I= 21 -> A= 39
|
|
T1 AMPLITUDE IS -0.018067 FOR I= 19 -> A= 56
|
|
T1 AMPLITUDE IS 0.017353 FOR I= 19 -> A= 41
|
|
T1 AMPLITUDE IS 0.014782 FOR I= 20 -> A= 24
|
|
T1 AMPLITUDE IS -0.014305 FOR I= 16 -> A= 37
|
|
|
|
THE FIVE LARGEST SPIN-UNIQUE T2 AMPLITUDES ARE:
|
|
T2 AMPLITUDE IS -0.093580 FOR I,J= 19 19 -> A,B= 22 22
|
|
T2 AMPLITUDE IS -0.092306 FOR I,J= 21 21 -> A,B= 23 23
|
|
T2 AMPLITUDE IS 0.051415 FOR I,J= 19 21 -> A,B= 23 22
|
|
T2 AMPLITUDE IS 0.043344 FOR I,J= 16 19 -> A,B= 22 28
|
|
T2 AMPLITUDE IS -0.041678 FOR I,J= 21 21 -> A,B= 22 22
|
|
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 = 62.50 TOTAL CPU TIME = 74.6 ( 1.2 MIN)
|
|
TOTAL WALL CLOCK TIME= 75.4 SECONDS, CPU UTILIZATION IS 98.99%
|
|
|
|
SUMMARY OF RESULTS
|
|
|
|
REFERENCE ENERGY: -262.7030109460
|
|
MBPT(2) ENERGY: -263.5376286466 CORR.E= -0.8346177006
|
|
CCSD ENERGY: -263.5640394345 CORR.E= -0.8610284885
|
|
|
|
THE GROUND STATE CCSD HAS CONVERGED, NOW ENTERING THE EOMCCSD PROGRAM TO
|
|
CALCULATE EXCITED STATE(S) AND/OR PROPERTIES AND/OR CR-CC(2,3) ENERGIES...
|
|
|
|
|
|
--------------------------
|
|
EQUATION-OF-MOTION PROGRAM
|
|
--------------------------
|
|
|
|
-------------------------------------------------------
|
|
K.KOWALSKI, M.WLOCH, P.PIECUCH, S.A.KUCHARSKI, M.MUSIAL
|
|
-------------------------------------------------------
|
|
|
|
CARRYING OUT CR-CCL CALCULATION.
|
|
MEMORY REQUIRED FOR EOMCCSD INTERMEDIATES (INTQUA ) IS 10699862 WORDS.
|
|
MEMORY REQUIRED FOR EOMCCSD INTERMEDIATES (INTRIPL) IS 19276667 WORDS.
|
|
MEMORY REQUIRED FOR EOMCCSD INTERMEDIATES (INTRIP ) IS 10979987 WORDS.
|
|
THERE IS ENOUGH MEMORY TO RUN THE MORE EFFICIENT INTRIPL INSTEAD OF INTRIP.
|
|
MEMORY REQUIRED FOR EOMCCSD INTERMEDIATES (INTRIH ) IS 11260112 WORDS.
|
|
MEMORY USAGE BY WDEX: 10699862 NEEDED, 39999902 AVAILABLE
|
|
MEMORY USAGE BY INTQUAT2: 13799912 NEEDED, 39999902 AVAILABLE
|
|
MEMORY USAGE BY BAR3: 3447405 NEEDED, 39999902 AVAILABLE
|
|
MEMORY USAGE BY DENR3: 2196367 NEEDED, 39999902 AVAILABLE
|
|
MEMORY USAGE BY DENCI3: 2189155 NEEDED, 39999902 AVAILABLE
|
|
MEMORY USAGE BY EXTIB: 4651320 NEEDED, 39999902 AVAILABLE
|
|
MEMORY USAGE BY LAMBDIIS: 21561973 NEEDED, 39999902 AVAILABLE
|
|
|
|
SOLVING FOR THE GROUND STATE'S LAMBDA VECTOR (LEFT EIGENSTATE) USING DIIS
|
|
|
|
ITR CONVERG.
|
|
1 0.030611216
|
|
2 0.005824014
|
|
3 0.001886348
|
|
4 0.000547650
|
|
5 0.000213382
|
|
6 0.000101916
|
|
7 0.000030486
|
|
8 0.000007633
|
|
9 0.000002164
|
|
10 0.000001113
|
|
11 0.000000319
|
|
12 0.000000103
|
|
13 0.000000041
|
|
SYMMETRY OF THE GROUND STATE LEFT EIGENSTATE: A
|
|
THE LARGEST LA1 AND LA2 AMPLITUDES FOR THIS ROOT ARE
|
|
LA2= -0.0878450670 FOR I,J -> A,B = 13 13 16 16
|
|
LA2= -0.0872503361 FOR I,J -> A,B = 15 15 17 17
|
|
MEMORY USAGE BY DAVPR: 15356827 NEEDED, 39999902 AVAILABLE
|
|
MEMORY USAGE BY D.M. CALC.: 6890406 NEEDED, 39999902 AVAILABLE
|
|
|
|
|
|
GROUND STATE CCSD PROPERTIES
|
|
----------------------------
|
|
|
|
X-COMPONENT Y-COMPONENT Z-COMPONENT
|
|
----------- ----------- -----------
|
|
---------------------------------------------------------------------
|
|
CCSD DIPOLE MOM. 0.000000000 0.000000000 0.000000000
|
|
---------------------------------------------------------------------
|
|
THE LEFT/RIGHT NATURAL ORBITALS HAVE OCCUPATION NUMBERS
|
|
1.9814 1.9788 1.9750 1.9699 1.9680 1.9666 1.9583 1.9621 1.9602 1.9455
|
|
1.9552 1.9598 1.9171 1.9528 1.9135 0.0799 0.0654 0.0240 0.0206 0.0172
|
|
0.0188 0.0407 0.0293 0.0301 0.0244 0.0286 0.0250 0.0073 0.0083 0.0101
|
|
0.0075 0.0079 0.0079 0.0102 0.0068 0.0002 0.0125 0.0036 0.0002 0.0002
|
|
0.0182 0.0001 0.0125 0.0078 0.0064 0.0065 0.0011 0.0055 0.0002 0.0031
|
|
0.0034 0.0079 0.0041 0.0029 0.0001 0.0049 0.0057 0.0056 0.0055 0.0024
|
|
0.0017 0.0018 0.0015 0.0032 0.0008 0.0031 0.0024 0.0010 0.0009 0.0007
|
|
0.0019 0.0005 0.0009 0.0001 0.0013 0.0010 0.0013 0.0023 0.0005 0.0006
|
|
0.0007 0.0034 0.0011 0.0008 0.0004 0.0017 0.0006 0.0005 0.0013 0.0010
|
|
0.0011 0.0005 0.0029 0.0002 0.0003 0.0003 0.0001 0.0005
|
|
THERE ARE 12.00 UNCORRELATED E- IN FILLED ORBITALS
|
|
THERE ARE 29.36 REAL E- IN PRINCIPAL NATURAL ORBITALS ( 0.0 IMAG. E-)
|
|
THERE ARE 0.64 REAL E- IN SECONDARY NATURAL ORBITALS ( 0.0 IMAG. E-)
|
|
SAVING DENSITY MATRIX FOR STATE IROOT= 1 0 FOR PROPERTIES.
|
|
|
|
RIGHT EOM-CC NATURAL ORBITALS
|
|
-----------------------------
|
|
NOTE: LEFT NATURAL ORBITALS ARE NOT IDENTICAL TO THE RIGHT,
|
|
BUT ARE NOT PRINTED OUT.
|
|
|
|
1 2 3 4 5
|
|
2.0000 2.0000 2.0000 2.0000 2.0000
|
|
A A A A A
|
|
1 C 1 S 0.000125 0.000048 0.500894 0.500806 0.501090
|
|
2 C 1 S 0.000139 -0.000030 0.002012 0.001872 0.002170
|
|
3 C 1 S 0.003901 0.001395 -0.001870 -0.001809 -0.001149
|
|
4 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
5 C 1 Y -0.000039 0.000066 -0.000233 -0.000288 -0.000263
|
|
6 C 1 Z -0.000075 0.000083 0.000111 0.000265 0.000121
|
|
7 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
8 C 1 Y -0.002733 -0.000805 0.000322 -0.000744 -0.002125
|
|
9 C 1 Z -0.000772 0.000143 0.000662 -0.000126 -0.000129
|
|
10 C 1 XX 0.000123 0.000075 -0.000146 -0.000278 -0.000675
|
|
11 C 1 YY -0.000229 -0.000100 0.000057 0.000269 0.000352
|
|
12 C 1 ZZ 0.000106 0.000026 0.000089 0.000009 0.000322
|
|
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 0.000534 0.000291 -0.000048 -0.000086 -0.000105
|
|
16 C 2 S 0.000125 0.000048 -0.500894 0.500806 0.501090
|
|
17 C 2 S 0.000139 -0.000030 -0.002012 0.001872 0.002170
|
|
18 C 2 S 0.003901 0.001395 0.001870 -0.001809 -0.001149
|
|
19 C 2 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
20 C 2 Y 0.000039 -0.000066 -0.000233 0.000288 0.000263
|
|
21 C 2 Z -0.000075 0.000083 -0.000111 0.000265 0.000121
|
|
22 C 2 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
23 C 2 Y 0.002733 0.000805 0.000322 0.000744 0.002125
|
|
24 C 2 Z -0.000772 0.000143 -0.000662 -0.000126 -0.000129
|
|
25 C 2 XX 0.000123 0.000075 0.000146 -0.000278 -0.000675
|
|
26 C 2 YY -0.000229 -0.000100 -0.000057 0.000269 0.000352
|
|
27 C 2 ZZ 0.000106 0.000026 -0.000089 0.000009 0.000322
|
|
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 -0.000534 -0.000291 -0.000048 0.000086 0.000105
|
|
31 C 3 S -0.000125 0.000048 0.500894 0.500806 -0.501090
|
|
32 C 3 S -0.000139 -0.000030 0.002012 0.001872 -0.002170
|
|
33 C 3 S -0.003901 0.001395 -0.001870 -0.001809 0.001149
|
|
34 C 3 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
35 C 3 Y 0.000039 0.000066 -0.000233 -0.000288 0.000263
|
|
36 C 3 Z -0.000075 -0.000083 -0.000111 -0.000265 0.000121
|
|
37 C 3 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
38 C 3 Y 0.002733 -0.000805 0.000322 -0.000744 0.002125
|
|
39 C 3 Z -0.000772 -0.000143 -0.000662 0.000126 -0.000129
|
|
40 C 3 XX -0.000123 0.000075 -0.000146 -0.000278 0.000675
|
|
41 C 3 YY 0.000229 -0.000100 0.000057 0.000269 -0.000352
|
|
42 C 3 ZZ -0.000106 0.000026 0.000089 0.000009 -0.000322
|
|
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 0.000534 -0.000291 0.000048 0.000086 -0.000105
|
|
46 C 4 S -0.000125 0.000048 -0.500894 0.500806 -0.501090
|
|
47 C 4 S -0.000139 -0.000030 -0.002012 0.001872 -0.002170
|
|
48 C 4 S -0.003901 0.001395 0.001870 -0.001809 0.001149
|
|
49 C 4 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
50 C 4 Y -0.000039 -0.000066 -0.000233 0.000288 -0.000263
|
|
51 C 4 Z -0.000075 -0.000083 0.000111 -0.000265 0.000121
|
|
52 C 4 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
53 C 4 Y -0.002733 0.000805 0.000322 0.000744 -0.002125
|
|
54 C 4 Z -0.000772 -0.000143 0.000662 0.000126 -0.000129
|
|
55 C 4 XX -0.000123 0.000075 0.000146 -0.000278 0.000675
|
|
56 C 4 YY 0.000229 -0.000100 -0.000057 0.000269 -0.000352
|
|
57 C 4 ZZ -0.000106 0.000026 -0.000089 0.000009 -0.000322
|
|
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 -0.000534 0.000291 0.000048 -0.000086 0.000105
|
|
61 N 5 S 0.708600 0.708299 0.000000 -0.000035 0.000146
|
|
62 N 5 S 0.002528 0.001959 0.000000 0.000469 0.000790
|
|
63 N 5 S -0.008288 -0.005562 0.000000 -0.001781 -0.004122
|
|
64 N 5 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
65 N 5 Y 0.000000 0.000000 0.000141 0.000000 0.000000
|
|
66 N 5 Z -0.001595 -0.001505 0.000000 -0.000063 -0.000013
|
|
67 N 5 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
68 N 5 Y 0.000000 0.000000 -0.001027 0.000000 0.000000
|
|
69 N 5 Z 0.002576 0.001765 0.000000 0.001062 0.001646
|
|
70 N 5 XX -0.000253 -0.000222 0.000000 0.000319 0.000430
|
|
71 N 5 YY 0.000222 0.000190 0.000000 -0.000248 -0.000315
|
|
72 N 5 ZZ 0.000031 0.000032 0.000000 -0.000071 -0.000115
|
|
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 0.000074 0.000000 0.000000
|
|
76 N 6 S -0.708600 0.708299 0.000000 -0.000035 -0.000146
|
|
77 N 6 S -0.002528 0.001959 0.000000 0.000469 -0.000790
|
|
78 N 6 S 0.008288 -0.005562 0.000000 -0.001781 0.004122
|
|
79 N 6 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
80 N 6 Y 0.000000 0.000000 0.000141 0.000000 0.000000
|
|
81 N 6 Z -0.001595 0.001505 0.000000 0.000063 -0.000013
|
|
82 N 6 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
83 N 6 Y 0.000000 0.000000 -0.001027 0.000000 0.000000
|
|
84 N 6 Z 0.002576 -0.001765 0.000000 -0.001062 0.001646
|
|
85 N 6 XX 0.000253 -0.000222 0.000000 0.000319 -0.000430
|
|
86 N 6 YY -0.000222 0.000190 0.000000 -0.000248 0.000315
|
|
87 N 6 ZZ -0.000031 0.000032 0.000000 -0.000071 0.000115
|
|
88 N 6 XY 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
89 N 6 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
90 N 6 YZ 0.000000 0.000000 -0.000074 0.000000 0.000000
|
|
91 H 7 S -0.000016 -0.000132 -0.000292 -0.000116 -0.000088
|
|
92 H 7 S 0.000668 0.000157 0.000362 0.000938 0.001086
|
|
93 H 7 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
94 H 7 Y 0.000193 0.000097 0.000164 0.000191 0.000329
|
|
95 H 7 Z -0.000068 -0.000057 -0.000005 0.000023 0.000163
|
|
96 H 8 S -0.000016 -0.000132 0.000292 -0.000116 -0.000088
|
|
97 H 8 S 0.000668 0.000157 -0.000362 0.000938 0.001086
|
|
98 H 8 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
99 H 8 Y -0.000193 -0.000097 0.000164 -0.000191 -0.000329
|
|
100 H 8 Z -0.000068 -0.000057 0.000005 0.000023 0.000163
|
|
101 H 9 S 0.000016 -0.000132 -0.000292 -0.000116 0.000088
|
|
102 H 9 S -0.000668 0.000157 0.000362 0.000938 -0.001086
|
|
103 H 9 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
104 H 9 Y -0.000193 0.000097 0.000164 0.000191 -0.000329
|
|
105 H 9 Z -0.000068 0.000057 0.000005 -0.000023 0.000163
|
|
106 H 10 S 0.000016 -0.000132 0.000292 -0.000116 0.000088
|
|
107 H 10 S -0.000668 0.000157 -0.000362 0.000938 -0.001086
|
|
108 H 10 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
109 H 10 Y 0.000193 -0.000097 0.000164 -0.000191 0.000329
|
|
110 H 10 Z -0.000068 0.000057 -0.000005 -0.000023 0.000163
|
|
|
|
6 7 8 9 10
|
|
2.0000 1.9814 1.9788 1.9750 1.9699
|
|
A A A A A
|
|
1 C 1 S -0.501265 -0.010331 -0.008283 0.012057 0.003039
|
|
2 C 1 S -0.002435 0.164141 0.100207 -0.215082 -0.125029
|
|
3 C 1 S 0.005578 0.076840 0.034263 -0.118666 -0.061095
|
|
4 C 1 X 0.000000 -0.000000 0.000000 0.000000 -0.000000
|
|
5 C 1 Y 0.000180 -0.047316 -0.040128 -0.034297 -0.041877
|
|
6 C 1 Z -0.000108 -0.016700 0.076550 0.043764 0.135913
|
|
7 C 1 X 0.000000 0.000000 -0.000000 -0.000000 0.000000
|
|
8 C 1 Y 0.000199 -0.002018 -0.014133 -0.003240 -0.014313
|
|
9 C 1 Z -0.003107 -0.009348 0.025955 0.028655 0.039074
|
|
10 C 1 XX 0.000514 -0.008768 -0.005450 0.007135 0.002845
|
|
11 C 1 YY -0.000196 0.004258 0.010170 0.004509 0.002178
|
|
12 C 1 ZZ -0.000318 0.004509 -0.004719 -0.011643 -0.005023
|
|
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 0.000018 -0.008641 -0.015684 0.003383 -0.013955
|
|
16 C 2 S 0.501265 -0.010331 -0.008283 -0.012057 0.003039
|
|
17 C 2 S 0.002435 0.164141 0.100207 0.215082 -0.125029
|
|
18 C 2 S -0.005578 0.076840 0.034263 0.118666 -0.061095
|
|
19 C 2 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
20 C 2 Y 0.000180 0.047316 0.040128 -0.034297 0.041877
|
|
21 C 2 Z 0.000108 -0.016700 0.076550 -0.043764 0.135913
|
|
22 C 2 X 0.000000 0.000000 -0.000000 -0.000000 -0.000000
|
|
23 C 2 Y 0.000199 0.002018 0.014133 -0.003240 0.014313
|
|
24 C 2 Z 0.003107 -0.009348 0.025955 -0.028655 0.039074
|
|
25 C 2 XX -0.000514 -0.008768 -0.005450 -0.007135 0.002845
|
|
26 C 2 YY 0.000196 0.004258 0.010170 -0.004509 0.002178
|
|
27 C 2 ZZ 0.000318 0.004509 -0.004719 0.011643 -0.005023
|
|
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 0.000018 0.008641 0.015684 0.003383 0.013955
|
|
31 C 3 S 0.501265 -0.010331 0.008283 0.012057 0.003039
|
|
32 C 3 S 0.002435 0.164141 -0.100207 -0.215082 -0.125029
|
|
33 C 3 S -0.005578 0.076840 -0.034263 -0.118666 -0.061095
|
|
34 C 3 X 0.000000 0.000000 -0.000000 -0.000000 0.000000
|
|
35 C 3 Y -0.000180 -0.047316 0.040128 -0.034297 -0.041877
|
|
36 C 3 Z -0.000108 0.016700 0.076550 -0.043764 -0.135913
|
|
37 C 3 X 0.000000 0.000000 0.000000 0.000000 -0.000000
|
|
38 C 3 Y -0.000199 -0.002018 0.014133 -0.003240 -0.014313
|
|
39 C 3 Z -0.003107 0.009348 0.025955 -0.028655 -0.039074
|
|
40 C 3 XX -0.000514 -0.008768 0.005450 0.007135 0.002845
|
|
41 C 3 YY 0.000196 0.004258 -0.010170 0.004509 0.002178
|
|
42 C 3 ZZ 0.000318 0.004509 0.004719 -0.011643 -0.005023
|
|
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 0.000018 0.008641 -0.015684 -0.003383 0.013955
|
|
46 C 4 S -0.501265 -0.010331 0.008283 -0.012057 0.003039
|
|
47 C 4 S -0.002435 0.164141 -0.100207 0.215082 -0.125029
|
|
48 C 4 S 0.005578 0.076840 -0.034263 0.118666 -0.061095
|
|
49 C 4 X 0.000000 -0.000000 -0.000000 -0.000000 -0.000000
|
|
50 C 4 Y -0.000180 0.047316 -0.040128 -0.034297 0.041877
|
|
51 C 4 Z 0.000108 0.016700 0.076550 0.043764 -0.135913
|
|
52 C 4 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
53 C 4 Y -0.000199 0.002018 -0.014133 -0.003240 0.014313
|
|
54 C 4 Z 0.003107 0.009348 0.025955 0.028655 -0.039074
|
|
55 C 4 XX 0.000514 -0.008768 0.005450 -0.007135 0.002845
|
|
56 C 4 YY -0.000196 0.004258 -0.010170 -0.004509 0.002178
|
|
57 C 4 ZZ -0.000318 0.004509 0.004719 0.011643 -0.005023
|
|
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 0.000018 -0.008641 0.015684 -0.003383 -0.013955
|
|
61 N 5 S 0.000000 -0.007891 -0.007778 -0.000000 0.001364
|
|
62 N 5 S 0.000000 0.223965 0.286949 -0.000000 0.226455
|
|
63 N 5 S 0.000000 0.192285 0.248038 -0.000000 0.238230
|
|
64 N 5 X 0.000000 0.000000 -0.000000 -0.000000 0.000000
|
|
65 N 5 Y -0.000173 -0.000000 -0.000000 -0.102663 -0.000000
|
|
66 N 5 Z 0.000000 -0.044089 0.019623 -0.000000 0.155016
|
|
67 N 5 X 0.000000 -0.000000 0.000000 0.000000 0.000000
|
|
68 N 5 Y 0.001918 -0.000000 -0.000000 -0.047338 -0.000000
|
|
69 N 5 Z 0.000000 0.002750 0.043359 -0.000000 0.125191
|
|
70 N 5 XX 0.000000 -0.006989 -0.004859 0.000000 0.005470
|
|
71 N 5 YY 0.000000 0.005573 0.009233 -0.000000 0.006503
|
|
72 N 5 ZZ 0.000000 0.001416 -0.004374 0.000000 -0.011972
|
|
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 -0.000177 0.000000 0.000000 0.013558 0.000000
|
|
76 N 6 S 0.000000 -0.007891 0.007778 0.000000 0.001364
|
|
77 N 6 S 0.000000 0.223965 -0.286949 0.000000 0.226455
|
|
78 N 6 S 0.000000 0.192285 -0.248038 0.000000 0.238230
|
|
79 N 6 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
80 N 6 Y 0.000173 0.000000 -0.000000 -0.102663 0.000000
|
|
81 N 6 Z 0.000000 0.044089 0.019623 -0.000000 -0.155016
|
|
82 N 6 X 0.000000 -0.000000 -0.000000 -0.000000 -0.000000
|
|
83 N 6 Y -0.001918 0.000000 -0.000000 -0.047338 0.000000
|
|
84 N 6 Z 0.000000 -0.002750 0.043359 -0.000000 -0.125191
|
|
85 N 6 XX 0.000000 -0.006989 0.004859 -0.000000 0.005470
|
|
86 N 6 YY 0.000000 0.005573 -0.009233 0.000000 0.006503
|
|
87 N 6 ZZ 0.000000 0.001416 0.004374 -0.000000 -0.011972
|
|
88 N 6 XY 0.000000 0.000000 -0.000000 -0.000000 0.000000
|
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89 N 6 XZ 0.000000 -0.000000 -0.000000 -0.000000 -0.000000
|
|
90 N 6 YZ -0.000177 0.000000 -0.000000 -0.013558 0.000000
|
|
91 H 7 S 0.000285 0.046100 0.051566 -0.115381 -0.057313
|
|
92 H 7 S -0.000040 0.001140 0.012023 -0.024483 -0.016294
|
|
93 H 7 X 0.000000 -0.000000 0.000000 0.000000 -0.000000
|
|
94 H 7 Y -0.000323 -0.006955 -0.007576 0.010946 0.003403
|
|
95 H 7 Z -0.000042 -0.003537 -0.001579 0.008266 0.004015
|
|
96 H 8 S -0.000285 0.046100 0.051566 0.115381 -0.057313
|
|
97 H 8 S 0.000040 0.001140 0.012023 0.024483 -0.016294
|
|
98 H 8 X 0.000000 -0.000000 0.000000 0.000000 0.000000
|
|
99 H 8 Y -0.000323 0.006955 0.007576 0.010946 -0.003403
|
|
100 H 8 Z 0.000042 -0.003537 -0.001579 -0.008266 0.004015
|
|
101 H 9 S -0.000285 0.046100 -0.051566 -0.115381 -0.057313
|
|
102 H 9 S 0.000040 0.001140 -0.012023 -0.024483 -0.016294
|
|
103 H 9 X 0.000000 -0.000000 -0.000000 -0.000000 0.000000
|
|
104 H 9 Y 0.000323 -0.006955 0.007576 0.010946 0.003403
|
|
105 H 9 Z -0.000042 0.003537 -0.001579 -0.008266 -0.004015
|
|
106 H 10 S 0.000285 0.046100 -0.051566 0.115381 -0.057313
|
|
107 H 10 S -0.000040 0.001140 -0.012023 0.024483 -0.016294
|
|
108 H 10 X 0.000000 -0.000000 -0.000000 -0.000000 -0.000000
|
|
109 H 10 Y 0.000323 0.006955 -0.007576 0.010946 -0.003403
|
|
110 H 10 Z 0.000042 0.003537 -0.001579 0.008266 -0.004015
|
|
|
|
11 12 13 14 15
|
|
1.9680 1.9666 1.9621 1.9602 1.9598
|
|
A A A A A
|
|
1 C 1 S -0.007077 -0.003423 0.000342 0.002247 0.000338
|
|
2 C 1 S 0.172712 0.036402 -0.062091 0.072156 -0.138651
|
|
3 C 1 S 0.159369 0.054324 -0.050530 0.067412 -0.135729
|
|
4 C 1 X 0.000000 -0.000000 0.000000 -0.000000 -0.000000
|
|
5 C 1 Y 0.038027 0.196086 -0.197741 -0.153916 0.035109
|
|
6 C 1 Z 0.114003 0.077211 -0.054076 -0.239908 -0.038931
|
|
7 C 1 X -0.000000 0.000000 -0.000000 0.000000 0.000000
|
|
8 C 1 Y -0.006639 0.056786 -0.038780 -0.067749 -0.065111
|
|
9 C 1 Z -0.007721 0.028124 -0.042200 -0.069348 0.055182
|
|
10 C 1 XX -0.003222 0.004371 -0.004990 -0.000292 -0.000405
|
|
11 C 1 YY 0.006593 -0.011551 0.011910 -0.012181 -0.021927
|
|
12 C 1 ZZ -0.003370 0.007181 -0.006920 0.012473 0.022332
|
|
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 -0.000988 -0.005597 -0.019031 0.000015 -0.011757
|
|
16 C 2 S 0.007077 -0.003423 0.000342 -0.002247 0.000338
|
|
17 C 2 S -0.172712 0.036402 -0.062091 -0.072156 -0.138651
|
|
18 C 2 S -0.159369 0.054324 -0.050530 -0.067412 -0.135729
|
|
19 C 2 X 0.000000 0.000000 0.000000 0.000000 -0.000000
|
|
20 C 2 Y 0.038027 -0.196086 0.197741 -0.153916 -0.035109
|
|
21 C 2 Z -0.114003 0.077211 -0.054076 0.239908 -0.038931
|
|
22 C 2 X -0.000000 -0.000000 -0.000000 0.000000 -0.000000
|
|
23 C 2 Y -0.006639 -0.056786 0.038780 -0.067749 0.065111
|
|
24 C 2 Z 0.007721 0.028124 -0.042200 0.069348 0.055182
|
|
25 C 2 XX 0.003222 0.004371 -0.004990 0.000292 -0.000405
|
|
26 C 2 YY -0.006593 -0.011551 0.011910 0.012181 -0.021927
|
|
27 C 2 ZZ 0.003370 0.007181 -0.006920 -0.012473 0.022332
|
|
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 -0.000988 0.005597 0.019031 0.000015 0.011757
|
|
31 C 3 S 0.007077 -0.003423 -0.000342 0.002247 -0.000338
|
|
32 C 3 S -0.172712 0.036402 0.062091 0.072156 0.138651
|
|
33 C 3 S -0.159369 0.054324 0.050530 0.067412 0.135729
|
|
34 C 3 X -0.000000 0.000000 -0.000000 0.000000 0.000000
|
|
35 C 3 Y -0.038027 0.196086 0.197741 -0.153916 -0.035109
|
|
36 C 3 Z 0.114003 -0.077211 -0.054076 0.239908 -0.038931
|
|
37 C 3 X 0.000000 -0.000000 0.000000 -0.000000 -0.000000
|
|
38 C 3 Y 0.006639 0.056786 0.038780 -0.067749 0.065111
|
|
39 C 3 Z -0.007721 -0.028124 -0.042200 0.069348 0.055182
|
|
40 C 3 XX 0.003222 0.004371 0.004990 -0.000292 0.000405
|
|
41 C 3 YY -0.006593 -0.011551 -0.011910 -0.012181 0.021927
|
|
42 C 3 ZZ 0.003370 0.007181 0.006920 0.012473 -0.022332
|
|
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 -0.000988 0.005597 -0.019031 -0.000015 -0.011757
|
|
46 C 4 S -0.007077 -0.003423 -0.000342 -0.002247 -0.000338
|
|
47 C 4 S 0.172712 0.036402 0.062091 -0.072156 0.138651
|
|
48 C 4 S 0.159369 0.054324 0.050530 -0.067412 0.135729
|
|
49 C 4 X -0.000000 -0.000000 -0.000000 0.000000 0.000000
|
|
50 C 4 Y -0.038027 -0.196086 -0.197741 -0.153916 0.035109
|
|
51 C 4 Z -0.114003 -0.077211 -0.054076 -0.239908 -0.038931
|
|
52 C 4 X 0.000000 0.000000 0.000000 0.000000 -0.000000
|
|
53 C 4 Y 0.006639 -0.056786 -0.038780 -0.067749 -0.065111
|
|
54 C 4 Z 0.007721 -0.028124 -0.042200 -0.069348 0.055182
|
|
55 C 4 XX -0.003222 0.004371 0.004990 0.000292 0.000405
|
|
56 C 4 YY 0.006593 -0.011551 -0.011910 0.012181 0.021927
|
|
57 C 4 ZZ -0.003370 0.007181 0.006920 -0.012473 -0.022332
|
|
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 -0.000988 -0.005597 0.019031 -0.000015 0.011757
|
|
61 N 5 S 0.000000 0.000959 -0.002205 -0.000000 0.006879
|
|
62 N 5 S 0.000000 -0.023526 0.101763 -0.000000 0.100973
|
|
63 N 5 S 0.000000 0.022137 0.106908 -0.000000 0.098459
|
|
64 N 5 X -0.000000 0.000000 0.000000 0.000000 -0.000000
|
|
65 N 5 Y 0.162664 -0.000000 -0.000000 0.010189 0.000000
|
|
66 N 5 Z 0.000000 0.179188 -0.174413 -0.000000 0.360042
|
|
67 N 5 X 0.000000 -0.000000 0.000000 -0.000000 -0.000000
|
|
68 N 5 Y 0.061468 -0.000000 -0.000000 -0.012486 0.000000
|
|
69 N 5 Z 0.000000 0.101060 -0.100262 -0.000000 0.271138
|
|
70 N 5 XX 0.000000 0.005841 -0.002961 -0.000000 0.014364
|
|
71 N 5 YY 0.000000 0.009526 -0.010712 0.000000 -0.002005
|
|
72 N 5 ZZ -0.000000 -0.015367 0.013674 0.000000 -0.012359
|
|
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 -0.012285 0.000000 0.000000 -0.012300 -0.000000
|
|
76 N 6 S -0.000000 0.000959 0.002205 0.000000 -0.006879
|
|
77 N 6 S 0.000000 -0.023526 -0.101763 0.000000 -0.100973
|
|
78 N 6 S 0.000000 0.022137 -0.106908 0.000000 -0.098459
|
|
79 N 6 X -0.000000 0.000000 0.000000 0.000000 -0.000000
|
|
80 N 6 Y -0.162664 0.000000 -0.000000 0.010189 0.000000
|
|
81 N 6 Z -0.000000 -0.179188 -0.174413 -0.000000 0.360042
|
|
82 N 6 X -0.000000 -0.000000 -0.000000 0.000000 0.000000
|
|
83 N 6 Y -0.061468 0.000000 -0.000000 -0.012486 0.000000
|
|
84 N 6 Z -0.000000 -0.101060 -0.100262 -0.000000 0.271138
|
|
85 N 6 XX 0.000000 0.005841 0.002961 0.000000 -0.014364
|
|
86 N 6 YY 0.000000 0.009526 0.010712 -0.000000 0.002005
|
|
87 N 6 ZZ -0.000000 -0.015367 -0.013674 -0.000000 0.012359
|
|
88 N 6 XY 0.000000 0.000000 -0.000000 0.000000 0.000000
|
|
89 N 6 XZ -0.000000 -0.000000 -0.000000 0.000000 0.000000
|
|
90 N 6 YZ -0.012285 0.000000 -0.000000 0.012300 0.000000
|
|
91 H 7 S 0.166205 0.161316 -0.193781 -0.170525 -0.086766
|
|
92 H 7 S 0.054552 0.033928 -0.064843 -0.066604 -0.007933
|
|
93 H 7 X 0.000000 -0.000000 0.000000 -0.000000 -0.000000
|
|
94 H 7 Y -0.012831 -0.011617 0.009823 0.008817 0.006528
|
|
95 H 7 Z -0.006894 -0.009068 0.010610 0.001485 0.000222
|
|
96 H 8 S -0.166205 0.161316 -0.193781 0.170525 -0.086766
|
|
97 H 8 S -0.054552 0.033928 -0.064843 0.066604 -0.007933
|
|
98 H 8 X 0.000000 0.000000 0.000000 -0.000000 0.000000
|
|
99 H 8 Y -0.012831 0.011617 -0.009823 0.008817 -0.006528
|
|
100 H 8 Z 0.006894 -0.009068 0.010610 -0.001485 0.000222
|
|
101 H 9 S -0.166205 0.161316 0.193781 -0.170525 0.086766
|
|
102 H 9 S -0.054552 0.033928 0.064843 -0.066604 0.007933
|
|
103 H 9 X -0.000000 0.000000 -0.000000 0.000000 0.000000
|
|
104 H 9 Y 0.012831 -0.011617 -0.009823 0.008817 -0.006528
|
|
105 H 9 Z -0.006894 0.009068 0.010610 -0.001485 0.000222
|
|
106 H 10 S 0.166205 0.161316 0.193781 0.170525 0.086766
|
|
107 H 10 S 0.054552 0.033928 0.064843 0.066604 0.007933
|
|
108 H 10 X -0.000000 -0.000000 -0.000000 -0.000000 0.000000
|
|
109 H 10 Y 0.012831 0.011617 0.009823 0.008817 0.006528
|
|
110 H 10 Z 0.006894 0.009068 0.010610 0.001485 0.000222
|
|
|
|
16 17 18 19 20
|
|
1.9583 1.9552 1.9528 1.9455 1.9171
|
|
A A A A A
|
|
1 C 1 S 0.001212 0.002568 -0.003769 0.000000 0.000000
|
|
2 C 1 S 0.024318 0.037208 0.012288 -0.000000 -0.000000
|
|
3 C 1 S 0.019245 0.010610 0.069768 0.000000 -0.000000
|
|
4 C 1 X -0.000000 -0.000000 0.000000 0.215155 0.161414
|
|
5 C 1 Y -0.189283 -0.229397 0.042324 -0.000000 -0.000000
|
|
6 C 1 Z 0.174699 0.039338 -0.263785 -0.000000 0.000000
|
|
7 C 1 X 0.000000 0.000000 0.000000 0.115313 0.120287
|
|
8 C 1 Y -0.066929 -0.086021 -0.013897 -0.000000 0.000000
|
|
9 C 1 Z 0.050586 0.019655 -0.073932 -0.000000 0.000000
|
|
10 C 1 XX -0.002538 -0.003134 0.001110 0.000000 0.000000
|
|
11 C 1 YY 0.002197 -0.003952 -0.024282 0.000000 0.000000
|
|
12 C 1 ZZ 0.000341 0.007086 0.023172 -0.000000 -0.000000
|
|
13 C 1 XY 0.000000 0.000000 -0.000000 -0.017678 -0.022083
|
|
14 C 1 XZ -0.000000 -0.000000 0.000000 -0.005182 0.018773
|
|
15 C 1 YZ -0.009069 -0.034024 -0.009371 0.000000 0.000000
|
|
16 C 2 S -0.001212 -0.002568 -0.003769 -0.000000 0.000000
|
|
17 C 2 S -0.024318 -0.037208 0.012288 -0.000000 0.000000
|
|
18 C 2 S -0.019245 -0.010610 0.069768 0.000000 -0.000000
|
|
19 C 2 X -0.000000 -0.000000 0.000000 0.215155 0.161414
|
|
20 C 2 Y -0.189283 -0.229397 -0.042324 -0.000000 0.000000
|
|
21 C 2 Z -0.174699 -0.039338 -0.263785 -0.000000 0.000000
|
|
22 C 2 X -0.000000 0.000000 0.000000 0.115313 0.120287
|
|
23 C 2 Y -0.066929 -0.086021 0.013897 0.000000 -0.000000
|
|
24 C 2 Z -0.050586 -0.019655 -0.073932 -0.000000 0.000000
|
|
25 C 2 XX 0.002538 0.003134 0.001110 0.000000 0.000000
|
|
26 C 2 YY -0.002197 0.003952 -0.024282 0.000000 0.000000
|
|
27 C 2 ZZ -0.000341 -0.007086 0.023172 -0.000000 -0.000000
|
|
28 C 2 XY -0.000000 -0.000000 0.000000 0.017678 0.022083
|
|
29 C 2 XZ -0.000000 -0.000000 0.000000 -0.005182 0.018773
|
|
30 C 2 YZ -0.009069 -0.034024 0.009371 -0.000000 -0.000000
|
|
31 C 3 S 0.001212 -0.002568 -0.003769 0.000000 -0.000000
|
|
32 C 3 S 0.024318 -0.037208 0.012288 0.000000 0.000000
|
|
33 C 3 S 0.019245 -0.010610 0.069768 -0.000000 0.000000
|
|
34 C 3 X 0.000000 0.000000 0.000000 0.215155 -0.161414
|
|
35 C 3 Y -0.189283 0.229397 0.042324 0.000000 0.000000
|
|
36 C 3 Z -0.174699 0.039338 0.263785 -0.000000 0.000000
|
|
37 C 3 X -0.000000 -0.000000 0.000000 0.115313 -0.120287
|
|
38 C 3 Y -0.066929 0.086021 -0.013897 0.000000 -0.000000
|
|
39 C 3 Z -0.050586 0.019655 0.073932 -0.000000 0.000000
|
|
40 C 3 XX -0.002538 0.003134 0.001110 -0.000000 -0.000000
|
|
41 C 3 YY 0.002197 0.003952 -0.024282 -0.000000 -0.000000
|
|
42 C 3 ZZ 0.000341 -0.007086 0.023172 0.000000 0.000000
|
|
43 C 3 XY 0.000000 0.000000 -0.000000 -0.017678 0.022083
|
|
44 C 3 XZ 0.000000 0.000000 -0.000000 0.005182 0.018773
|
|
45 C 3 YZ 0.009069 -0.034024 0.009371 0.000000 0.000000
|
|
46 C 4 S -0.001212 0.002568 -0.003769 0.000000 -0.000000
|
|
47 C 4 S -0.024318 0.037208 0.012288 0.000000 -0.000000
|
|
48 C 4 S -0.019245 0.010610 0.069768 -0.000000 0.000000
|
|
49 C 4 X -0.000000 -0.000000 0.000000 0.215155 -0.161414
|
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50 C 4 Y -0.189283 0.229397 -0.042324 -0.000000 -0.000000
|
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51 C 4 Z 0.174699 -0.039338 0.263785 -0.000000 0.000000
|
|
52 C 4 X -0.000000 -0.000000 -0.000000 0.115313 -0.120287
|
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53 C 4 Y -0.066929 0.086021 0.013897 -0.000000 0.000000
|
|
54 C 4 Z 0.050586 -0.019655 0.073932 -0.000000 0.000000
|
|
55 C 4 XX 0.002538 -0.003134 0.001110 -0.000000 -0.000000
|
|
56 C 4 YY -0.002197 -0.003952 -0.024282 -0.000000 -0.000000
|
|
57 C 4 ZZ -0.000341 0.007086 0.023172 0.000000 0.000000
|
|
58 C 4 XY -0.000000 -0.000000 0.000000 0.017678 -0.022083
|
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59 C 4 XZ 0.000000 0.000000 -0.000000 0.005182 0.018773
|
|
60 C 4 YZ 0.009069 -0.034024 -0.009371 -0.000000 -0.000000
|
|
61 N 5 S 0.000000 0.000000 0.000792 0.000000 0.000000
|
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62 N 5 S 0.000000 0.000000 0.022602 0.000000 0.000000
|
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63 N 5 S 0.000000 0.000000 0.082374 -0.000000 -0.000000
|
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64 N 5 X -0.000000 -0.000000 0.000000 0.250080 0.353161
|
|
65 N 5 Y 0.306999 0.296971 -0.000000 0.000000 0.000000
|
|
66 N 5 Z -0.000000 0.000000 0.299748 -0.000000 0.000000
|
|
67 N 5 X 0.000000 -0.000000 -0.000000 0.146679 0.235305
|
|
68 N 5 Y 0.118055 0.120487 -0.000000 0.000000 0.000000
|
|
69 N 5 Z -0.000000 0.000000 0.257166 0.000000 0.000000
|
|
70 N 5 XX -0.000000 -0.000000 0.012172 -0.000000 -0.000000
|
|
71 N 5 YY 0.000000 0.000000 -0.008926 0.000000 0.000000
|
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72 N 5 ZZ 0.000000 0.000000 -0.003245 -0.000000 -0.000000
|
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73 N 5 XY -0.000000 -0.000000 0.000000 0.000000 0.000000
|
|
74 N 5 XZ -0.000000 -0.000000 0.000000 -0.019709 -0.020622
|
|
75 N 5 YZ -0.019782 -0.021548 0.000000 -0.000000 0.000000
|
|
76 N 6 S -0.000000 0.000000 0.000792 0.000000 -0.000000
|
|
77 N 6 S -0.000000 0.000000 0.022602 -0.000000 -0.000000
|
|
78 N 6 S -0.000000 0.000000 0.082374 0.000000 0.000000
|
|
79 N 6 X -0.000000 -0.000000 0.000000 0.250080 -0.353161
|
|
80 N 6 Y 0.306999 -0.296971 0.000000 -0.000000 0.000000
|
|
81 N 6 Z -0.000000 -0.000000 -0.299748 -0.000000 0.000000
|
|
82 N 6 X 0.000000 0.000000 -0.000000 0.146679 -0.235305
|
|
83 N 6 Y 0.118055 -0.120487 0.000000 0.000000 -0.000000
|
|
84 N 6 Z -0.000000 -0.000000 -0.257166 0.000000 0.000000
|
|
85 N 6 XX 0.000000 0.000000 0.012172 0.000000 0.000000
|
|
86 N 6 YY -0.000000 -0.000000 -0.008926 -0.000000 -0.000000
|
|
87 N 6 ZZ -0.000000 0.000000 -0.003245 0.000000 0.000000
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21 22 23 24 25
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1.9135 0.0799 0.0654 0.0407 0.0301
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26 27 28 29 30
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0.0293 0.0286 0.0250 0.0244 0.0240
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109 H 10 Y 0.001122 -0.006762 -0.018032 -0.010121 -0.012964
|
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110 H 10 Z -0.017548 -0.004204 0.009241 0.020786 0.003515
|
|
|
|
31 32 33 34 35
|
|
0.0206 0.0188 0.0182 0.0172 0.0125
|
|
A A A A A
|
|
1 C 1 S -0.068212 0.060115 -0.036160 -0.042884 0.030206
|
|
2 C 1 S -0.256249 0.202009 -0.122307 -0.124596 0.083755
|
|
3 C 1 S -0.202026 0.068402 -0.077232 -0.014974 -0.059297
|
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4 C 1 X 0.000000 -0.000000 -0.000000 -0.000000 0.000000
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5 C 1 Y -0.272952 0.430962 -0.200811 -0.513740 0.266553
|
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6 C 1 Z -0.265558 0.183342 0.526362 -0.090954 0.188563
|
|
7 C 1 X -0.000000 0.000000 0.000000 -0.000000 0.000000
|
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8 C 1 Y 0.070341 -0.068962 -0.103017 0.057661 -0.039242
|
|
9 C 1 Z -0.019898 0.033062 0.158861 0.004155 -0.127613
|
|
10 C 1 XX -0.035190 -0.000095 -0.008791 -0.001296 0.010193
|
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11 C 1 YY 0.015772 -0.022259 -0.030717 -0.000132 0.122325
|
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12 C 1 ZZ 0.019419 0.022354 0.039507 0.001429 -0.132518
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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 0.020199 0.020383 0.018625 -0.013140 0.074042
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16 C 2 S 0.068212 -0.060115 0.036160 -0.042884 0.030206
|
|
17 C 2 S 0.256249 -0.202009 0.122307 -0.124596 0.083755
|
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18 C 2 S 0.202026 -0.068402 0.077232 -0.014974 -0.059297
|
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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 -0.272952 0.430962 -0.200811 0.513740 -0.266553
|
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21 C 2 Z 0.265558 -0.183342 -0.526362 -0.090954 0.188563
|
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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 0.070341 -0.068962 -0.103017 -0.057661 0.039242
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24 C 2 Z 0.019898 -0.033062 -0.158861 0.004155 -0.127613
|
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25 C 2 XX 0.035190 0.000095 0.008791 -0.001296 0.010193
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26 C 2 YY -0.015772 0.022259 0.030717 -0.000132 0.122325
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27 C 2 ZZ -0.019419 -0.022354 -0.039507 0.001429 -0.132518
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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 0.020199 0.020383 0.018625 0.013140 -0.074042
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31 C 3 S -0.068212 -0.060115 0.036160 0.042884 0.030206
|
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32 C 3 S -0.256249 -0.202009 0.122307 0.124596 0.083755
|
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33 C 3 S -0.202026 -0.068402 0.077232 0.014974 -0.059297
|
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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 -0.272952 -0.430962 0.200811 0.513740 0.266553
|
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36 C 3 Z 0.265558 0.183342 0.526362 -0.090954 -0.188563
|
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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 0.070341 0.068962 0.103017 -0.057661 -0.039242
|
|
39 C 3 Z 0.019898 0.033062 0.158861 0.004155 0.127613
|
|
40 C 3 XX -0.035190 0.000095 0.008791 0.001296 0.010193
|
|
41 C 3 YY 0.015772 0.022259 0.030717 0.000132 0.122325
|
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42 C 3 ZZ 0.019419 -0.022354 -0.039507 -0.001429 -0.132518
|
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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 -0.020199 0.020383 0.018625 -0.013140 -0.074042
|
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46 C 4 S 0.068212 0.060115 -0.036160 0.042884 0.030206
|
|
47 C 4 S 0.256249 0.202009 -0.122307 0.124596 0.083755
|
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48 C 4 S 0.202026 0.068402 -0.077232 0.014974 -0.059297
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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 -0.272952 -0.430962 0.200811 -0.513740 -0.266553
|
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51 C 4 Z -0.265558 -0.183342 -0.526362 -0.090954 -0.188563
|
|
52 C 4 X 0.000000 -0.000000 -0.000000 0.000000 -0.000000
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53 C 4 Y 0.070341 0.068962 0.103017 0.057661 0.039242
|
|
54 C 4 Z -0.019898 -0.033062 -0.158861 0.004155 0.127613
|
|
55 C 4 XX 0.035190 -0.000095 -0.008791 0.001296 0.010193
|
|
56 C 4 YY -0.015772 -0.022259 -0.030717 0.000132 0.122325
|
|
57 C 4 ZZ -0.019419 0.022354 0.039507 -0.001429 -0.132518
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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 -0.020199 0.020383 0.018625 0.013140 0.074042
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61 N 5 S 0.000000 0.000000 0.000000 -0.036516 0.146614
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62 N 5 S 0.000000 0.000000 0.000000 -0.141809 0.381512
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63 N 5 S -0.000000 -0.000000 -0.000000 -0.075656 -0.241250
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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 0.204439 0.001137 -0.440448 0.000000 -0.000000
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66 N 5 Z 0.000000 0.000000 0.000000 0.304802 0.405609
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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 0.058388 0.052680 -0.094038 -0.000000 -0.000000
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69 N 5 Z 0.000000 -0.000000 -0.000000 -0.070524 -0.382328
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70 N 5 XX 0.000000 -0.000000 -0.000000 -0.041584 0.018703
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71 N 5 YY -0.000000 0.000000 0.000000 0.003966 -0.083494
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72 N 5 ZZ 0.000000 -0.000000 0.000000 0.037618 0.064791
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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 -0.018258 0.073902 -0.024979 -0.000000 0.000000
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76 N 6 S -0.000000 -0.000000 -0.000000 0.036516 0.146614
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77 N 6 S 0.000000 -0.000000 -0.000000 0.141809 0.381512
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78 N 6 S 0.000000 0.000000 0.000000 0.075656 -0.241250
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79 N 6 X 0.000000 -0.000000 -0.000000 -0.000000 -0.000000
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80 N 6 Y 0.204439 -0.001137 0.440448 -0.000000 0.000000
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81 N 6 Z 0.000000 0.000000 0.000000 0.304802 -0.405609
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82 N 6 X 0.000000 0.000000 0.000000 0.000000 0.000000
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83 N 6 Y 0.058388 -0.052680 0.094038 0.000000 -0.000000
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84 N 6 Z 0.000000 -0.000000 -0.000000 -0.070524 0.382328
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85 N 6 XX 0.000000 -0.000000 0.000000 0.041584 0.018703
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86 N 6 YY 0.000000 -0.000000 -0.000000 -0.003966 -0.083494
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87 N 6 ZZ -0.000000 0.000000 -0.000000 -0.037618 0.064791
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88 N 6 XY -0.000000 0.000000 -0.000000 -0.000000 -0.000000
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89 N 6 XZ 0.000000 -0.000000 -0.000000 -0.000000 -0.000000
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90 N 6 YZ 0.018258 0.073902 -0.024979 0.000000 0.000000
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91 H 7 S 0.389321 -0.385257 0.009083 0.336187 -0.166125
|
|
92 H 7 S 0.118364 -0.138239 -0.013700 0.090535 -0.026978
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93 H 7 X 0.000000 0.000000 -0.000000 0.000000 -0.000000
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94 H 7 Y 0.016350 -0.013182 -0.024075 0.008912 -0.003326
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95 H 7 Z -0.002861 -0.008676 0.030727 0.019629 -0.014531
|
|
96 H 8 S -0.389321 0.385257 -0.009083 0.336187 -0.166125
|
|
97 H 8 S -0.118364 0.138239 0.013700 0.090535 -0.026978
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|
98 H 8 X 0.000000 -0.000000 0.000000 0.000000 0.000000
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99 H 8 Y 0.016350 -0.013182 -0.024075 -0.008912 0.003326
|
|
100 H 8 Z 0.002861 0.008676 -0.030727 0.019629 -0.014531
|
|
101 H 9 S 0.389321 0.385257 -0.009083 -0.336187 -0.166125
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|
102 H 9 S 0.118364 0.138239 0.013700 -0.090535 -0.026978
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|
103 H 9 X -0.000000 0.000000 0.000000 0.000000 -0.000000
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104 H 9 Y 0.016350 0.013182 0.024075 -0.008912 -0.003326
|
|
105 H 9 Z 0.002861 -0.008676 0.030727 0.019629 0.014531
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|
106 H 10 S -0.389321 -0.385257 0.009083 -0.336187 -0.166125
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|
107 H 10 S -0.118364 -0.138239 -0.013700 -0.090535 -0.026978
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108 H 10 X -0.000000 0.000000 -0.000000 0.000000 0.000000
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109 H 10 Y 0.016350 0.013182 0.024075 0.008912 0.003326
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|
110 H 10 Z -0.002861 0.008676 -0.030727 0.019629 0.014531
|
|
|
|
36 37 38 39 40
|
|
0.0125 0.0102 0.0101 0.0083 0.0079
|
|
A A A A A
|
|
1 C 1 S 0.005234 0.089579 -0.010482 -0.130817 0.000000
|
|
2 C 1 S 0.029272 0.227614 -0.014490 -0.308791 0.000000
|
|
3 C 1 S 0.150208 -0.199027 -0.075232 0.336347 -0.000000
|
|
4 C 1 X -0.000000 -0.000000 0.000000 -0.000000 -0.229556
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|
5 C 1 Y -0.023802 -0.155063 0.085897 -0.174746 0.000000
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6 C 1 Z -0.285134 -0.030435 -0.128802 0.038190 0.000000
|
|
7 C 1 X -0.000000 0.000000 -0.000000 0.000000 0.223086
|
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8 C 1 Y -0.212007 0.124106 -0.088534 0.101157 -0.000000
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|
9 C 1 Z 0.086786 0.106261 0.183187 -0.007117 -0.000000
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10 C 1 XX 0.027522 -0.069463 -0.021619 0.202201 -0.000000
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11 C 1 YY -0.046503 -0.056289 -0.183965 -0.072480 0.000000
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12 C 1 ZZ 0.018981 0.125752 0.205584 -0.129721 0.000000
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13 C 1 XY -0.000000 -0.000000 -0.000000 0.000000 0.273614
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14 C 1 XZ 0.000000 -0.000000 -0.000000 0.000000 -0.083782
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15 C 1 YZ -0.010705 -0.112557 0.107574 -0.184783 0.000000
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16 C 2 S 0.005234 0.089579 0.010482 -0.130817 -0.000000
|
|
17 C 2 S 0.029272 0.227614 0.014490 -0.308791 -0.000000
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|
18 C 2 S 0.150208 -0.199027 0.075232 0.336347 0.000000
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|
19 C 2 X 0.000000 -0.000000 0.000000 -0.000000 0.229556
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|
20 C 2 Y 0.023802 0.155063 0.085897 0.174746 0.000000
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|
21 C 2 Z -0.285134 -0.030435 0.128802 0.038190 -0.000000
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22 C 2 X 0.000000 -0.000000 0.000000 -0.000000 -0.223086
|
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23 C 2 Y 0.212007 -0.124106 -0.088534 -0.101157 -0.000000
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24 C 2 Z 0.086786 0.106261 -0.183187 -0.007117 0.000000
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25 C 2 XX 0.027522 -0.069463 0.021619 0.202201 0.000000
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26 C 2 YY -0.046503 -0.056289 0.183965 -0.072480 -0.000000
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27 C 2 ZZ 0.018981 0.125752 -0.205584 -0.129721 -0.000000
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28 C 2 XY 0.000000 -0.000000 -0.000000 0.000000 0.273614
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29 C 2 XZ 0.000000 0.000000 0.000000 0.000000 0.083782
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30 C 2 YZ 0.010705 0.112557 0.107574 0.184783 0.000000
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31 C 3 S -0.005234 0.089579 -0.010482 -0.130817 0.000000
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32 C 3 S -0.029272 0.227614 -0.014490 -0.308791 0.000000
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33 C 3 S -0.150208 -0.199027 -0.075232 0.336347 -0.000000
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34 C 3 X 0.000000 0.000000 0.000000 -0.000000 -0.229556
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35 C 3 Y 0.023802 -0.155063 0.085897 -0.174746 0.000000
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36 C 3 Z -0.285134 0.030435 0.128802 -0.038190 0.000000
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37 C 3 X 0.000000 -0.000000 -0.000000 0.000000 0.223086
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38 C 3 Y 0.212007 0.124106 -0.088534 0.101157 0.000000
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39 C 3 Z 0.086786 -0.106261 -0.183187 0.007117 -0.000000
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40 C 3 XX -0.027522 -0.069463 -0.021619 0.202201 -0.000000
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41 C 3 YY 0.046503 -0.056289 -0.183965 -0.072480 0.000000
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42 C 3 ZZ -0.018981 0.125752 0.205584 -0.129721 0.000000
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43 C 3 XY 0.000000 0.000000 0.000000 0.000000 0.273614
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44 C 3 XZ -0.000000 -0.000000 -0.000000 -0.000000 0.083782
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45 C 3 YZ -0.010705 0.112557 -0.107574 0.184783 -0.000000
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46 C 4 S -0.005234 0.089579 0.010482 -0.130817 -0.000000
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47 C 4 S -0.029272 0.227614 0.014490 -0.308791 -0.000000
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48 C 4 S -0.150208 -0.199027 0.075232 0.336347 0.000000
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49 C 4 X -0.000000 0.000000 0.000000 -0.000000 0.229556
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50 C 4 Y -0.023802 0.155063 0.085897 0.174746 0.000000
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51 C 4 Z -0.285134 0.030435 -0.128802 -0.038190 -0.000000
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52 C 4 X -0.000000 0.000000 -0.000000 0.000000 -0.223086
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53 C 4 Y -0.212007 -0.124106 -0.088534 -0.101157 0.000000
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54 C 4 Z 0.086786 -0.106261 0.183187 0.007117 0.000000
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55 C 4 XX -0.027522 -0.069463 0.021619 0.202201 0.000000
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56 C 4 YY 0.046503 -0.056289 0.183965 -0.072480 -0.000000
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57 C 4 ZZ -0.018981 0.125752 -0.205584 -0.129721 -0.000000
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58 C 4 XY 0.000000 0.000000 0.000000 0.000000 0.273614
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59 C 4 XZ -0.000000 0.000000 0.000000 -0.000000 -0.083782
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60 C 4 YZ 0.010705 -0.112557 -0.107574 -0.184783 -0.000000
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61 N 5 S -0.219927 0.218172 0.000000 -0.010249 -0.000000
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62 N 5 S -0.576477 0.539132 0.000000 -0.034064 -0.000000
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63 N 5 S 0.204992 -0.489268 0.000000 -0.174320 -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 -0.096341 0.000000 0.000000
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66 N 5 Z -0.442001 0.225258 0.000000 0.161892 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 0.284327 -0.000000 -0.000000
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69 N 5 Z 0.575674 -0.390091 -0.000000 -0.160316 -0.000000
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70 N 5 XX 0.037955 -0.086592 -0.000000 0.127270 0.000000
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71 N 5 YY -0.063329 0.195827 0.000000 0.006940 -0.000000
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72 N 5 ZZ 0.025374 -0.109235 -0.000000 -0.134209 0.000000
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73 N 5 XY -0.000000 -0.000000 -0.000000 0.000000 -0.265286
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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 0.224777 -0.000000 -0.000000
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76 N 6 S 0.219927 0.218172 0.000000 -0.010249 -0.000000
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77 N 6 S 0.576477 0.539132 0.000000 -0.034064 -0.000000
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78 N 6 S -0.204992 -0.489268 -0.000000 -0.174320 0.000000
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79 N 6 X -0.000000 0.000000 0.000000 -0.000000 0.000000
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80 N 6 Y 0.000000 0.000000 -0.096341 -0.000000 0.000000
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81 N 6 Z -0.442001 -0.225258 -0.000000 -0.161892 -0.000000
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82 N 6 X 0.000000 -0.000000 -0.000000 -0.000000 0.000000
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83 N 6 Y -0.000000 0.000000 0.284327 -0.000000 -0.000000
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84 N 6 Z 0.575674 0.390091 0.000000 0.160316 0.000000
|
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85 N 6 XX -0.037955 -0.086592 -0.000000 0.127270 0.000000
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86 N 6 YY 0.063329 0.195827 0.000000 0.006940 -0.000000
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87 N 6 ZZ -0.025374 -0.109235 -0.000000 -0.134209 -0.000000
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88 N 6 XY 0.000000 0.000000 0.000000 -0.000000 -0.265286
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89 N 6 XZ 0.000000 0.000000 -0.000000 0.000000 -0.000000
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90 N 6 YZ -0.000000 0.000000 -0.224777 -0.000000 0.000000
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91 H 7 S -0.014036 0.022843 0.044358 -0.073639 0.000000
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92 H 7 S 0.097395 0.044040 -0.003940 0.078240 -0.000000
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93 H 7 X 0.000000 0.000000 0.000000 0.000000 0.061781
|
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94 H 7 Y 0.015954 0.007305 -0.037494 0.060941 -0.000000
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95 H 7 Z 0.007276 0.000873 0.041824 -0.007229 -0.000000
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96 H 8 S -0.014036 0.022843 -0.044358 -0.073639 -0.000000
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97 H 8 S 0.097395 0.044040 0.003940 0.078240 0.000000
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98 H 8 X -0.000000 -0.000000 -0.000000 -0.000000 -0.061781
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99 H 8 Y -0.015954 -0.007305 -0.037494 -0.060941 -0.000000
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100 H 8 Z 0.007276 0.000873 -0.041824 -0.007229 0.000000
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101 H 9 S 0.014036 0.022843 0.044358 -0.073639 0.000000
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102 H 9 S -0.097395 0.044040 -0.003940 0.078240 -0.000000
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103 H 9 X 0.000000 -0.000000 -0.000000 -0.000000 0.061781
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104 H 9 Y -0.015954 0.007305 -0.037494 0.060941 -0.000000
|
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105 H 9 Z 0.007276 -0.000873 -0.041824 0.007229 0.000000
|
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106 H 10 S 0.014036 0.022843 -0.044358 -0.073639 -0.000000
|
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107 H 10 S -0.097395 0.044040 0.003940 0.078240 0.000000
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108 H 10 X 0.000000 0.000000 0.000000 -0.000000 -0.061781
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109 H 10 Y 0.015954 -0.007305 -0.037494 -0.060941 -0.000000
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110 H 10 Z 0.007276 -0.000873 0.041824 0.007229 -0.000000
|
|
|
|
41 42 43 44 45
|
|
0.0079 0.0079 0.0078 0.0075 0.0073
|
|
A A A A A
|
|
1 C 1 S 0.000000 0.166470 0.000000 -0.000000 -0.039939
|
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2 C 1 S 0.000000 0.379198 0.000000 -0.000000 -0.060834
|
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3 C 1 S -0.000000 -0.457732 -0.000000 0.000000 0.153493
|
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4 C 1 X -0.201244 -0.000000 0.237730 0.257467 -0.000000
|
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5 C 1 Y 0.000000 0.133872 0.000000 0.000000 -0.080882
|
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6 C 1 Z 0.000000 -0.017883 -0.000000 0.000000 -0.301153
|
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7 C 1 X 0.242265 0.000000 -0.142125 -0.213571 0.000000
|
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8 C 1 Y -0.000000 -0.059842 -0.000000 -0.000000 0.105266
|
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9 C 1 Z -0.000000 -0.049593 -0.000000 -0.000000 0.092623
|
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10 C 1 XX -0.000000 -0.200437 -0.000000 0.000000 0.080126
|
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11 C 1 YY 0.000000 0.139287 -0.000000 -0.000000 -0.211973
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12 C 1 ZZ -0.000000 0.061150 0.000000 0.000000 0.131847
|
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13 C 1 XY 0.090302 0.000000 0.276158 -0.150369 0.000000
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14 C 1 XZ 0.311099 -0.000000 0.019216 -0.201861 0.000000
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56 57 58 59 60
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0.0034 0.0034 0.0032 0.0031 0.0031
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A A A A A
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36 C 3 Z -0.270413 0.000000 -0.042056 0.000000 0.351437
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37 C 3 X 0.000000 0.224941 -0.000000 0.250704 -0.000000
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38 C 3 Y 0.747522 0.000000 0.086817 -0.000000 0.209282
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39 C 3 Z 0.012823 -0.000000 -0.113913 -0.000000 -0.518009
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40 C 3 XX 0.199032 0.000000 0.136092 0.000000 -0.015190
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41 C 3 YY -0.016480 -0.000000 -0.211785 -0.000000 -0.313784
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42 C 3 ZZ -0.182553 0.000000 0.075692 0.000000 0.328974
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43 C 3 XY 0.000000 0.183311 -0.000000 0.193035 -0.000000
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44 C 3 XZ 0.000000 0.099603 0.000000 -0.159572 0.000000
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47 C 4 S 0.294940 -0.000000 -0.130927 -0.000000 0.197439
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48 C 4 S -0.500910 0.000000 0.327121 0.000000 -0.647914
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49 C 4 X -0.000000 -0.253090 0.000000 -0.256838 0.000000
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50 C 4 Y 0.113740 -0.000000 -0.139186 -0.000000 -0.128942
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51 C 4 Z 0.270413 -0.000000 -0.042056 -0.000000 0.351437
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52 C 4 X 0.000000 0.224941 -0.000000 0.250704 -0.000000
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53 C 4 Y 0.747522 0.000000 -0.086817 0.000000 -0.209282
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54 C 4 Z -0.012823 0.000000 -0.113913 -0.000000 -0.518009
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55 C 4 XX -0.199032 0.000000 0.136092 0.000000 -0.015190
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56 C 4 YY 0.016480 -0.000000 -0.211785 -0.000000 -0.313784
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57 C 4 ZZ 0.182553 0.000000 0.075692 0.000000 0.328974
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58 C 4 XY -0.000000 -0.183311 0.000000 -0.193035 0.000000
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59 C 4 XZ 0.000000 0.099603 0.000000 -0.159572 0.000000
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60 C 4 YZ 0.251434 0.000000 0.152448 0.000000 0.329880
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61 N 5 S 0.000000 0.000000 0.268684 0.000000 -0.200776
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62 N 5 S 0.000000 0.000000 0.604611 0.000000 -0.470309
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63 N 5 S -0.000000 -0.000000 -0.591089 -0.000000 -0.054108
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64 N 5 X 0.000000 0.346878 0.000000 -0.172328 0.000000
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65 N 5 Y -0.001407 0.000000 0.000000 0.000000 -0.000000
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66 N 5 Z 0.000000 -0.000000 -0.177509 -0.000000 0.116110
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67 N 5 X -0.000000 -0.394433 -0.000000 0.255570 -0.000000
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68 N 5 Y 0.183941 -0.000000 -0.000000 0.000000 0.000000
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69 N 5 Z 0.000000 -0.000000 -0.019589 0.000000 0.463307
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70 N 5 XX -0.000000 -0.000000 -0.393201 -0.000000 0.142846
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71 N 5 YY -0.000000 -0.000000 -0.093169 -0.000000 0.062608
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72 N 5 ZZ 0.000000 0.000000 0.486370 0.000000 -0.205455
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75 N 5 YZ 0.173814 -0.000000 -0.000000 -0.000000 -0.000000
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76 N 6 S 0.000000 0.000000 0.268684 0.000000 0.200776
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79 N 6 X 0.000000 0.346878 -0.000000 0.172328 -0.000000
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80 N 6 Y 0.001407 0.000000 0.000000 -0.000000 0.000000
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81 N 6 Z 0.000000 0.000000 0.177509 0.000000 0.116110
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82 N 6 X -0.000000 -0.394433 0.000000 -0.255570 0.000000
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83 N 6 Y -0.183941 -0.000000 0.000000 0.000000 -0.000000
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84 N 6 Z -0.000000 0.000000 0.019589 -0.000000 0.463307
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86 N 6 YY -0.000000 -0.000000 -0.093169 -0.000000 -0.062608
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87 N 6 ZZ 0.000000 0.000000 0.486370 0.000000 0.205455
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88 N 6 XY 0.000000 0.000000 -0.000000 0.000000 -0.000000
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89 N 6 XZ 0.000000 0.487660 -0.000000 0.481647 -0.000000
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90 N 6 YZ 0.173814 0.000000 0.000000 -0.000000 -0.000000
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91 H 7 S 0.441521 -0.000000 -0.287439 -0.000000 0.156314
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92 H 7 S -0.074338 0.000000 0.073859 0.000000 0.090108
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93 H 7 X 0.000000 0.100669 0.000000 -0.202003 0.000000
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94 H 7 Y -0.151312 -0.000000 0.013617 -0.000000 0.073179
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95 H 7 Z 0.006512 0.000000 0.151556 0.000000 -0.199439
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96 H 8 S -0.441521 -0.000000 -0.287439 -0.000000 0.156314
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97 H 8 S 0.074338 -0.000000 0.073859 0.000000 0.090108
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98 H 8 X 0.000000 0.100669 0.000000 -0.202003 0.000000
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99 H 8 Y -0.151312 -0.000000 -0.013617 -0.000000 -0.073179
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100 H 8 Z -0.006512 0.000000 0.151556 0.000000 -0.199439
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101 H 9 S -0.441521 -0.000000 -0.287439 -0.000000 -0.156314
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102 H 9 S 0.074338 -0.000000 0.073859 0.000000 -0.090108
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104 H 9 Y 0.151312 0.000000 0.013617 -0.000000 -0.073179
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105 H 9 Z 0.006512 -0.000000 -0.151556 -0.000000 -0.199439
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106 H 10 S 0.441521 -0.000000 -0.287439 -0.000000 -0.156314
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107 H 10 S -0.074338 0.000000 0.073859 0.000000 -0.090108
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108 H 10 X 0.000000 0.100669 -0.000000 0.202003 -0.000000
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109 H 10 Y 0.151312 0.000000 -0.013617 -0.000000 0.073179
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110 H 10 Z -0.006512 -0.000000 -0.151556 -0.000000 -0.199439
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61 62 63 64 65
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0.0029 0.0029 0.0024 0.0024 0.0023
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A A A A A
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2 C 1 S 0.167028 -0.295924 -0.083716 -0.304620 -0.543167
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3 C 1 S -0.375676 0.655548 -0.261979 0.214260 0.319012
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4 C 1 X 0.000000 -0.000000 0.000000 -0.000000 -0.000000
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6 C 1 Z 0.077961 0.270067 0.286450 0.080477 0.002428
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7 C 1 X 0.000000 0.000000 -0.000000 -0.000000 0.000000
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8 C 1 Y 0.237493 0.693754 0.098045 0.147448 -0.080035
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9 C 1 Z -0.205973 0.022423 -0.214724 0.252597 -0.351379
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10 C 1 XX -0.206116 0.161927 -0.052108 -0.374205 -0.012177
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11 C 1 YY 0.350142 0.010115 0.328853 0.154245 -0.043540
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12 C 1 ZZ -0.144026 -0.172042 -0.276745 0.219960 0.055717
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15 C 1 YZ 0.030069 -0.069447 -0.279417 -0.014998 0.231526
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17 C 2 S -0.167028 -0.295924 0.083716 -0.304620 -0.543167
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18 C 2 S 0.375676 0.655548 0.261979 0.214260 0.319012
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20 C 2 Y -0.169355 -0.113668 -0.232469 -0.276334 -0.181821
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21 C 2 Z -0.077961 0.270067 -0.286450 0.080477 0.002428
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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 0.237493 -0.693754 0.098045 -0.147448 0.080035
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24 C 2 Z 0.205973 0.022423 0.214724 0.252597 -0.351379
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25 C 2 XX 0.206116 0.161927 0.052108 -0.374205 -0.012177
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26 C 2 YY -0.350142 0.010115 -0.328853 0.154245 -0.043540
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28 C 2 XY 0.000000 -0.000000 -0.000000 -0.000000 0.000000
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30 C 2 YZ 0.030069 0.069447 -0.279417 0.014998 -0.231526
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31 C 3 S 0.062036 0.136723 0.048352 -0.152182 -0.233844
|
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32 C 3 S 0.167028 0.295924 0.083716 -0.304620 -0.543167
|
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33 C 3 S -0.375676 -0.655548 0.261979 0.214260 0.319012
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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 -0.169355 -0.113668 0.232469 0.276334 0.181821
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36 C 3 Z -0.077961 0.270067 0.286450 -0.080477 -0.002428
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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 0.237493 -0.693754 -0.098045 0.147448 -0.080035
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39 C 3 Z 0.205973 0.022423 -0.214724 -0.252597 0.351379
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40 C 3 XX -0.206116 -0.161927 0.052108 -0.374205 -0.012177
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41 C 3 YY 0.350142 -0.010115 -0.328853 0.154245 -0.043540
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42 C 3 ZZ -0.144026 0.172042 0.276745 0.219960 0.055717
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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 -0.030069 -0.069447 -0.279417 0.014998 -0.231526
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46 C 4 S -0.062036 0.136723 -0.048352 -0.152182 -0.233844
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47 C 4 S -0.167028 0.295924 -0.083716 -0.304620 -0.543167
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48 C 4 S 0.375676 -0.655548 -0.261979 0.214260 0.319012
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50 C 4 Y -0.169355 0.113668 0.232469 -0.276334 -0.181821
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51 C 4 Z 0.077961 0.270067 -0.286450 -0.080477 -0.002428
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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 0.237493 0.693754 -0.098045 -0.147448 0.080035
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54 C 4 Z -0.205973 0.022423 0.214724 -0.252597 0.351379
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55 C 4 XX 0.206116 -0.161927 -0.052108 -0.374205 -0.012177
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56 C 4 YY -0.350142 -0.010115 0.328853 0.154245 -0.043540
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57 C 4 ZZ 0.144026 0.172042 -0.276745 0.219960 0.055717
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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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71 72 73 74 75
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102 H 9 S -0.000000 -0.000000 -0.000000 -0.520094 -0.837526
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91 92 93 94 95
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0.0005 0.0005 0.0004 0.0003 0.0003
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A A A A A
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2 C 1 S -0.088270 -0.273378 0.299488 -0.116516 0.473411
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4 C 1 X 0.000000 0.000000 0.000000 -0.000000 0.000000
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8 C 1 Y 1.141418 0.694902 0.498417 1.084418 -2.639218
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9 C 1 Z -1.068637 0.335811 -0.940048 1.672387 1.418622
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20 C 2 Y 0.091765 -0.350666 -0.443992 -0.424557 -0.066625
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22 C 2 X 0.000000 -0.000000 -0.000000 -0.000000 -0.000000
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23 C 2 Y -1.141418 0.694902 -0.498417 1.084418 2.639218
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24 C 2 Z -1.068637 -0.335811 -0.940048 -1.672387 1.418622
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25 C 2 XX -0.146921 0.098368 0.084024 -0.090988 -0.062568
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26 C 2 YY -0.560240 0.454523 0.158524 -0.230100 -0.162125
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27 C 2 ZZ 0.707160 -0.552891 -0.242547 0.321088 0.224693
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30 C 2 YZ -0.342392 0.141973 -0.909588 -0.853382 -0.216390
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31 C 3 S 0.055856 0.128950 -0.151907 0.040750 -0.234908
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32 C 3 S 0.088270 0.273378 -0.299488 0.116516 -0.473411
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33 C 3 S -1.395742 -1.338737 0.673806 0.656478 1.256399
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36 C 3 Z -0.327962 -0.387050 0.230680 0.070756 0.029848
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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 -1.141418 -0.694902 -0.498417 -1.084418 2.639218
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39 C 3 Z -1.068637 0.335811 -0.940048 1.672387 1.418622
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40 C 3 XX 0.146921 0.098368 -0.084024 -0.090988 0.062568
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41 C 3 YY 0.560240 0.454523 -0.158524 -0.230100 0.162125
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42 C 3 ZZ -0.707160 -0.552891 0.242547 0.321088 -0.224693
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43 C 3 XY -0.000000 -0.000000 -0.000000 -0.000000 -0.000000
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48 C 4 S -1.395742 1.338737 0.673806 -0.656478 1.256399
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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 -0.091765 0.350666 0.443992 0.424557 0.066625
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51 C 4 Z -0.327962 0.387050 0.230680 -0.070756 0.029848
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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 1.141418 -0.694902 0.498417 -1.084418 -2.639218
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54 C 4 Z -1.068637 -0.335811 -0.940048 -1.672387 1.418622
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55 C 4 XX 0.146921 -0.098368 -0.084024 0.090988 0.062568
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56 C 4 YY 0.560240 -0.454523 -0.158524 0.230100 0.162125
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57 C 4 ZZ -0.707160 0.552891 0.242547 -0.321088 -0.224693
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58 C 4 XY 0.000000 0.000000 0.000000 -0.000000 0.000000
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60 C 4 YZ -0.342392 0.141973 -0.909588 -0.853382 -0.216390
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61 N 5 S -0.111730 0.000000 -0.141829 0.000000 0.520422
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62 N 5 S -0.193389 0.000000 -0.227507 0.000000 0.991251
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63 N 5 S 2.079043 -0.000000 2.676248 -0.000000 -4.382024
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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 0.220121 -0.000000 -0.170800 0.000000
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66 N 5 Z -0.234214 0.000000 -0.159481 0.000000 0.020061
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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 -0.793784 -0.000000 -1.288915 -0.000000
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69 N 5 Z -0.347084 0.000000 -0.157963 0.000000 0.360638
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71 N 5 YY -0.171446 0.000000 0.590907 -0.000000 -0.094716
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72 N 5 ZZ 0.190477 -0.000000 -0.440201 0.000000 0.121035
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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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76 N 6 S 0.111730 0.000000 0.141829 -0.000000 -0.520422
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77 N 6 S 0.193389 0.000000 0.227507 -0.000000 -0.991251
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78 N 6 S -2.079043 -0.000000 -2.676248 0.000000 4.382024
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80 N 6 Y 0.000000 -0.220121 0.000000 0.170800 0.000000
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81 N 6 Z -0.234214 0.000000 -0.159481 0.000000 0.020061
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83 N 6 Y -0.000000 0.793784 -0.000000 1.288915 -0.000000
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84 N 6 Z -0.347084 -0.000000 -0.157963 0.000000 0.360638
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85 N 6 XX 0.019031 0.000000 0.150707 0.000000 0.026319
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86 N 6 YY 0.171446 0.000000 -0.590907 -0.000000 0.094716
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87 N 6 ZZ -0.190477 -0.000000 0.440201 -0.000000 -0.121035
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88 N 6 XY 0.000000 0.000000 0.000000 0.000000 -0.000000
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89 N 6 XZ -0.000000 -0.000000 -0.000000 -0.000000 -0.000000
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90 N 6 YZ 0.000000 -0.180408 0.000000 0.388566 -0.000000
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91 H 7 S -0.158137 -0.074531 -0.547157 0.217186 0.200960
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92 H 7 S -0.313260 -0.575352 0.403415 -0.981141 0.849414
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93 H 7 X 0.000000 0.000000 0.000000 0.000000 0.000000
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94 H 7 Y 0.135298 -0.158955 0.494679 -0.565530 0.333762
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95 H 7 Z -0.375579 -0.503600 0.298734 0.140535 -0.372393
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96 H 8 S -0.158137 0.074531 -0.547157 -0.217186 0.200960
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97 H 8 S -0.313260 0.575352 0.403415 0.981141 0.849414
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98 H 8 X -0.000000 0.000000 0.000000 -0.000000 0.000000
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99 H 8 Y -0.135298 -0.158955 -0.494679 -0.565530 -0.333762
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100 H 8 Z -0.375579 0.503600 0.298734 -0.140535 -0.372393
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101 H 9 S 0.158137 0.074531 0.547157 -0.217186 -0.200960
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102 H 9 S 0.313260 0.575352 -0.403415 0.981141 -0.849414
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103 H 9 X -0.000000 -0.000000 -0.000000 0.000000 -0.000000
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104 H 9 Y -0.135298 0.158955 -0.494679 0.565530 -0.333762
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105 H 9 Z -0.375579 -0.503600 0.298734 0.140535 -0.372393
|
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106 H 10 S 0.158137 -0.074531 0.547157 0.217186 -0.200960
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107 H 10 S 0.313260 -0.575352 -0.403415 -0.981141 -0.849414
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108 H 10 X 0.000000 -0.000000 -0.000000 -0.000000 -0.000000
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109 H 10 Y 0.135298 0.158955 0.494679 0.565530 0.333762
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110 H 10 Z -0.375579 0.503600 0.298734 -0.140535 -0.372393
|
|
|
|
96 97 98 99 100
|
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0.0002 0.0002 0.0002 0.0002 0.0002
|
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A A A A A
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2 C 1 S 0.153606 -0.057094 -0.033045 -0.196105 -0.705808
|
|
3 C 1 S -3.527247 -1.741811 1.549390 -0.376627 6.465320
|
|
4 C 1 X -0.000000 -0.000000 0.000000 -0.000000 -0.000000
|
|
5 C 1 Y 0.149799 0.198440 0.205581 -0.214392 0.022294
|
|
6 C 1 Z -0.199248 -0.198177 0.128262 -0.022959 -0.100660
|
|
7 C 1 X 0.000000 0.000000 -0.000000 0.000000 0.000000
|
|
8 C 1 Y 0.880340 1.056059 0.673113 -1.501782 -4.006316
|
|
9 C 1 Z -1.768896 -0.767077 0.608507 -0.388384 -3.122455
|
|
10 C 1 XX 0.319805 0.241905 -0.165762 -0.002853 -0.435153
|
|
11 C 1 YY -0.196300 -0.172832 0.186236 -0.059463 0.158765
|
|
12 C 1 ZZ -0.123504 -0.069073 -0.020474 0.062316 0.276388
|
|
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 0.127012 0.175576 0.253566 -0.311625 -0.220758
|
|
16 C 2 S -0.099503 -0.010123 -0.040466 0.096182 0.409617
|
|
17 C 2 S -0.153606 -0.057094 -0.033045 0.196105 0.705808
|
|
18 C 2 S 3.527247 -1.741811 1.549390 0.376627 -6.465320
|
|
19 C 2 X -0.000000 -0.000000 0.000000 -0.000000 -0.000000
|
|
20 C 2 Y 0.149799 -0.198440 -0.205581 -0.214392 0.022294
|
|
21 C 2 Z 0.199248 -0.198177 0.128262 0.022959 0.100660
|
|
22 C 2 X 0.000000 0.000000 -0.000000 0.000000 0.000000
|
|
23 C 2 Y 0.880340 -1.056059 -0.673113 -1.501782 -4.006316
|
|
24 C 2 Z 1.768896 -0.767077 0.608507 0.388384 3.122455
|
|
25 C 2 XX -0.319805 0.241905 -0.165762 0.002853 0.435153
|
|
26 C 2 YY 0.196300 -0.172832 0.186236 0.059463 -0.158765
|
|
27 C 2 ZZ 0.123504 -0.069073 -0.020474 -0.062316 -0.276388
|
|
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 0.127012 -0.175576 -0.253566 -0.311625 -0.220758
|
|
31 C 3 S 0.099503 -0.010123 -0.040466 -0.096182 0.409617
|
|
32 C 3 S 0.153606 -0.057094 -0.033045 -0.196105 0.705808
|
|
33 C 3 S -3.527247 -1.741811 1.549390 -0.376627 -6.465320
|
|
34 C 3 X 0.000000 0.000000 -0.000000 0.000000 0.000000
|
|
35 C 3 Y 0.149799 0.198440 0.205581 -0.214392 -0.022294
|
|
36 C 3 Z 0.199248 0.198177 -0.128262 0.022959 -0.100660
|
|
37 C 3 X -0.000000 -0.000000 0.000000 -0.000000 -0.000000
|
|
38 C 3 Y 0.880340 1.056059 0.673113 -1.501782 4.006316
|
|
39 C 3 Z 1.768896 0.767077 -0.608507 0.388384 -3.122455
|
|
40 C 3 XX 0.319805 0.241905 -0.165762 -0.002853 0.435153
|
|
41 C 3 YY -0.196300 -0.172832 0.186236 -0.059463 -0.158765
|
|
42 C 3 ZZ -0.123504 -0.069073 -0.020474 0.062316 -0.276388
|
|
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 -0.127012 -0.175576 -0.253566 0.311625 -0.220758
|
|
46 C 4 S -0.099503 -0.010123 -0.040466 0.096182 -0.409617
|
|
47 C 4 S -0.153606 -0.057094 -0.033045 0.196105 -0.705808
|
|
48 C 4 S 3.527247 -1.741811 1.549390 0.376627 6.465320
|
|
49 C 4 X -0.000000 0.000000 -0.000000 0.000000 0.000000
|
|
50 C 4 Y 0.149799 -0.198440 -0.205581 -0.214392 -0.022294
|
|
51 C 4 Z -0.199248 0.198177 -0.128262 -0.022959 0.100660
|
|
52 C 4 X -0.000000 -0.000000 0.000000 -0.000000 -0.000000
|
|
53 C 4 Y 0.880340 -1.056059 -0.673113 -1.501782 4.006316
|
|
54 C 4 Z -1.768896 0.767077 -0.608507 -0.388384 3.122455
|
|
55 C 4 XX -0.319805 0.241905 -0.165762 0.002853 -0.435153
|
|
56 C 4 YY 0.196300 -0.172832 0.186236 0.059463 0.158765
|
|
57 C 4 ZZ 0.123504 -0.069073 -0.020474 -0.062316 0.276388
|
|
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 -0.127012 0.175576 0.253566 0.311625 -0.220758
|
|
61 N 5 S 0.000000 -0.610831 0.020244 -0.000000 0.000000
|
|
62 N 5 S 0.000000 -1.132172 0.037499 -0.000000 0.000000
|
|
63 N 5 S -0.000000 4.886950 -0.161262 0.000000 -0.000000
|
|
64 N 5 X 0.000000 0.000000 -0.000000 0.000000 0.000000
|
|
65 N 5 Y -0.159034 -0.000000 0.000000 -0.049172 -0.214218
|
|
66 N 5 Z 0.000000 -0.036411 0.018225 -0.000000 0.000000
|
|
67 N 5 X -0.000000 -0.000000 0.000000 -0.000000 -0.000000
|
|
68 N 5 Y 3.272110 0.000000 0.000000 -0.657774 -1.336207
|
|
69 N 5 Z 0.000000 -1.223928 -0.214531 0.000000 0.000000
|
|
70 N 5 XX 0.000000 -0.282813 0.028757 -0.000000 0.000000
|
|
71 N 5 YY -0.000000 0.291500 -0.050493 0.000000 -0.000000
|
|
72 N 5 ZZ -0.000000 -0.008688 0.021736 -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 0.000000 0.000000
|
|
75 N 5 YZ -0.328394 0.000000 -0.000000 0.163996 0.317636
|
|
76 N 6 S 0.000000 -0.610831 0.020244 -0.000000 0.000000
|
|
77 N 6 S 0.000000 -1.132172 0.037499 -0.000000 0.000000
|
|
78 N 6 S -0.000000 4.886950 -0.161262 0.000000 -0.000000
|
|
79 N 6 X -0.000000 -0.000000 0.000000 -0.000000 -0.000000
|
|
80 N 6 Y -0.159034 0.000000 -0.000000 -0.049172 0.214218
|
|
81 N 6 Z -0.000000 0.036411 -0.018225 0.000000 -0.000000
|
|
82 N 6 X 0.000000 0.000000 -0.000000 0.000000 0.000000
|
|
83 N 6 Y 3.272110 0.000000 -0.000000 -0.657774 1.336207
|
|
84 N 6 Z -0.000000 1.223928 0.214531 -0.000000 -0.000000
|
|
85 N 6 XX 0.000000 -0.282813 0.028757 -0.000000 0.000000
|
|
86 N 6 YY -0.000000 0.291500 -0.050493 0.000000 -0.000000
|
|
87 N 6 ZZ 0.000000 -0.008688 0.021736 -0.000000 0.000000
|
|
88 N 6 XY -0.000000 -0.000000 0.000000 0.000000 -0.000000
|
|
89 N 6 XZ 0.000000 0.000000 -0.000000 0.000000 0.000000
|
|
90 N 6 YZ 0.328394 0.000000 -0.000000 -0.163996 0.317636
|
|
91 H 7 S 0.350569 0.108308 -0.421020 0.383148 0.207768
|
|
92 H 7 S 0.492503 -0.111314 -1.354009 1.533258 2.072235
|
|
93 H 7 X -0.000000 -0.000000 0.000000 -0.000000 -0.000000
|
|
94 H 7 Y -0.273226 -0.189496 0.601447 -0.503229 -0.222369
|
|
95 H 7 Z 0.196002 0.251324 0.297657 -0.360068 0.049984
|
|
96 H 8 S -0.350569 0.108308 -0.421020 -0.383148 -0.207768
|
|
97 H 8 S -0.492503 -0.111314 -1.354009 -1.533258 -2.072235
|
|
98 H 8 X -0.000000 -0.000000 -0.000000 -0.000000 -0.000000
|
|
99 H 8 Y -0.273226 0.189496 -0.601447 -0.503229 -0.222369
|
|
100 H 8 Z -0.196002 0.251324 0.297657 0.360068 -0.049984
|
|
101 H 9 S 0.350569 0.108308 -0.421020 0.383148 -0.207768
|
|
102 H 9 S 0.492503 -0.111314 -1.354009 1.533258 -2.072235
|
|
103 H 9 X 0.000000 0.000000 -0.000000 0.000000 -0.000000
|
|
104 H 9 Y -0.273226 -0.189496 0.601447 -0.503229 0.222369
|
|
105 H 9 Z -0.196002 -0.251324 -0.297657 0.360068 0.049984
|
|
106 H 10 S -0.350569 0.108308 -0.421020 -0.383148 0.207768
|
|
107 H 10 S -0.492503 -0.111314 -1.354009 -1.533258 2.072235
|
|
108 H 10 X 0.000000 0.000000 -0.000000 -0.000000 0.000000
|
|
109 H 10 Y -0.273226 0.189496 -0.601447 -0.503229 0.222369
|
|
110 H 10 Z 0.196002 -0.251324 -0.297657 -0.360068 -0.049984
|
|
|
|
101 102 103 104
|
|
0.0001 0.0001 0.0001 0.0001
|
|
A A A A
|
|
1 C 1 S -0.218186 0.280989 0.109934 0.163086
|
|
2 C 1 S -0.355752 0.452812 0.263309 0.205604
|
|
3 C 1 S 6.739259 -4.640175 1.435830 -6.379574
|
|
4 C 1 X 0.000000 0.000000 0.000000 0.000000
|
|
5 C 1 Y -0.140385 -0.215494 0.016839 -0.025679
|
|
6 C 1 Z -0.069854 -0.051051 0.141509 -0.143977
|
|
7 C 1 X -0.000000 0.000000 -0.000000 -0.000000
|
|
8 C 1 Y -2.658042 -0.920617 -3.777126 1.230174
|
|
9 C 1 Z -4.379547 1.740465 3.522271 1.479287
|
|
10 C 1 XX -0.341267 0.463353 -0.322530 0.521746
|
|
11 C 1 YY -0.004442 -0.329217 0.203140 -0.390405
|
|
12 C 1 ZZ 0.345709 -0.134136 0.119390 -0.131341
|
|
13 C 1 XY -0.000000 -0.000000 0.000000 0.000000
|
|
14 C 1 XZ 0.000000 -0.000000 -0.000000 0.000000
|
|
15 C 1 YZ -0.192057 -0.303540 -0.020477 -0.197620
|
|
16 C 2 S -0.218186 -0.280989 -0.109934 0.163086
|
|
17 C 2 S -0.355752 -0.452812 -0.263309 0.205604
|
|
18 C 2 S 6.739259 4.640175 -1.435830 -6.379574
|
|
19 C 2 X 0.000000 -0.000000 0.000000 0.000000
|
|
20 C 2 Y 0.140385 -0.215494 0.016839 0.025679
|
|
21 C 2 Z -0.069854 0.051051 -0.141509 -0.143977
|
|
22 C 2 X -0.000000 0.000000 -0.000000 -0.000000
|
|
23 C 2 Y 2.658042 -0.920617 -3.777126 -1.230174
|
|
24 C 2 Z -4.379547 -1.740465 -3.522271 1.479287
|
|
25 C 2 XX -0.341267 -0.463353 0.322530 0.521746
|
|
26 C 2 YY -0.004442 0.329217 -0.203140 -0.390405
|
|
27 C 2 ZZ 0.345709 0.134136 -0.119390 -0.131341
|
|
28 C 2 XY -0.000000 0.000000 -0.000000 -0.000000
|
|
29 C 2 XZ -0.000000 0.000000 -0.000000 -0.000000
|
|
30 C 2 YZ 0.192057 -0.303540 -0.020477 0.197620
|
|
31 C 3 S 0.218186 -0.280989 -0.109934 -0.163086
|
|
32 C 3 S 0.355752 -0.452812 -0.263309 -0.205604
|
|
33 C 3 S -6.739259 4.640175 -1.435830 6.379574
|
|
34 C 3 X -0.000000 0.000000 -0.000000 -0.000000
|
|
35 C 3 Y 0.140385 0.215494 -0.016839 0.025679
|
|
36 C 3 Z -0.069854 -0.051051 0.141509 -0.143977
|
|
37 C 3 X 0.000000 -0.000000 0.000000 0.000000
|
|
38 C 3 Y 2.658042 0.920617 3.777126 -1.230174
|
|
39 C 3 Z -4.379547 1.740465 3.522271 1.479287
|
|
40 C 3 XX 0.341267 -0.463353 0.322530 -0.521746
|
|
41 C 3 YY 0.004442 0.329217 -0.203140 0.390405
|
|
42 C 3 ZZ -0.345709 0.134136 -0.119390 0.131341
|
|
43 C 3 XY -0.000000 0.000000 -0.000000 -0.000000
|
|
44 C 3 XZ -0.000000 -0.000000 -0.000000 -0.000000
|
|
45 C 3 YZ -0.192057 -0.303540 -0.020477 -0.197620
|
|
46 C 4 S 0.218186 0.280989 0.109934 -0.163086
|
|
47 C 4 S 0.355752 0.452812 0.263309 -0.205604
|
|
48 C 4 S -6.739259 -4.640175 1.435830 6.379574
|
|
49 C 4 X -0.000000 0.000000 -0.000000 -0.000000
|
|
50 C 4 Y -0.140385 0.215494 -0.016839 -0.025679
|
|
51 C 4 Z -0.069854 0.051051 -0.141509 -0.143977
|
|
52 C 4 X 0.000000 -0.000000 0.000000 0.000000
|
|
53 C 4 Y -2.658042 0.920617 3.777126 1.230174
|
|
54 C 4 Z -4.379547 -1.740465 -3.522271 1.479287
|
|
55 C 4 XX 0.341267 0.463353 -0.322530 -0.521746
|
|
56 C 4 YY 0.004442 -0.329217 0.203140 0.390405
|
|
57 C 4 ZZ -0.345709 -0.134136 0.119390 0.131341
|
|
58 C 4 XY 0.000000 -0.000000 0.000000 0.000000
|
|
59 C 4 XZ -0.000000 0.000000 0.000000 -0.000000
|
|
60 C 4 YZ 0.192057 -0.303540 -0.020477 0.197620
|
|
61 N 5 S 0.256053 0.000000 0.000000 -0.476103
|
|
62 N 5 S 0.445525 0.000000 0.000000 -0.856175
|
|
63 N 5 S -3.551735 -0.000000 -0.000000 4.677950
|
|
64 N 5 X -0.000000 0.000000 -0.000000 -0.000000
|
|
65 N 5 Y -0.000000 0.090449 0.218247 0.000000
|
|
66 N 5 Z -0.035127 0.000000 0.000000 -0.002258
|
|
67 N 5 X 0.000000 -0.000000 0.000000 0.000000
|
|
68 N 5 Y 0.000000 -0.207514 -4.355167 -0.000000
|
|
69 N 5 Z 2.202635 0.000000 0.000000 -1.907733
|
|
70 N 5 XX 0.049739 0.000000 0.000000 -0.191970
|
|
71 N 5 YY -0.008103 -0.000000 -0.000000 0.066711
|
|
72 N 5 ZZ -0.041636 -0.000000 -0.000000 0.125259
|
|
73 N 5 XY -0.000000 -0.000000 -0.000000 -0.000000
|
|
74 N 5 XZ 0.000000 0.000000 -0.000000 -0.000000
|
|
75 N 5 YZ 0.000000 -0.091748 0.299204 0.000000
|
|
76 N 6 S -0.256053 -0.000000 0.000000 0.476103
|
|
77 N 6 S -0.445525 -0.000000 0.000000 0.856175
|
|
78 N 6 S 3.551735 0.000000 -0.000000 -4.677950
|
|
79 N 6 X 0.000000 -0.000000 0.000000 0.000000
|
|
80 N 6 Y 0.000000 -0.090449 -0.218247 -0.000000
|
|
81 N 6 Z -0.035127 0.000000 -0.000000 -0.002258
|
|
82 N 6 X -0.000000 0.000000 -0.000000 -0.000000
|
|
83 N 6 Y -0.000000 0.207514 4.355167 0.000000
|
|
84 N 6 Z 2.202635 0.000000 0.000000 -1.907733
|
|
85 N 6 XX -0.049739 -0.000000 0.000000 0.191970
|
|
86 N 6 YY 0.008103 -0.000000 -0.000000 -0.066711
|
|
87 N 6 ZZ 0.041636 0.000000 -0.000000 -0.125259
|
|
88 N 6 XY 0.000000 -0.000000 -0.000000 0.000000
|
|
89 N 6 XZ -0.000000 0.000000 -0.000000 -0.000000
|
|
90 N 6 YZ 0.000000 -0.091748 0.299204 0.000000
|
|
91 H 7 S 0.152675 0.639259 -0.035098 0.454733
|
|
92 H 7 S 1.928544 1.031569 -0.099276 0.679417
|
|
93 H 7 X 0.000000 -0.000000 0.000000 0.000000
|
|
94 H 7 Y -0.295233 -0.452304 0.440709 -0.536945
|
|
95 H 7 Z 0.102414 -0.462789 -0.139706 -0.382855
|
|
96 H 8 S 0.152675 -0.639259 0.035098 0.454733
|
|
97 H 8 S 1.928544 -1.031569 0.099276 0.679417
|
|
98 H 8 X 0.000000 -0.000000 0.000000 0.000000
|
|
99 H 8 Y 0.295233 -0.452304 0.440709 0.536945
|
|
100 H 8 Z 0.102414 0.462789 0.139706 -0.382855
|
|
101 H 9 S -0.152675 -0.639259 0.035098 -0.454733
|
|
102 H 9 S -1.928544 -1.031569 0.099276 -0.679417
|
|
103 H 9 X -0.000000 -0.000000 -0.000000 -0.000000
|
|
104 H 9 Y 0.295233 0.452304 -0.440709 0.536945
|
|
105 H 9 Z 0.102414 -0.462789 -0.139706 -0.382855
|
|
106 H 10 S -0.152675 0.639259 -0.035098 -0.454733
|
|
107 H 10 S -1.928544 1.031569 -0.099276 -0.679417
|
|
108 H 10 X -0.000000 0.000000 -0.000000 -0.000000
|
|
109 H 10 Y -0.295233 0.452304 -0.440709 -0.536945
|
|
110 H 10 Z 0.102414 0.462789 0.139706 -0.382855
|
|
... END OF RIGHT EOM NATURAL ORBITALS ...
|
|
..... DONE WITH EOM-CCSD .....
|
|
STEP CPU TIME = 44.28 TOTAL CPU TIME = 118.9 ( 2.0 MIN)
|
|
TOTAL WALL CLOCK TIME= 119.9 SECONDS, CPU UTILIZATION IS 99.13%
|
|
|
|
EOM-CCSD HAS FINISHED, NOW ENTERING THE MMCC23 PROGRAM
|
|
TO COMPUTE CR-EOMCCSD(T) AND/OR CR-CC(2,3) TRIPLES CORRECTIONS
|
|
|
|
------------------ -------------------
|
|
CR-CC(2,3) PROGRAM M. WLOCH, P.PIECUCH
|
|
------------------ -------------------
|
|
|
|
A TOTAL OF 1 STATES WILL BE TRIPLES CORRECTED
|
|
|
|
BEGINNING TRIPLES CORRECTION FOR STATE 0
|
|
MEMORY REQUIRED FOR XINTQUA= 21108062
|
|
MEMORY REQUIRED FOR XINTRIPL= 20829182
|
|
MEMORY REQUIRED FOR XINTRIH= 13091507
|
|
MEMORY REQUIRED FOR DEN12CR= 3102540 MTRIP= 1
|
|
MEMORY REQUIRED FOR XT3WT2NNN= 36302092 MTRIP= 1
|
|
LAMBDA CORRECTION FOR ROOT NO. 0
|
|
THE LARGEST L1 AND L2 AMPLITUDES FOR THIS ROOT ARE
|
|
|
|
GROUND STATE CCSD TOTAL ENERGY= -263.5640394345
|
|
|
|
MAIN RESULTS: CR-CC(2,3) = CR-CC(2,3),D = CR-CCSD(T)_L CALCULATIONS
|
|
[SEE P. PIECUCH AND M. WLOCH, J. CHEM. PHYS. 123, 224105 (2005);
|
|
P. PIECUCH, M. WLOCH, J.R. GOUR, AND A. KINAL, CHEM. PHYS. LETT.
|
|
418, 463 (2005)]
|
|
|
|
GROUND STATE CR-CC(2,3),A CORRECTION -0.032966, TOTAL E= -263.5970059328
|
|
GROUND STATE CR-CC(2,3),B CORRECTION -0.031076, TOTAL E= -263.5951149540
|
|
GROUND STATE CR-CC(2,3),C CORRECTION -0.037721, TOTAL E= -263.6017605054
|
|
GROUND STATE CR-CC(2,3),D CORRECTION -0.037683, TOTAL E= -263.6017227985
|
|
|
|
CR-CC(2,3),A ENERGY IS IDENTICAL TO THE CCSD(2)_T ENERGY.
|
|
CR-CC(2,3),D ENERGY IS IDENTICAL TO COMPLETE CR-CC(2,3) ENERGY (CR-CCSD(T)_L)
|
|
|
|
ADDITIONAL RESULTS: GROUND-STATE CR-EOMCCSD(T) CALCULATIONS
|
|
[SEE K. KOWALSKI AND P. PIECUCH, J. CHEM. PHYS. 120, 1715 (2004)]
|
|
|
|
GROUND STATE CR-CCSD(T)IA CORRECTION -0.022698, TOTAL E= -263.5867373987
|
|
GROUND STATE CR-CCSD(T)IB CORRECTION -0.021341, TOTAL E= -263.5853801524
|
|
GROUND STATE CR-CCSD(T)IC CORRECTION -0.026109, TOTAL E= -263.5901479993
|
|
GROUND STATE CR-CCSD(T)ID CORRECTION -0.026081, TOTAL E= -263.5901208895
|
|
GROUND STATE CR-CCSD(T)IIA CORRECTION -0.023771, TOTAL E= -263.5878101951
|
|
GROUND STATE CR-CCSD(T)IIB CORRECTION -0.022411, TOTAL E= -263.5864506868
|
|
GROUND STATE CR-CCSD(T)IIC CORRECTION -0.027187, TOTAL E= -263.5912264722
|
|
GROUND STATE CR-CCSD(T)IID CORRECTION -0.027160, TOTAL E= -263.5911993169
|
|
|
|
SUMMARY OF CR-CC(2,3) OR CR-CCSD(T)_L CALCULATIONS
|
|
|
|
THE MOST ACCURATE ENERGETICS IS PROVIDED BY CR-CC(2,3) = CR-CC(2,3),D
|
|
|
|
CCSD ENERGY: -263.5640394345 CORR.E= -0.8610284885
|
|
CR-CC(2,3),A OR CCSD(2)_T ENERGY: -263.5970059328 CORR.E= -0.8939949868
|
|
CR-CC(2,3) OR CR-CCSD(T)_L ENERGY: -263.6017227985 CORR.E= -0.8987118525
|
|
CPU TIME FOR TRIPLES CORRECTION FOR THIS STATE= 138.7
|
|
|
|
.... DONE WITH MMCC(2,3) TRIPLES CORRECTIONS ....
|
|
STEP CPU TIME = 138.67 TOTAL CPU TIME = 257.5 ( 4.3 MIN)
|
|
TOTAL WALL CLOCK TIME= 258.7 SECONDS, CPU UTILIZATION IS 99.56%
|
|
|
|
--------------------------------------
|
|
CCSD PROPERTIES...FOR THE GROUND STATE
|
|
USING THE EXPECTATION VALUE DENSITY
|
|
--------------------------------------
|
|
|
|
---------------------------------------
|
|
MULLIKEN AND LOWDIN POPULATION ANALYSES
|
|
---------------------------------------
|
|
|
|
----- POPULATIONS IN EACH AO -----
|
|
MULLIKEN LOWDIN
|
|
1 C 1 S 2.00401 1.87011
|
|
2 C 1 S 0.68265 0.49287
|
|
3 C 1 S 0.39083 0.26975
|
|
4 C 1 X 0.55433 0.50014
|
|
5 C 1 Y 0.72245 0.63515
|
|
6 C 1 Z 0.74739 0.65842
|
|
7 C 1 X 0.38681 0.41099
|
|
8 C 1 Y 0.17576 0.31003
|
|
9 C 1 Z 0.14923 0.30635
|
|
10 C 1 XX 0.03137 0.09056
|
|
11 C 1 YY 0.01686 0.19757
|
|
12 C 1 ZZ 0.01548 0.20034
|
|
13 C 1 XY 0.01598 0.02501
|
|
14 C 1 XZ 0.04231 0.03215
|
|
15 C 1 YZ 0.00000 0.09564
|
|
16 C 2 S 2.00401 1.87011
|
|
17 C 2 S 0.68265 0.49287
|
|
18 C 2 S 0.39083 0.26975
|
|
19 C 2 X 0.55433 0.50014
|
|
20 C 2 Y 0.72245 0.63515
|
|
21 C 2 Z 0.74739 0.65842
|
|
22 C 2 X 0.38681 0.41099
|
|
23 C 2 Y 0.17576 0.31003
|
|
24 C 2 Z 0.14923 0.30635
|
|
25 C 2 XX 0.03137 0.09056
|
|
26 C 2 YY 0.01686 0.19757
|
|
27 C 2 ZZ 0.01548 0.20034
|
|
28 C 2 XY 0.01598 0.02501
|
|
29 C 2 XZ 0.04231 0.03215
|
|
30 C 2 YZ 0.00000 0.09564
|
|
31 C 3 S 2.00401 1.87011
|
|
32 C 3 S 0.68265 0.49287
|
|
33 C 3 S 0.39083 0.26975
|
|
34 C 3 X 0.55433 0.50014
|
|
35 C 3 Y 0.72245 0.63515
|
|
36 C 3 Z 0.74739 0.65842
|
|
37 C 3 X 0.38681 0.41099
|
|
38 C 3 Y 0.17576 0.31003
|
|
39 C 3 Z 0.14923 0.30635
|
|
40 C 3 XX 0.03137 0.09056
|
|
41 C 3 YY 0.01686 0.19757
|
|
42 C 3 ZZ 0.01548 0.20034
|
|
43 C 3 XY 0.01598 0.02501
|
|
44 C 3 XZ 0.04231 0.03215
|
|
45 C 3 YZ 0.00000 0.09564
|
|
46 C 4 S 2.00401 1.87011
|
|
47 C 4 S 0.68265 0.49287
|
|
48 C 4 S 0.39083 0.26975
|
|
49 C 4 X 0.55433 0.50014
|
|
50 C 4 Y 0.72245 0.63515
|
|
51 C 4 Z 0.74739 0.65842
|
|
52 C 4 X 0.38681 0.41099
|
|
53 C 4 Y 0.17576 0.31003
|
|
54 C 4 Z 0.14923 0.30635
|
|
55 C 4 XX 0.03137 0.09056
|
|
56 C 4 YY 0.01686 0.19757
|
|
57 C 4 ZZ 0.01548 0.20034
|
|
58 C 4 XY 0.01598 0.02501
|
|
59 C 4 XZ 0.04231 0.03215
|
|
60 C 4 YZ 0.00000 0.09564
|
|
61 N 5 S 2.00377 1.89389
|
|
62 N 5 S 0.79285 0.57070
|
|
63 N 5 S 0.72512 0.38394
|
|
64 N 5 X 0.59952 0.54266
|
|
65 N 5 Y 0.75184 0.66785
|
|
66 N 5 Z 0.94108 0.89121
|
|
67 N 5 X 0.43905 0.47056
|
|
68 N 5 Y 0.26859 0.37520
|
|
69 N 5 Z 0.60599 0.60408
|
|
70 N 5 XX 0.01051 0.14756
|
|
71 N 5 YY 0.01047 0.19095
|
|
72 N 5 ZZ 0.01143 0.16317
|
|
73 N 5 XY 0.01111 0.02112
|
|
74 N 5 XZ 0.02274 0.01168
|
|
75 N 5 YZ 0.00000 0.04214
|
|
76 N 6 S 2.00377 1.89389
|
|
77 N 6 S 0.79285 0.57070
|
|
78 N 6 S 0.72512 0.38394
|
|
79 N 6 X 0.59952 0.54266
|
|
80 N 6 Y 0.75184 0.66785
|
|
81 N 6 Z 0.94108 0.89121
|
|
82 N 6 X 0.43905 0.47056
|
|
83 N 6 Y 0.26859 0.37520
|
|
84 N 6 Z 0.60599 0.60408
|
|
85 N 6 XX 0.01051 0.14756
|
|
86 N 6 YY 0.01047 0.19095
|
|
87 N 6 ZZ 0.01143 0.16317
|
|
88 N 6 XY 0.01111 0.02112
|
|
89 N 6 XZ 0.02274 0.01168
|
|
90 N 6 YZ 0.00000 0.04214
|
|
91 H 7 S 0.75620 0.59560
|
|
92 H 7 S 0.17835 0.24218
|
|
93 H 7 X 0.00697 0.01882
|
|
94 H 7 Y 0.01648 0.03633
|
|
95 H 7 Z 0.00951 0.02364
|
|
96 H 8 S 0.75620 0.59560
|
|
97 H 8 S 0.17835 0.24218
|
|
98 H 8 X 0.00697 0.01882
|
|
99 H 8 Y 0.01648 0.03633
|
|
100 H 8 Z 0.00951 0.02364
|
|
101 H 9 S 0.75620 0.59560
|
|
102 H 9 S 0.17835 0.24218
|
|
103 H 9 X 0.00697 0.01882
|
|
104 H 9 Y 0.01648 0.03633
|
|
105 H 9 Z 0.00951 0.02364
|
|
106 H 10 S 0.75620 0.59560
|
|
107 H 10 S 0.17835 0.24218
|
|
108 H 10 X 0.00697 0.01882
|
|
109 H 10 Y 0.01648 0.03633
|
|
110 H 10 Z 0.00951 0.02364
|
|
|
|
----- MULLIKEN ATOMIC OVERLAP POPULATIONS -----
|
|
(OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2)
|
|
|
|
1 2 3 4 5
|
|
|
|
1 4.8427332
|
|
2 -0.1101444 4.8427332
|
|
3 0.4404738 -0.0251716 4.8427332
|
|
4 -0.0251716 0.4404738 -0.1101444 4.8427332
|
|
5 0.4976506 0.4976506 -0.0538468 -0.0538468 6.3594327
|
|
6 -0.0538468 -0.0538468 0.4976506 0.4976506 -0.0130839
|
|
7 0.3832466 0.0033629 -0.0431756 0.0003275 -0.0242363
|
|
8 0.0033629 0.3832466 0.0003275 -0.0431756 -0.0242363
|
|
9 -0.0431756 0.0003275 0.3832466 0.0033629 0.0042893
|
|
10 0.0003275 -0.0431756 0.0033629 0.3832466 0.0042893
|
|
|
|
6 7 8 9 10
|
|
|
|
6 6.3594327
|
|
7 0.0042893 0.6479852
|
|
8 0.0042893 -0.0003038 0.6479852
|
|
9 -0.0242363 -0.0040742 0.0000910 0.6479852
|
|
10 -0.0242363 0.0000910 -0.0040742 -0.0003038 0.6479852
|
|
|
|
TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS
|
|
ATOM MULL.POP. CHARGE LOW.POP. CHARGE
|
|
1 C 5.935456 0.064544 6.095078 -0.095078
|
|
2 C 5.935456 0.064544 6.095078 -0.095078
|
|
3 C 5.935456 0.064544 6.095078 -0.095078
|
|
4 C 5.935456 0.064544 6.095078 -0.095078
|
|
5 N 7.194062 -0.194062 6.976706 0.023294
|
|
6 N 7.194062 -0.194062 6.976706 0.023294
|
|
7 H 0.967513 0.032487 0.916568 0.083432
|
|
8 H 0.967513 0.032487 0.916568 0.083432
|
|
9 H 0.967513 0.032487 0.916568 0.083432
|
|
10 H 0.967513 0.032487 0.916568 0.083432
|
|
|
|
MULLIKEN SPHERICAL HARMONIC POPULATIONS
|
|
ATOM S P D F G H I TOTAL
|
|
1 C 3.08 2.74 0.12 0.00 0.00 0.00 0.00 5.94
|
|
2 C 3.08 2.74 0.12 0.00 0.00 0.00 0.00 5.94
|
|
3 C 3.08 2.74 0.12 0.00 0.00 0.00 0.00 5.94
|
|
4 C 3.08 2.74 0.12 0.00 0.00 0.00 0.00 5.94
|
|
5 N 3.52 3.61 0.07 0.00 0.00 0.00 0.00 7.19
|
|
6 N 3.52 3.61 0.07 0.00 0.00 0.00 0.00 7.19
|
|
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 0.93 0.03 0.00 0.00 0.00 0.00 0.00 0.97
|
|
10 H 0.93 0.03 0.00 0.00 0.00 0.00 0.00 0.97
|
|
|
|
-------------------------------
|
|
BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050
|
|
-------------------------------
|
|
|
|
BOND BOND BOND
|
|
ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER
|
|
1 3 1.392 1.317 1 4 2.651 0.080 1 5 1.336 1.424
|
|
1 7 1.079 0.928 2 3 2.651 0.080 2 4 1.392 1.317
|
|
2 5 1.336 1.424 2 8 1.079 0.928 3 6 1.336 1.424
|
|
3 9 1.079 0.928 4 6 1.336 1.424 4 10 1.079 0.928
|
|
5 6 2.822 0.062
|
|
|
|
TOTAL BONDED FREE
|
|
ATOM VALENCE VALENCE VALENCE
|
|
1 C 4.101 3.744 0.358
|
|
2 C 4.101 3.744 0.358
|
|
3 C 4.101 3.744 0.358
|
|
4 C 4.101 3.744 0.358
|
|
5 N 3.335 2.934 0.401
|
|
6 N 3.335 2.934 0.401
|
|
7 H 1.003 0.938 0.065
|
|
8 H 1.003 0.938 0.065
|
|
9 H 1.003 0.938 0.065
|
|
10 H 1.003 0.938 0.065
|
|
|
|
---------------------
|
|
ELECTROSTATIC MOMENTS
|
|
---------------------
|
|
|
|
POINT 1 X Y Z (BOHR) CHARGE
|
|
0.000000 0.000000 0.000000 -0.00 (A.U.)
|
|
DX DY DZ /D/ (DEBYE)
|
|
0.000000 0.000000 0.000000 0.000000
|
|
...... END OF PROPERTY EVALUATION ......
|
|
STEP CPU TIME = 0.01 TOTAL CPU TIME = 257.6 ( 4.3 MIN)
|
|
TOTAL WALL CLOCK TIME= 258.7 SECONDS, CPU UTILIZATION IS 99.56%
|
|
39483401 WORDS OF DYNAMIC MEMORY USED
|
|
EXECUTION OF GAMESS TERMINATED NORMALLY Mon Jul 26 16:39:26 2021
|
|
DDI: 263640 bytes (0.3 MB / 0 MWords) used by master data server.
|
|
|
|
----------------------------------------
|
|
CPU timing information for all processes
|
|
========================================
|
|
0: 245.416 + 12.153 = 257.569
|
|
----------------------------------------
|
|
ddikick.x: exited gracefully.
|
|
----- accounting info -----
|
|
Files used on the master node compute-1-8.local were:
|
|
-rw-rw-r-- 1 scemama scemama 655040 Jul 26 16:39 /state/partition1/1174836/pyrazine.dat
|
|
-rw-rw-r-- 1 scemama scemama 1058 Jul 26 16:35 /state/partition1/1174836/pyrazine.F05
|
|
-rw-rw-r-- 1 scemama scemama 109449728 Jul 26 16:35 /state/partition1/1174836/pyrazine.F08
|
|
-rw-rw-r-- 1 scemama scemama 18400448 Jul 26 16:35 /state/partition1/1174836/pyrazine.F09
|
|
-rw-rw-r-- 1 scemama scemama 2454000 Jul 26 16:39 /state/partition1/1174836/pyrazine.F10
|
|
-rw-rw-r-- 1 scemama scemama 3627008 Jul 26 16:36 /state/partition1/1174836/pyrazine.F70
|
|
-rw-rw-r-- 1 scemama scemama 124101600 Jul 26 16:36 /state/partition1/1174836/pyrazine.F71
|
|
-rw-rw-r-- 1 scemama scemama 1116128224 Jul 26 16:35 /state/partition1/1174836/pyrazine.F72
|
|
-rw-rw-r-- 1 scemama scemama 69720 Jul 26 16:37 /state/partition1/1174836/pyrazine.F73
|
|
-rw-rw-r-- 1 scemama scemama 173602800 Jul 26 16:37 /state/partition1/1174836/pyrazine.F74
|
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-rw-rw-r-- 1 scemama scemama 0 Jul 26 16:35 /state/partition1/1174836/pyrazine.F75
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-rw-rw-r-- 1 scemama scemama 11205000 Jul 26 16:37 /state/partition1/1174836/pyrazine.F76
|
|
-rw-rw-r-- 1 scemama scemama 343072200 Jul 26 16:37 /state/partition1/1174836/pyrazine.F77
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-rw-rw-r-- 1 scemama scemama 0 Jul 26 16:36 /state/partition1/1174836/pyrazine.F80
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-rw-rw-r-- 1 scemama scemama 0 Jul 26 16:36 /state/partition1/1174836/pyrazine.F81
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-rw-rw-r-- 1 scemama scemama 12400200 Jul 26 16:36 /state/partition1/1174836/pyrazine.F82
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-rw-rw-r-- 1 scemama scemama 0 Jul 26 16:36 /state/partition1/1174836/pyrazine.F83
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-rw-rw-r-- 1 scemama scemama 0 Jul 26 16:36 /state/partition1/1174836/pyrazine.F84
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-rw-rw-r-- 1 scemama scemama 1215000 Jul 26 16:36 /state/partition1/1174836/pyrazine.F85
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-rw-rw-r-- 1 scemama scemama 379666568 Jul 26 16:36 /state/partition1/1174836/pyrazine.F86
|
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-rw-rw-r-- 1 scemama scemama 0 Jul 26 16:36 /state/partition1/1174836/pyrazine.F87
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-rw-rw-r-- 1 scemama scemama 0 Jul 26 16:36 /state/partition1/1174836/pyrazine.F88
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-rw-rw-r-- 1 scemama scemama 12410160 Jul 26 16:36 /state/partition1/1174836/pyrazine.F89
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-rw-rw-r-- 1 scemama scemama 881792 Jul 26 16:36 /state/partition1/1174836/pyrazine.F90
|
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-rw-rw-r-- 1 scemama scemama 3306720 Jul 26 16:36 /state/partition1/1174836/pyrazine.F91
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-rw-rw-r-- 1 scemama scemama 0 Jul 26 16:37 /state/partition1/1174836/pyrazine.F92
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-rw-rw-r-- 1 scemama scemama 0 Jul 26 16:37 /state/partition1/1174836/pyrazine.F93
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-rw-rw-r-- 1 scemama scemama 0 Jul 26 16:37 /state/partition1/1174836/pyrazine.F94
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-rw-rw-r-- 1 scemama scemama 49800 Jul 26 16:37 /state/partition1/1174836/pyrazine.F95
|
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-rw-rw-r-- 1 scemama scemama 62001000 Jul 26 16:37 /state/partition1/1174836/pyrazine.F96
|
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-rw-rw-r-- 1 scemama scemama 24820320 Jul 26 16:37 /state/partition1/1174836/pyrazine.F97
|
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-rw-rw-r-- 1 scemama scemama 49800 Jul 26 16:37 /state/partition1/1174836/pyrazine.F98
|
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-rw-rw-r-- 1 scemama scemama 62001000 Jul 26 16:37 /state/partition1/1174836/pyrazine.F99
|