3512 lines
219 KiB
Plaintext
3512 lines
219 KiB
Plaintext
----- GAMESS execution script 'rungms' -----
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This job is running on host compute-1-5.local
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under operating system Linux at Mon Jul 26 15:55:27 CEST 2021
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SLURM has assigned the following compute nodes to this run:
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compute-1-5
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Available scratch disk space (Kbyte units) at beginning of the job is
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Filesystem 1K-blocks Used Available Use% Mounted on
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/dev/sda5 261896396 61468 248508288 1% /state/partition1
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GAMESS temporary binary files will be written to /state/partition1/1174824
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GAMESS supplementary output files will be written to /state/partition1/1174824
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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 15:55:28 2021
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ECHO OF THE FIRST FEW INPUT CARDS -
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INPUT CARD> $CONTRL
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INPUT CARD> EXETYP=RUN COORD=UNIQUE UNITS=ANGS
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INPUT CARD> RUNTYP=ENERGY SCFTYP=RHF CITYP=NONE CCTYP=CR-CC(Q)
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INPUT CARD> MAXIT=100
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INPUT CARD> ISPHER=1
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INPUT CARD> MULT=1
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INPUT CARD> ICHARG=0
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INPUT CARD> MPLEVL=0
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INPUT CARD> MAXIT=200
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INPUT CARD> $END
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INPUT CARD>
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INPUT CARD> $SYSTEM
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INPUT CARD> MEMORY=40000000
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INPUT CARD> PARALL=.FALSE.
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INPUT CARD> $END
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INPUT CARD>
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INPUT CARD> $GUESS
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INPUT CARD> GUESS=HUCKEL
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INPUT CARD> $END
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INPUT CARD>
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INPUT CARD> $SCF
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INPUT CARD> SOSCF=.T.
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INPUT CARD> DIIS=.F.
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INPUT CARD> NOCONV=.F.
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INPUT CARD> SHIFT=.T.
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INPUT CARD> DAMP=.T.
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INPUT CARD> RSTRCT=.F.
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INPUT CARD> $END
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INPUT CARD>
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INPUT CARD> $BASIS
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INPUT CARD> GBASIS=CCD
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INPUT CARD> $END
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INPUT CARD>
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INPUT CARD> $DATA
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INPUT CARD>title
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INPUT CARD>C1 0
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INPUT CARD>C 6.0 0.00000000 1.12814594 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-CC(Q) VBTYP =NONE
|
|
DFTTYP=NONE TDDFT =NONE
|
|
MULT = 1 ICHARG= 0 NZVAR = 0 COORD =UNIQUE
|
|
PP =NONE RELWFN=NONE LOCAL =NONE NUMGRD= F
|
|
ISPHER= 1 NOSYM = 0 MAXIT = 200 UNITS =ANGS
|
|
PLTORB= F MOLPLT= F AIMPAC= F FRIEND=
|
|
NPRINT= 7 IREST = 0 GEOM =INPUT
|
|
NORMF = 0 NORMP = 0 ITOL = 20 ICUT = 9
|
|
INTTYP=BEST GRDTYP=BEST QMTTOL= 1.0E-06
|
|
|
|
$SYSTEM OPTIONS
|
|
---------------
|
|
REPLICATED MEMORY= 40000000 WORDS (ON EVERY NODE).
|
|
DISTRIBUTED MEMDDI= 0 MILLION WORDS IN AGGREGATE,
|
|
MEMDDI DISTRIBUTED OVER 1 PROCESSORS IS 0 WORDS/PROCESSOR.
|
|
TOTAL MEMORY REQUESTED ON EACH PROCESSOR= 40000000 WORDS.
|
|
TIMLIM= 525600.00 MINUTES, OR 365.0 DAYS.
|
|
PARALL= F BALTYP= DLB KDIAG= 0 COREFL= F
|
|
MXSEQ2= 300 MXSEQ3= 150 mem10= 0
|
|
|
|
----------------
|
|
PROPERTIES INPUT
|
|
----------------
|
|
|
|
MOMENTS FIELD POTENTIAL DENSITY
|
|
IEMOM = 1 IEFLD = 0 IEPOT = 0 IEDEN = 0
|
|
WHERE =COMASS WHERE =NUCLEI WHERE =NUCLEI WHERE =NUCLEI
|
|
OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH
|
|
IEMINT= 0 IEFINT= 0 IEDINT= 0
|
|
MORB = 0
|
|
EXTRAPOLATION IN EFFECT
|
|
DAMPING IN EFFECT
|
|
LEVEL SHIFTING IN EFFECT
|
|
SOSCF IN EFFECT
|
|
ORBITAL PRINTING OPTION: NPREO= 1 110 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
|
|
|
|
------------------------------------------
|
|
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= 0.1 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 22.22%
|
|
|
|
-------------
|
|
GUESS OPTIONS
|
|
-------------
|
|
GUESS =HUCKEL NORB = 0 NORDER= 0
|
|
MIX = F PRTMO = F PUNMO = F
|
|
TOLZ = 1.0E-08 TOLE = 1.0E-05
|
|
SYMDEN= F PURIFY= F
|
|
|
|
INITIAL GUESS ORBITALS GENERATED BY HUCKEL ROUTINE.
|
|
HUCKEL GUESS REQUIRES 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 = 0.01 TOTAL CPU TIME = 0.0 ( 0.0 MIN)
|
|
TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 25.00%
|
|
|
|
----------------------
|
|
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= 0.01
|
|
II,JST,KST,LST = 1 1 1 1 NREC = 1 INTLOC = 1
|
|
II,JST,KST,LST = 2 1 1 1 NREC = 1 INTLOC = 2
|
|
II,JST,KST,LST = 3 1 1 1 NREC = 1 INTLOC = 7
|
|
II,JST,KST,LST = 4 1 1 1 NREC = 1 INTLOC = 22
|
|
II,JST,KST,LST = 5 1 1 1 NREC = 1 INTLOC = 67
|
|
II,JST,KST,LST = 6 1 1 1 NREC = 1 INTLOC = 214
|
|
II,JST,KST,LST = 7 1 1 1 NREC = 1 INTLOC = 1189
|
|
II,JST,KST,LST = 8 1 1 1 NREC = 1 INTLOC = 1862
|
|
II,JST,KST,LST = 9 1 1 1 NREC = 1 INTLOC = 2707
|
|
II,JST,KST,LST = 10 1 1 1 NREC = 1 INTLOC = 3751
|
|
II,JST,KST,LST = 11 1 1 1 NREC = 1 INTLOC = 7128
|
|
II,JST,KST,LST = 12 1 1 1 NREC = 1 INTLOC =12125
|
|
II,JST,KST,LST = 13 1 1 1 NREC = 2 INTLOC =13688
|
|
II,JST,KST,LST = 14 1 1 1 NREC = 3 INTLOC = 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 = 2.46 TOTAL CPU TIME = 2.5 ( 0.0 MIN)
|
|
TOTAL WALL CLOCK TIME= 2.6 SECONDS, CPU UTILIZATION IS 95.77%
|
|
|
|
--------------------------
|
|
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
|
|
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
|
|
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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
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90 N 6 YZ 0.020092 0.000000 0.018075 0.000000 -0.015776
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91 H 7 S -0.119083 -0.157352 -0.009263 0.217057 0.193856
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92 H 7 S -0.030082 -0.036911 0.001317 0.059604 0.062557
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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 0.012864 0.012469 -0.000633 -0.013993 -0.012175
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95 H 7 Z 0.005377 0.007323 0.004354 -0.011649 -0.004787
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96 H 8 S 0.119083 -0.157352 0.009263 0.217057 -0.193856
|
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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
|
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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 -0.012864 -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
|
|
11 C 1 YY 0.003506 0.008264 0.000000 0.003598 0.008549
|
|
12 C 1 ZZ 0.004163 -0.016615 0.000000 0.001615 0.006496
|
|
13 C 1 XY 0.000000 0.000000 -0.020020 0.000000 0.000000
|
|
14 C 1 XZ 0.000000 0.000000 -0.007084 0.000000 0.000000
|
|
15 C 1 YZ -0.015373 0.016303 0.000000 -0.012111 0.022173
|
|
16 C 2 S 0.015262 0.007421 0.000000 0.028023 0.018719
|
|
17 C 2 S -0.063494 -0.081420 0.000000 0.004627 -0.015666
|
|
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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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28 C 2 XY 0.000000 0.000000 0.020020 0.000000 0.000000
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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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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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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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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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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
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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
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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
|
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40 C 3 XX 0.010780 -0.001201 -0.000112 0.039391 -0.122415
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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
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54 C 4 Z -1.239157 2.505062 1.941568 1.311053 -0.147020
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55 C 4 XX 0.010780 0.001201 -0.000112 -0.039391 -0.122415
|
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56 C 4 YY 0.010330 -0.001823 0.037775 -0.015729 0.082450
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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
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86 N 6 YY -0.008257 0.000000 -0.052063 0.000000 -0.004744
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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
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91 H 7 S 0.120384 0.004735 0.069416 0.187213 0.384319
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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
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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
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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
|
|
|
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36 37 38 39 40
|
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0.6408 0.6551 0.7007 0.7031 0.7097
|
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A A A A A
|
|
1 C 1 S -0.072175 0.000000 -0.157549 0.000000 0.189841
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2 C 1 S -0.165092 0.000000 -0.263183 0.000000 0.467706
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3 C 1 S 0.450571 0.000000 0.683360 0.000000 -0.337565
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4 C 1 X 0.000000 0.487553 0.000000 -0.475778 0.000000
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5 C 1 Y 0.277503 0.000000 -0.013310 0.000000 -0.110899
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6 C 1 Z -0.178228 0.000000 0.324289 0.000000 -0.143320
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7 C 1 X 0.000000 -0.440713 0.000000 0.505470 0.000000
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8 C 1 Y -0.365498 0.000000 -0.349582 0.000000 0.108479
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9 C 1 Z 0.460368 0.000000 -0.179924 0.000000 0.403770
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10 C 1 XX 0.000084 0.000000 0.127001 0.000000 -0.001913
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11 C 1 YY -0.034178 0.000000 -0.062432 0.000000 -0.088785
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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
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16 C 2 S 0.072175 0.000000 0.157549 0.000000 0.189841
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17 C 2 S 0.165092 0.000000 0.263183 0.000000 0.467706
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18 C 2 S -0.450571 0.000000 -0.683360 0.000000 -0.337565
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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
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22 C 2 X 0.000000 -0.440713 0.000000 -0.505470 0.000000
|
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23 C 2 Y -0.365498 0.000000 -0.349582 0.000000 -0.108479
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24 C 2 Z -0.460368 0.000000 0.179924 0.000000 0.403770
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25 C 2 XX -0.000084 0.000000 -0.127001 0.000000 -0.001913
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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
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30 C 2 YZ -0.129921 0.000000 -0.030553 0.000000 0.068421
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31 C 3 S -0.072175 0.000000 -0.157549 0.000000 0.189841
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32 C 3 S -0.165092 0.000000 -0.263183 0.000000 0.467706
|
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33 C 3 S 0.450571 0.000000 0.683360 0.000000 -0.337565
|
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34 C 3 X 0.000000 0.487553 0.000000 -0.475778 0.000000
|
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35 C 3 Y 0.277503 0.000000 -0.013310 0.000000 -0.110899
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36 C 3 Z 0.178228 0.000000 -0.324289 0.000000 0.143320
|
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37 C 3 X 0.000000 -0.440713 0.000000 0.505470 0.000000
|
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38 C 3 Y -0.365498 0.000000 -0.349582 0.000000 0.108479
|
|
39 C 3 Z -0.460368 0.000000 0.179924 0.000000 -0.403770
|
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40 C 3 XX 0.000084 0.000000 0.127001 0.000000 -0.001913
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46 C 4 S 0.072175 0.000000 0.157549 0.000000 0.189841
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47 C 4 S 0.165092 0.000000 0.263183 0.000000 0.467706
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49 C 4 X 0.000000 0.487553 0.000000 0.475778 0.000000
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50 C 4 Y 0.277503 0.000000 -0.013310 0.000000 0.110899
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51 C 4 Z -0.178228 0.000000 0.324289 0.000000 0.143320
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52 C 4 X 0.000000 -0.440713 0.000000 -0.505470 0.000000
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53 C 4 Y -0.365498 0.000000 -0.349582 0.000000 -0.108479
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56 C 4 YY 0.034178 0.000000 0.062432 0.000000 -0.088785
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57 C 4 ZZ -0.034094 0.000000 0.064570 0.000000 0.090698
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70 N 5 XX 0.000000 0.000000 0.000000 0.000000 -0.031094
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82 N 6 X 0.000000 0.145457 0.000000 0.000000 0.000000
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83 N 6 Y -0.155716 0.000000 -0.455428 0.000000 0.000000
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84 N 6 Z 0.000000 0.000000 0.000000 0.000000 0.237572
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85 N 6 XX 0.000000 0.000000 0.000000 0.000000 -0.031094
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86 N 6 YY 0.000000 0.000000 0.000000 0.000000 0.044821
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89 N 6 XZ 0.000000 0.029114 0.000000 0.000000 0.000000
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90 N 6 YZ -0.091214 0.000000 0.017219 0.000000 0.000000
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91 H 7 S -0.319983 0.000000 -0.275953 0.000000 -0.240746
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92 H 7 S 0.277689 0.000000 0.245969 0.000000 0.260351
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93 H 7 X 0.000000 0.021304 0.000000 0.003465 0.000000
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94 H 7 Y -0.053699 0.000000 -0.057703 0.000000 -0.052973
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95 H 7 Z -0.029792 0.000000 -0.031458 0.000000 -0.000753
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97 H 8 S -0.277689 0.000000 -0.245969 0.000000 0.260351
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98 H 8 X 0.000000 0.021304 0.000000 -0.003465 0.000000
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99 H 8 Y -0.053699 0.000000 -0.057703 0.000000 0.052973
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100 H 8 Z 0.029792 0.000000 0.031458 0.000000 -0.000753
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102 H 9 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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4 C 1 X 0.514649 0.000000 0.000000 0.523515 0.000000
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5 C 1 Y 0.000000 -0.260548 0.086874 0.000000 0.461629
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9 C 1 Z 0.000000 -0.466905 1.539476 0.000000 -1.512266
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11 C 1 YY 0.000000 -0.125188 0.208444 0.000000 -0.077622
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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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15 C 1 YZ 0.000000 0.146901 0.059995 0.000000 -0.055623
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16 C 2 S 0.000000 0.045078 -0.052573 0.000000 0.016892
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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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26 C 2 YY 0.000000 -0.125188 0.208444 0.000000 0.077622
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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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66 N 5 Z 0.000000 0.395895 -0.248720 0.000000 0.000000
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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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69 N 5 Z 0.000000 -0.328309 -0.014499 0.000000 0.000000
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70 N 5 XX 0.000000 -0.098078 0.048911 0.000000 0.000000
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77 N 6 S 0.000000 -0.197573 -0.086503 0.000000 0.000000
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78 N 6 S 0.000000 1.130343 0.580218 0.000000 0.000000
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79 N 6 X -0.078022 0.000000 0.000000 0.000000 0.000000
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80 N 6 Y 0.000000 0.000000 0.000000 0.000000 -0.085948
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81 N 6 Z 0.000000 -0.395895 -0.248720 0.000000 0.000000
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82 N 6 X -0.156376 0.000000 0.000000 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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87 N 6 ZZ 0.000000 -0.013125 -0.034473 0.000000 0.000000
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88 N 6 XY 0.000000 0.000000 0.000000 -0.041753 0.000000
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91 H 7 S 0.000000 -0.001081 0.241346 0.000000 -0.190071
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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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108 H 10 X -0.017624 0.000000 0.000000 -0.004539 0.000000
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109 H 10 Y 0.000000 0.003748 0.099143 0.000000 0.107076
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110 H 10 Z 0.000000 -0.008432 0.029770 0.000000 0.089092
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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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60 C 4 YZ -0.087948 -0.050163 -0.090460 0.100647 0.000000
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61 N 5 S 0.000000 0.000000 -0.077211 -0.021688 0.000000
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62 N 5 S 0.000000 0.000000 -0.237193 -0.090273 0.000000
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63 N 5 S 0.000000 0.000000 1.103589 -0.155008 0.000000
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64 N 5 X 0.000000 0.000000 0.000000 0.000000 -0.185596
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65 N 5 Y -0.003739 0.234562 0.000000 0.000000 0.000000
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66 N 5 Z 0.000000 0.000000 0.230458 -0.177188 0.000000
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67 N 5 X 0.000000 0.000000 0.000000 0.000000 0.068574
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68 N 5 Y -0.103689 0.627299 0.000000 0.000000 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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101 H 9 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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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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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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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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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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61 N 5 S 0.012519 0.043866 0.000000 -0.005815 0.000000
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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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100 H 8 Z 0.000000 0.007567 0.000000 0.000000 -0.041231
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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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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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61 62 63 64 65
|
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1.3199 1.3797 1.3963 1.4130 1.4279
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A A A A A
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4 C 1 X 0.000000 0.000000 -0.085662 0.013080 0.098431
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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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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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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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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
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94 H 7 Y -0.062838 0.020300 0.000000 0.000000 0.000000
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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
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98 H 8 X 0.000000 0.000000 0.268085 0.207519 0.076468
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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
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|
|
|
66 67 68 69 70
|
|
1.5219 1.5836 1.6268 1.7427 1.8068
|
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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
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|
3 C 1 S 0.372368 -3.092162 -1.160396 0.212612 -0.471452
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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 0.145378 -0.196548 0.133417 0.032824 0.128807
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6 C 1 Z -0.040701 0.143350 -0.174739 -0.118311 -0.016004
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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 0.484398 2.278730 0.561068 -0.369327 0.319072
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9 C 1 Z 0.420308 2.755019 -0.155737 0.378778 -0.529136
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10 C 1 XX -0.318093 -0.050199 0.263345 -0.063154 0.145401
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11 C 1 YY 0.242215 0.107180 -0.203741 0.315930 -0.186565
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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
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16 C 2 S -0.128116 -0.308637 0.093963 -0.028614 -0.039699
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17 C 2 S -0.233388 -0.591660 0.185659 -0.085344 -0.123912
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18 C 2 S 0.372368 3.092162 -1.160396 -0.212612 -0.471452
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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 -0.145378 -0.196548 -0.133417 0.032824 -0.128807
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21 C 2 Z -0.040701 -0.143350 -0.174739 0.118311 -0.016004
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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 -0.484398 2.278730 -0.561068 -0.369327 -0.319072
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24 C 2 Z 0.420308 -2.755019 -0.155737 -0.378778 -0.529136
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25 C 2 XX -0.318093 0.050199 0.263345 0.063154 0.145401
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26 C 2 YY 0.242215 -0.107180 -0.203741 -0.315930 -0.186565
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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
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31 C 3 S -0.128116 -0.308637 0.093963 0.028614 -0.039699
|
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32 C 3 S -0.233388 -0.591660 0.185659 0.085344 -0.123912
|
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33 C 3 S 0.372368 3.092162 -1.160396 0.212612 -0.471452
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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 0.145378 0.196548 0.133417 0.032824 0.128807
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36 C 3 Z 0.040701 0.143350 0.174739 0.118311 0.016004
|
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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 0.484398 -2.278730 0.561068 -0.369327 0.319072
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39 C 3 Z -0.420308 2.755019 0.155737 -0.378778 0.529136
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40 C 3 XX -0.318093 0.050199 0.263345 -0.063154 0.145401
|
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41 C 3 YY 0.242215 -0.107180 -0.203741 0.315930 -0.186565
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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
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47 C 4 S -0.233388 0.591660 0.185659 -0.085344 -0.123912
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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
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51 C 4 Z 0.040701 -0.143350 0.174739 -0.118311 0.016004
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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 -0.484398 -2.278730 -0.561068 -0.369327 -0.319072
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54 C 4 Z -0.420308 -2.755019 0.155737 0.378778 0.529136
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55 C 4 XX -0.318093 -0.050199 0.263345 0.063154 0.145401
|
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56 C 4 YY 0.242215 0.107180 -0.203741 -0.315930 -0.186565
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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
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69 N 5 Z -0.727844 0.000000 -0.781376 0.000000 0.064956
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70 N 5 XX -0.045634 0.000000 0.180640 0.000000 -0.053385
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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
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77 N 6 S -0.381747 0.000000 -0.977024 0.000000 0.262349
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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
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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 1.236477 0.000000 0.126517 0.000000
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84 N 6 Z 0.727844 0.000000 0.781376 0.000000 -0.064956
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85 N 6 XX -0.045634 0.000000 0.180640 0.000000 -0.053385
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86 N 6 YY -0.030124 0.000000 -0.088416 0.000000 -0.056204
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87 N 6 ZZ 0.075758 0.000000 -0.092224 0.000000 0.109589
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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 -0.088573 0.000000 0.013334 0.000000
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91 H 7 S -0.605187 -0.540281 0.041811 -0.097177 -0.020171
|
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92 H 7 S -0.195655 -1.033550 -0.021095 0.121269 0.040206
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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 -0.078103 -0.132480 0.029997 0.139116 -0.256703
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95 H 7 Z -0.037963 -0.073522 -0.129351 -0.335183 0.318333
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96 H 8 S -0.605187 0.540281 0.041811 0.097177 -0.020171
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97 H 8 S -0.195655 1.033550 -0.021095 -0.121269 0.040206
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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 0.078103 -0.132480 -0.029997 0.139116 0.256703
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100 H 8 Z -0.037963 0.073522 -0.129351 0.335183 0.318333
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101 H 9 S -0.605187 0.540281 0.041811 -0.097177 -0.020171
|
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102 H 9 S -0.195655 1.033550 -0.021095 0.121269 0.040206
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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 -0.078103 0.132480 0.029997 0.139116 -0.256703
|
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105 H 9 Z 0.037963 -0.073522 0.129351 0.335183 -0.318333
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106 H 10 S -0.605187 -0.540281 0.041811 0.097177 -0.020171
|
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107 H 10 S -0.195655 -1.033550 -0.021095 -0.121269 0.040206
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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 0.078103 0.132480 -0.029997 0.139116 0.256703
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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
|
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A A A A A
|
|
1 C 1 S 0.000000 -0.086167 0.078789 -0.190947 0.000000
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2 C 1 S 0.000000 -0.182457 0.200289 -0.406747 0.000000
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3 C 1 S 0.000000 1.081340 0.485816 -0.339370 0.000000
|
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4 C 1 X -0.160353 0.000000 0.000000 0.000000 -0.144178
|
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5 C 1 Y 0.000000 0.103839 0.062984 0.078506 0.000000
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6 C 1 Z 0.000000 -0.020061 -0.329671 0.155130 0.000000
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7 C 1 X -0.466861 0.000000 0.000000 0.000000 -0.166316
|
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8 C 1 Y 0.000000 1.114720 1.350923 0.095153 0.000000
|
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9 C 1 Z 0.000000 -1.408619 -1.156874 -0.541530 0.000000
|
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10 C 1 XX 0.000000 0.131554 0.045226 -0.224012 0.000000
|
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11 C 1 YY 0.000000 -0.115344 -0.234702 -0.171407 0.000000
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12 C 1 ZZ 0.000000 -0.016210 0.189476 0.395419 0.000000
|
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13 C 1 XY -0.072271 0.000000 0.000000 0.000000 -0.176012
|
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14 C 1 XZ 0.481824 0.000000 0.000000 0.000000 -0.248141
|
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15 C 1 YZ 0.000000 0.276753 0.071714 -0.101055 0.000000
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67 N 5 X 0.000000 0.000000 0.000000 0.000000 0.244937
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82 N 6 X 0.000000 0.000000 0.000000 0.000000 0.244937
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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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98 H 8 X -0.275670 0.000000 0.000000 0.000000 0.554260
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100 H 8 Z 0.000000 0.361024 -0.423418 0.109307 0.000000
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107 H 10 S 0.000000 -0.004244 -0.152438 -0.013472 0.000000
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76 77 78 79 80
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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
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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
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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
|
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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
|
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4 C 1 X -0.083741 0.000000 0.000000 0.000000 0.000000
|
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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
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10 C 1 XX 0.000000 0.445531 -0.559635 -0.046841 0.567110
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11 C 1 YY 0.000000 -0.318116 -0.157967 0.276489 -0.100807
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12 C 1 ZZ 0.000000 -0.127415 0.717602 -0.229648 -0.466304
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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
|
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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
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20 C 2 Y 0.000000 0.002967 -0.047011 0.091643 0.219874
|
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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
|
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23 C 2 Y 0.000000 0.831599 -0.126291 -0.165768 1.191638
|
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24 C 2 Z 0.000000 -0.617309 -1.594307 -0.087949 -1.670661
|
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25 C 2 XX 0.000000 -0.445531 -0.559635 -0.046841 -0.567110
|
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26 C 2 YY 0.000000 0.318116 -0.157967 0.276489 0.100807
|
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27 C 2 ZZ 0.000000 0.127415 0.717602 -0.229648 0.466304
|
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28 C 2 XY 0.044394 0.000000 0.000000 0.000000 0.000000
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29 C 2 XZ 0.721006 0.000000 0.000000 0.000000 0.000000
|
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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
|
|
35 C 3 Y 0.000000 0.002967 -0.047011 -0.091643 -0.219874
|
|
36 C 3 Z 0.000000 0.238325 -0.605373 -0.039822 0.424142
|
|
37 C 3 X -0.145010 0.000000 0.000000 0.000000 0.000000
|
|
38 C 3 Y 0.000000 0.831599 -0.126291 0.165768 -1.191638
|
|
39 C 3 Z 0.000000 -0.617309 -1.594307 0.087949 1.670661
|
|
40 C 3 XX 0.000000 0.445531 0.559635 -0.046841 -0.567110
|
|
41 C 3 YY 0.000000 -0.318116 0.157967 0.276489 0.100807
|
|
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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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73 N 5 XY 0.000000 0.800808 0.000000 0.000000 0.000000
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76 N 6 S 0.226988 0.000000 0.000000 0.000000 0.000000
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77 N 6 S 0.437039 0.000000 0.000000 0.000000 0.000000
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78 N 6 S -1.542627 0.000000 0.000000 0.000000 0.000000
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79 N 6 X 0.000000 0.000000 0.036314 0.000000 0.000000
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80 N 6 Y 0.000000 0.000000 0.000000 -0.101494 -0.467842
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81 N 6 Z 0.014921 0.000000 0.000000 0.000000 0.000000
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82 N 6 X 0.000000 0.000000 0.437328 0.000000 0.000000
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83 N 6 Y 0.000000 0.000000 0.000000 0.047047 1.637156
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84 N 6 Z -0.859256 0.000000 0.000000 0.000000 0.000000
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85 N 6 XX 0.459760 0.000000 0.000000 0.000000 0.000000
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86 N 6 YY -0.094271 0.000000 0.000000 0.000000 0.000000
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87 N 6 ZZ -0.365489 0.000000 0.000000 0.000000 0.000000
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88 N 6 XY 0.000000 0.800808 0.000000 0.000000 0.000000
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89 N 6 XZ 0.000000 0.000000 0.694504 0.000000 0.000000
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90 N 6 YZ 0.000000 0.000000 0.000000 0.100671 0.359165
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91 H 7 S -0.403895 0.000000 0.000000 0.855859 0.307809
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92 H 7 S -0.395775 0.000000 0.000000 0.382721 -0.063126
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93 H 7 X 0.000000 0.057983 0.242873 0.000000 0.000000
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94 H 7 Y 0.547649 0.000000 0.000000 -0.647711 -0.024950
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95 H 7 Z 0.181962 0.000000 0.000000 -0.481595 -0.469833
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96 H 8 S -0.403895 0.000000 0.000000 -0.855859 -0.307809
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97 H 8 S -0.395775 0.000000 0.000000 -0.382721 0.063126
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98 H 8 X 0.000000 -0.057983 0.242873 0.000000 0.000000
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99 H 8 Y -0.547649 0.000000 0.000000 -0.647711 -0.024950
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100 H 8 Z 0.181962 0.000000 0.000000 0.481595 0.469833
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101 H 9 S 0.403895 0.000000 0.000000 0.855859 -0.307809
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102 H 9 S 0.395775 0.000000 0.000000 0.382721 0.063126
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103 H 9 X 0.000000 0.057983 -0.242873 0.000000 0.000000
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104 H 9 Y -0.547649 0.000000 0.000000 -0.647711 0.024950
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105 H 9 Z 0.181962 0.000000 0.000000 0.481595 -0.469833
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106 H 10 S 0.403895 0.000000 0.000000 -0.855859 0.307809
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107 H 10 S 0.395775 0.000000 0.000000 -0.382721 -0.063126
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108 H 10 X 0.000000 -0.057983 -0.242873 0.000000 0.000000
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109 H 10 Y 0.547649 0.000000 0.000000 -0.647711 0.024950
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110 H 10 Z 0.181962 0.000000 0.000000 -0.481595 0.469833
|
|
|
|
96 97 98 99 100
|
|
2.8563 2.8771 2.8989 3.1315 3.1767
|
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A A A A A
|
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1 C 1 S 0.000000 -0.049986 -0.220234 -0.227744 0.059303
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2 C 1 S 0.000000 0.009697 -0.517081 -0.501522 0.073460
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3 C 1 S 0.000000 2.908938 -0.966071 -0.557015 -0.549486
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4 C 1 X 0.015982 0.000000 0.000000 0.000000 0.000000
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5 C 1 Y 0.000000 0.006862 -0.178013 0.486037 0.258716
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6 C 1 Z 0.000000 0.346674 -0.330028 -0.088531 -0.348109
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7 C 1 X -0.017638 0.000000 0.000000 0.000000 0.000000
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8 C 1 Y 0.000000 -0.055573 0.102102 0.214829 0.236683
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9 C 1 Z 0.000000 -0.945124 -0.153987 -0.390929 -0.166792
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10 C 1 XX 0.000000 -0.463818 0.270081 0.008405 0.158361
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11 C 1 YY 0.000000 0.698140 -0.400269 -0.255094 0.295622
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12 C 1 ZZ 0.000000 -0.234322 0.130188 0.246689 -0.453983
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13 C 1 XY -0.333115 0.000000 0.000000 0.000000 0.000000
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14 C 1 XZ 0.489111 0.000000 0.000000 0.000000 0.000000
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15 C 1 YZ 0.000000 -0.439504 -0.324123 0.254379 0.208076
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16 C 2 S 0.000000 -0.049986 -0.220234 0.227744 0.059303
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17 C 2 S 0.000000 0.009697 -0.517081 0.501522 0.073460
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18 C 2 S 0.000000 2.908938 -0.966071 0.557015 -0.549486
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19 C 2 X -0.015982 0.000000 0.000000 0.000000 0.000000
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20 C 2 Y 0.000000 -0.006862 0.178013 0.486037 -0.258716
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21 C 2 Z 0.000000 0.346674 -0.330028 0.088531 -0.348109
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22 C 2 X 0.017638 0.000000 0.000000 0.000000 0.000000
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23 C 2 Y 0.000000 0.055573 -0.102102 0.214829 -0.236683
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24 C 2 Z 0.000000 -0.945124 -0.153987 0.390929 -0.166792
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25 C 2 XX 0.000000 -0.463818 0.270081 -0.008405 0.158361
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26 C 2 YY 0.000000 0.698140 -0.400269 0.255094 0.295622
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27 C 2 ZZ 0.000000 -0.234322 0.130188 -0.246689 -0.453983
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28 C 2 XY -0.333115 0.000000 0.000000 0.000000 0.000000
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29 C 2 XZ -0.489111 0.000000 0.000000 0.000000 0.000000
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30 C 2 YZ 0.000000 0.439504 0.324123 0.254379 -0.208076
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31 C 3 S 0.000000 0.049986 -0.220234 -0.227744 0.059303
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32 C 3 S 0.000000 -0.009697 -0.517081 -0.501522 0.073460
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33 C 3 S 0.000000 -2.908938 -0.966071 -0.557015 -0.549486
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34 C 3 X -0.015982 0.000000 0.000000 0.000000 0.000000
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35 C 3 Y 0.000000 -0.006862 -0.178013 0.486037 0.258716
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36 C 3 Z 0.000000 0.346674 0.330028 0.088531 0.348109
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37 C 3 X 0.017638 0.000000 0.000000 0.000000 0.000000
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38 C 3 Y 0.000000 0.055573 0.102102 0.214829 0.236683
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39 C 3 Z 0.000000 -0.945124 0.153987 0.390929 0.166792
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40 C 3 XX 0.000000 0.463818 0.270081 0.008405 0.158361
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41 C 3 YY 0.000000 -0.698140 -0.400269 -0.255094 0.295622
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42 C 3 ZZ 0.000000 0.234322 0.130188 0.246689 -0.453983
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43 C 3 XY 0.333115 0.000000 0.000000 0.000000 0.000000
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44 C 3 XZ 0.489111 0.000000 0.000000 0.000000 0.000000
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45 C 3 YZ 0.000000 -0.439504 0.324123 -0.254379 -0.208076
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46 C 4 S 0.000000 0.049986 -0.220234 0.227744 0.059303
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47 C 4 S 0.000000 -0.009697 -0.517081 0.501522 0.073460
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48 C 4 S 0.000000 -2.908938 -0.966071 0.557015 -0.549486
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49 C 4 X 0.015982 0.000000 0.000000 0.000000 0.000000
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50 C 4 Y 0.000000 0.006862 0.178013 0.486037 -0.258716
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51 C 4 Z 0.000000 0.346674 0.330028 -0.088531 0.348109
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52 C 4 X -0.017638 0.000000 0.000000 0.000000 0.000000
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53 C 4 Y 0.000000 -0.055573 -0.102102 0.214829 -0.236683
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54 C 4 Z 0.000000 -0.945124 0.153987 -0.390929 0.166792
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55 C 4 XX 0.000000 0.463818 0.270081 -0.008405 0.158361
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56 C 4 YY 0.000000 -0.698140 -0.400269 0.255094 0.295622
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57 C 4 ZZ 0.000000 0.234322 0.130188 -0.246689 -0.453983
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58 C 4 XY 0.333115 0.000000 0.000000 0.000000 0.000000
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59 C 4 XZ -0.489111 0.000000 0.000000 0.000000 0.000000
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60 C 4 YZ 0.000000 0.439504 -0.324123 -0.254379 0.208076
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61 N 5 S 0.000000 -0.085650 -0.370171 0.000000 -0.192292
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62 N 5 S 0.000000 -0.273375 -0.714858 0.000000 -0.339496
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63 N 5 S 0.000000 -1.454336 1.966109 0.000000 1.520271
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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 0.000000 0.136755 0.000000
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66 N 5 Z 0.000000 0.341117 0.024064 0.000000 0.000110
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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 0.000000 1.195239 0.000000
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69 N 5 Z 0.000000 0.852415 -0.849976 0.000000 -0.172629
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70 N 5 XX 0.000000 0.445186 -0.532080 0.000000 -0.314368
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71 N 5 YY 0.000000 -0.245314 0.093342 0.000000 0.863456
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72 N 5 ZZ 0.000000 -0.199872 0.438739 0.000000 -0.549088
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73 N 5 XY -0.803822 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 0.000000 0.000000 -0.966498 0.000000
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76 N 6 S 0.000000 0.085650 -0.370171 0.000000 -0.192292
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77 N 6 S 0.000000 0.273375 -0.714858 0.000000 -0.339496
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78 N 6 S 0.000000 1.454336 1.966109 0.000000 1.520271
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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 0.000000 0.136755 0.000000
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81 N 6 Z 0.000000 0.341117 -0.024064 0.000000 -0.000110
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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 0.000000 1.195239 0.000000
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84 N 6 Z 0.000000 0.852415 0.849976 0.000000 0.172629
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85 N 6 XX 0.000000 -0.445186 -0.532080 0.000000 -0.314368
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86 N 6 YY 0.000000 0.245314 0.093342 0.000000 0.863456
|
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87 N 6 ZZ 0.000000 0.199872 0.438739 0.000000 -0.549088
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88 N 6 XY 0.803822 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 0.000000 0.966498 0.000000
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91 H 7 S 0.000000 -0.435167 0.690023 -0.055638 -0.118072
|
|
92 H 7 S 0.000000 -0.167300 0.212243 -0.037945 0.022006
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93 H 7 X 0.017973 0.000000 0.000000 0.000000 0.000000
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|
94 H 7 Y 0.000000 0.107383 -0.521178 0.156440 -0.079450
|
|
95 H 7 Z 0.000000 0.526206 -0.331625 -0.046173 0.264130
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|
96 H 8 S 0.000000 -0.435167 0.690023 0.055638 -0.118072
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|
97 H 8 S 0.000000 -0.167300 0.212243 0.037945 0.022006
|
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98 H 8 X -0.017973 0.000000 0.000000 0.000000 0.000000
|
|
99 H 8 Y 0.000000 -0.107383 0.521178 0.156440 0.079450
|
|
100 H 8 Z 0.000000 0.526206 -0.331625 0.046173 0.264130
|
|
101 H 9 S 0.000000 0.435167 0.690023 -0.055638 -0.118072
|
|
102 H 9 S 0.000000 0.167300 0.212243 -0.037945 0.022006
|
|
103 H 9 X -0.017973 0.000000 0.000000 0.000000 0.000000
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|
104 H 9 Y 0.000000 -0.107383 -0.521178 0.156440 -0.079450
|
|
105 H 9 Z 0.000000 0.526206 0.331625 0.046173 -0.264130
|
|
106 H 10 S 0.000000 0.435167 0.690023 0.055638 -0.118072
|
|
107 H 10 S 0.000000 0.167300 0.212243 0.037945 0.022006
|
|
108 H 10 X 0.017973 0.000000 0.000000 0.000000 0.000000
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|
109 H 10 Y 0.000000 0.107383 0.521178 0.156440 0.079450
|
|
110 H 10 Z 0.000000 0.526206 0.331625 -0.046173 -0.264130
|
|
|
|
101 102 103 104
|
|
3.2041 3.2360 3.3252 3.7733
|
|
A A A A
|
|
1 C 1 S -0.232438 0.010140 -0.021547 -0.041339
|
|
2 C 1 S -0.579857 -0.054341 -0.110706 -0.101709
|
|
3 C 1 S -2.314506 -1.360905 -1.237257 0.231293
|
|
4 C 1 X 0.000000 0.000000 0.000000 0.000000
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|
5 C 1 Y 0.067756 0.233861 -0.400083 0.255395
|
|
6 C 1 Z -0.048393 -0.475762 -0.226363 0.202871
|
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7 C 1 X 0.000000 0.000000 0.000000 0.000000
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8 C 1 Y 0.909846 0.603294 -0.126178 0.445492
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9 C 1 Z 0.279709 -0.167033 0.238869 -0.134858
|
|
10 C 1 XX 0.387455 0.216551 0.325643 0.005797
|
|
11 C 1 YY 0.089065 -0.665369 -0.360892 0.495761
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|
12 C 1 ZZ -0.476520 0.448818 0.035249 -0.501558
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13 C 1 XY 0.000000 0.000000 0.000000 0.000000
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14 C 1 XZ 0.000000 0.000000 0.000000 0.000000
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15 C 1 YZ -0.459028 0.327888 -1.128289 1.083783
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|
16 C 2 S -0.232438 -0.010140 0.021547 -0.041339
|
|
17 C 2 S -0.579857 0.054341 0.110706 -0.101709
|
|
18 C 2 S -2.314506 1.360905 1.237257 0.231293
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|
19 C 2 X 0.000000 0.000000 0.000000 0.000000
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20 C 2 Y -0.067756 0.233861 -0.400083 -0.255395
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21 C 2 Z -0.048393 0.475762 0.226363 0.202871
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22 C 2 X 0.000000 0.000000 0.000000 0.000000
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23 C 2 Y -0.909846 0.603294 -0.126178 -0.445492
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|
24 C 2 Z 0.279709 0.167033 -0.238869 -0.134858
|
|
25 C 2 XX 0.387455 -0.216551 -0.325643 0.005797
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|
26 C 2 YY 0.089065 0.665369 0.360892 0.495761
|
|
27 C 2 ZZ -0.476520 -0.448818 -0.035249 -0.501558
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28 C 2 XY 0.000000 0.000000 0.000000 0.000000
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29 C 2 XZ 0.000000 0.000000 0.000000 0.000000
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30 C 2 YZ 0.459028 0.327888 -1.128289 -1.083783
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31 C 3 S 0.232438 -0.010140 0.021547 0.041339
|
|
32 C 3 S 0.579857 0.054341 0.110706 0.101709
|
|
33 C 3 S 2.314506 1.360905 1.237257 -0.231293
|
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34 C 3 X 0.000000 0.000000 0.000000 0.000000
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35 C 3 Y -0.067756 -0.233861 0.400083 -0.255395
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|
36 C 3 Z -0.048393 -0.475762 -0.226363 0.202871
|
|
37 C 3 X 0.000000 0.000000 0.000000 0.000000
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|
38 C 3 Y -0.909846 -0.603294 0.126178 -0.445492
|
|
39 C 3 Z 0.279709 -0.167033 0.238869 -0.134858
|
|
40 C 3 XX -0.387455 -0.216551 -0.325643 -0.005797
|
|
41 C 3 YY -0.089065 0.665369 0.360892 -0.495761
|
|
42 C 3 ZZ 0.476520 -0.448818 -0.035249 0.501558
|
|
43 C 3 XY 0.000000 0.000000 0.000000 0.000000
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|
44 C 3 XZ 0.000000 0.000000 0.000000 0.000000
|
|
45 C 3 YZ -0.459028 0.327888 -1.128289 1.083783
|
|
46 C 4 S 0.232438 0.010140 -0.021547 0.041339
|
|
47 C 4 S 0.579857 -0.054341 -0.110706 0.101709
|
|
48 C 4 S 2.314506 -1.360905 -1.237257 -0.231293
|
|
49 C 4 X 0.000000 0.000000 0.000000 0.000000
|
|
50 C 4 Y 0.067756 -0.233861 0.400083 0.255395
|
|
51 C 4 Z -0.048393 0.475762 0.226363 0.202871
|
|
52 C 4 X 0.000000 0.000000 0.000000 0.000000
|
|
53 C 4 Y 0.909846 -0.603294 0.126178 0.445492
|
|
54 C 4 Z 0.279709 0.167033 -0.238869 -0.134858
|
|
55 C 4 XX -0.387455 0.216551 0.325643 -0.005797
|
|
56 C 4 YY -0.089065 -0.665369 -0.360892 -0.495761
|
|
57 C 4 ZZ 0.476520 0.448818 0.035249 0.501558
|
|
58 C 4 XY 0.000000 0.000000 0.000000 0.000000
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|
59 C 4 XZ 0.000000 0.000000 0.000000 0.000000
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|
60 C 4 YZ 0.459028 0.327888 -1.128289 -1.083783
|
|
61 N 5 S -0.576423 0.000000 0.000000 0.116290
|
|
62 N 5 S -1.113260 0.000000 0.000000 0.281958
|
|
63 N 5 S 3.367165 0.000000 0.000000 0.803513
|
|
64 N 5 X 0.000000 0.000000 0.000000 0.000000
|
|
65 N 5 Y 0.000000 0.320792 -0.389271 0.000000
|
|
66 N 5 Z 0.127938 0.000000 0.000000 -0.072668
|
|
67 N 5 X 0.000000 0.000000 0.000000 0.000000
|
|
68 N 5 Y 0.000000 1.150578 -0.136108 0.000000
|
|
69 N 5 Z -1.001853 0.000000 0.000000 0.159444
|
|
70 N 5 XX -0.476813 0.000000 0.000000 -0.101633
|
|
71 N 5 YY 0.511420 0.000000 0.000000 0.876118
|
|
72 N 5 ZZ -0.034607 0.000000 0.000000 -0.774485
|
|
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 -0.950636 0.085459 0.000000
|
|
76 N 6 S 0.576423 0.000000 0.000000 -0.116290
|
|
77 N 6 S 1.113260 0.000000 0.000000 -0.281958
|
|
78 N 6 S -3.367165 0.000000 0.000000 -0.803513
|
|
79 N 6 X 0.000000 0.000000 0.000000 0.000000
|
|
80 N 6 Y 0.000000 -0.320792 0.389271 0.000000
|
|
81 N 6 Z 0.127938 0.000000 0.000000 -0.072668
|
|
82 N 6 X 0.000000 0.000000 0.000000 0.000000
|
|
83 N 6 Y 0.000000 -1.150578 0.136108 0.000000
|
|
84 N 6 Z -1.001853 0.000000 0.000000 0.159444
|
|
85 N 6 XX 0.476813 0.000000 0.000000 0.101633
|
|
86 N 6 YY -0.511420 0.000000 0.000000 -0.876118
|
|
87 N 6 ZZ 0.034607 0.000000 0.000000 0.774485
|
|
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 -0.950636 0.085459 0.000000
|
|
91 H 7 S 0.465378 0.184446 1.045899 -0.795941
|
|
92 H 7 S -0.020619 -0.000990 0.173903 -0.129260
|
|
93 H 7 X 0.000000 0.000000 0.000000 0.000000
|
|
94 H 7 Y -0.515706 0.021550 -0.694680 0.367501
|
|
95 H 7 Z 0.028209 -0.305436 -0.227694 0.244438
|
|
96 H 8 S 0.465378 -0.184446 -1.045899 -0.795941
|
|
97 H 8 S -0.020619 0.000990 -0.173903 -0.129260
|
|
98 H 8 X 0.000000 0.000000 0.000000 0.000000
|
|
99 H 8 Y 0.515706 0.021550 -0.694680 -0.367501
|
|
100 H 8 Z 0.028209 0.305436 0.227694 0.244438
|
|
101 H 9 S -0.465378 -0.184446 -1.045899 0.795941
|
|
102 H 9 S 0.020619 0.000990 -0.173903 0.129260
|
|
103 H 9 X 0.000000 0.000000 0.000000 0.000000
|
|
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= 4.4 SECONDS, CPU UTILIZATION IS 94.74%
|
|
|
|
----------------------------------------------------------------
|
|
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 94.12%
|
|
|
|
---------------------------
|
|
COUPLED CLUSTER CALCULATION
|
|
---------------------------
|
|
CCTYP =CR-CC(Q)
|
|
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 2.84 SECONDS.
|
|
PASS # 2 TOOK 3.65 SECONDS.
|
|
TOTAL NUMBER OF TRANSFORMED 2E- INTEGRALS KEPT = 1528736
|
|
... END OF INTEGRAL TRANSFORMATION ...
|
|
STEP CPU TIME = 6.63 TOTAL CPU TIME = 10.8 ( 0.2 MIN)
|
|
TOTAL WALL CLOCK TIME= 11.1 SECONDS, CPU UTILIZATION IS 96.86%
|
|
|
|
-----------------------
|
|
COUPLED-CLUSTER PROGRAM
|
|
-----------------------
|
|
|
|
-------------------------------------------------------
|
|
P.PIECUCH, S.A.KUCHARSKI, M.WLOCH, K.KOWALSKI, M.MUSIAL
|
|
-------------------------------------------------------
|
|
|
|
*****************************************************************
|
|
THE FOLLOWING PAPERS SHOULD BE CITED WHEN USING COUPLED-CLUSTER
|
|
OPTIONS:
|
|
|
|
CCTYP = LCCD, CCD, CCSD, CCSD(T)
|
|
P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL,
|
|
COMP. PHYS. COMMUN. 149, 71-96 (2002).
|
|
|
|
CCTYP = R-CC, CR-CC, CCSD(TQ), CR-CC(Q)
|
|
P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL,
|
|
COMP. PHYS. COMMUN. 149, 71-96 (2002);
|
|
K. KOWALSKI AND P. PIECUCH, J. CHEM. PHYS. 113, 18-35 (2000);
|
|
K. KOWALSKI AND P. PIECUCH, J. CHEM. PHYS. 113, 5644-5652 (2000).
|
|
|
|
CCTYP = EOM-CCSD, CR-EOM
|
|
P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL,
|
|
COMP. PHYS. COMMUN. 149, 71-96 (2002);
|
|
K. KOWALSKI AND P. PIECUCH, J. CHEM. PHYS. 120, 1715-1738 (2004);
|
|
M. WLOCH, J.R. GOUR, K. KOWALSKI, AND P. PIECUCH,
|
|
J. CHEM. PHYS. 122, 214107-1 - 214107-15 (2005).
|
|
|
|
CCTYP = CR-CCL
|
|
P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL,
|
|
COMP. PHYS. COMMUN. 149, 71-96 (2002);
|
|
P. PIECUCH AND M. WLOCH, J. CHEM. PHYS. 123,
|
|
224105-1 - 224105-10 (2005).
|
|
|
|
CCTYP = CR-EOML
|
|
P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL,
|
|
COMP. PHYS. COMMUN. 149, 71-96 (2002);
|
|
P. PIECUCH, J. R. GOUR, AND M. WLOCH,
|
|
INT. J. QUANTUM CHEM. 109, 3268-3304 (2009);
|
|
K. KOWALSKI AND P. PIECUCH,
|
|
J. CHEM. PHYS. 120, 1715-1738 (2004).
|
|
|
|
IN ADDITION, THE USE OF CCPRP=.TRUE. IN $CCINP AND/OR THE USE
|
|
OF CCPRPE=.TRUE. IN $EOMINP SHOULD REFERENCE
|
|
|
|
M. WLOCH, J.R. GOUR, K. KOWALSKI, AND P. PIECUCH,
|
|
J. CHEM. PHYS. 122, 214107-1 - 214107-15 (2005).
|
|
*****************************************************************
|
|
|
|
|
|
THE FOLLOWING CALCULATIONS WILL BE PERFORMED:
|
|
CCSD
|
|
CCSD[T]
|
|
CCSD(T)
|
|
R-CCSD[T]
|
|
R-CCSD(T)
|
|
CR-CCSD[T]
|
|
CR-CCSD(T)
|
|
|
|
THE FOLLOWING ENERGY WILL BE CONSIDERED THE HIGHEST LEVEL: CR-CC(Q)
|
|
THE AVAILABLE REPLICATED MEMORY IS 40000000 WORDS.
|
|
CONVERGENCE THRESHOLD: 1.0E-07
|
|
MAXIMUM NUMBER OF ITERATIONS: 30
|
|
|
|
MEMORY TO BE USED IN CC INTEGRAL SORTING IS 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 = 1.56 TOTAL CPU TIME = 12.4 ( 0.2 MIN)
|
|
TOTAL WALL CLOCK TIME= 12.7 SECONDS, CPU UTILIZATION IS 97.01%
|
|
|
|
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 .......
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STEP CPU TIME = 63.68 TOTAL CPU TIME = 76.0 ( 1.3 MIN)
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TOTAL WALL CLOCK TIME= 76.6 SECONDS, CPU UTILIZATION IS 99.20%
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MEMORY REQUIRED FOR NONITERATIVE TRIPLES (T3WT2 ) IS 13103044 WORDS.
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MEMORY REQUIRED FOR NONITERATIVE TRIPLES (INTQUA ) IS 10699862 WORDS.
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MEMORY REQUIRED FOR NONITERATIVE TRIPLES (INTRIPL) IS 19276667 WORDS.
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MEMORY REQUIRED FOR NONITERATIVE TRIPLES (INTRIP ) IS 10979987 WORDS.
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THERE IS ENOUGH MEMORY TO RUN THE MORE EFFICIENT INTRIPL INSTEAD OF INTRIP.
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MEMORY REQUIRED FOR NONITERATIVE TRIPLES (INTRIH ) IS 11260112 WORDS.
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MEMORY USAGE BY WDEX: 10699862 NEEDED, 39999902 AVAILABLE
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MEMORY USAGE BY INTQUAT2: 13799912 NEEDED, 39999902 AVAILABLE
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MEMORY REQUIRED FOR NONITERATIVE TRIPLES (T3WT2N ) IS 13101799 WORDS.
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MEMORY REQUIRED FOR NONITERATIVE TRIPLES (INTRIP ) IS 10978742 WORDS.
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MEMORY REQUIRED FOR NONITERATIVE TRIPLES (INTRIH ) IS 11258867 WORDS.
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MEMORY REQUIRED FOR NONITERATIVE TRIPLES (T3WT2N ) IS 13101799 WORDS.
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MEMORY REQUIRED FOR NONITERATIVE TRIPLES (T3SQTOT) IS 3673082 WORDS.
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MEMORY USAGE BY RANK1: 5221862 NEEDED, 39999902 AVAILABLE
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MEMORY USAGE BY T2HPT2: 13950225 NEEDED, 39999902 AVAILABLE
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MEMORY USAGE BY T2PPT2: 12400200 NEEDED, 39999902 AVAILABLE
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MEMORY USAGE BY T2HHT3: 7860750 NEEDED, 39999902 AVAILABLE
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MEMORY USAGE BY T2WWT3: 14799912 NEEDED, 39999902 AVAILABLE
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MEMORY REQUIRED FOR COMPLETELY RENOR. QUADS.23250375 WORDS
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SUMMARY OF RESULTS
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REFERENCE ENERGY: -262.7030109460
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MBPT(2) ENERGY: -263.5376286466 CORR.E= -0.8346177006
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CCSD ENERGY: -263.5640394345 CORR.E= -0.8610284885
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CCSD[T] ENERGY: -263.6034413070 CORR.E= -0.9004303611
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CCSD(T) ENERGY: -263.6024317808 CORR.E= -0.8994208348
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R-CCSD[T] ENERGY: -263.5934869966 CORR.E= -0.8904760506
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R-CCSD(T) ENERGY: -263.5927036682 CORR.E= -0.8896927223
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CR-CCSD[T] ENERGY: -263.5904282802 CORR.E= -0.8874173342
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CR-CCSD(T) ENERGY: -263.5896914486 CORR.E= -0.8866805026
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R-CCSD[T] DENOMINATOR 1.3380351295
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R-CCSD(T) DENOMINATOR 1.3393815678
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CCSD(TQ),B ENERGY: -263.6028552873 CORR.E= -0.8998443413
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R1-CCSD(TQ),A ENERGY: -263.5920040986 CORR.E= -0.8889931526
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R1-CCSD(TQ),B ENERGY: -263.5920165738 CORR.E= -0.8890056278
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R2-CCSD(TQ),A ENERGY: -263.5925816541 CORR.E= -0.8895707081
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R2-CCSD(TQ),B ENERGY: -263.5923704825 CORR.E= -0.8893595365
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CR-CCSD(TQ),A ENERGY: -263.5925928754 CORR.E= -0.8895819294
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CR-CCSD(TQ),B ENERGY: -263.5924198168 CORR.E= -0.8894088709
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CCSD(TQ),A DENOMINATOR 1.3844844309
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CCSD(TQ),B DENOMINATOR 1.3874132166
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THE FOLLOWING METHOD AND ENERGY WILL BE CONSIDERED THE HIGHEST LEVEL RESULT:
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COUPLED-CLUSTER ENERGY E( CR-CC(Q)) = -263.5924198168
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|
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..... DONE WITH CC NON-ITERATIVE TRIPLES CORRECTIONS .....
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STEP CPU TIME = 1481.34 TOTAL CPU TIME = 1557.4 ( 26.0 MIN)
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TOTAL WALL CLOCK TIME= 1560.8 SECONDS, CPU UTILIZATION IS 99.78%
|
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39483401 WORDS OF DYNAMIC MEMORY USED
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EXECUTION OF GAMESS TERMINATED NORMALLY Mon Jul 26 16:21:28 2021
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DDI: 263640 bytes (0.3 MB / 0 MWords) used by master data server.
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----------------------------------------
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CPU timing information for all processes
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========================================
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0: 1488.628 + 68.753 = 1557.382
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----------------------------------------
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ddikick.x: exited gracefully.
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----- accounting info -----
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Files used on the master node compute-1-5.local were:
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-rw-rw-r-- 1 scemama scemama 187227 Jul 26 15:55 /state/partition1/1174824/pyrazine.dat
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-rw-rw-r-- 1 scemama scemama 1060 Jul 26 15:55 /state/partition1/1174824/pyrazine.F05
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-rw-rw-r-- 1 scemama scemama 109449728 Jul 26 15:55 /state/partition1/1174824/pyrazine.F08
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-rw-rw-r-- 1 scemama scemama 18400448 Jul 26 15:55 /state/partition1/1174824/pyrazine.F09
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-rw-rw-r-- 1 scemama scemama 2290400 Jul 26 16:21 /state/partition1/1174824/pyrazine.F10
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-rw-rw-r-- 1 scemama scemama 813600 Jul 26 16:11 /state/partition1/1174824/pyrazine.F41
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-rw-rw-r-- 1 scemama scemama 55112 Jul 26 16:11 /state/partition1/1174824/pyrazine.F42
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-rw-rw-r-- 1 scemama scemama 5580090000 Jul 26 16:20 /state/partition1/1174824/pyrazine.F43
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-rw-rw-r-- 1 scemama scemama 100010400 Jul 26 16:11 /state/partition1/1174824/pyrazine.F61
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-rw-rw-r-- 1 scemama scemama 3627008 Jul 26 15:56 /state/partition1/1174824/pyrazine.F70
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-rw-rw-r-- 1 scemama scemama 124101600 Jul 26 15:56 /state/partition1/1174824/pyrazine.F71
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-rw-rw-r-- 1 scemama scemama 1116128224 Jul 26 15:55 /state/partition1/1174824/pyrazine.F72
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-rw-rw-r-- 1 scemama scemama 39840 Jul 26 15:57 /state/partition1/1174824/pyrazine.F73
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-rw-rw-r-- 1 scemama scemama 86801400 Jul 26 15:57 /state/partition1/1174824/pyrazine.F74
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-rw-rw-r-- 1 scemama scemama 6083813680 Jul 26 15:58 /state/partition1/1174824/pyrazine.F75
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-rw-rw-r-- 1 scemama scemama 8964000 Jul 26 15:58 /state/partition1/1174824/pyrazine.F76
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-rw-rw-r-- 1 scemama scemama 274457760 Jul 26 15:58 /state/partition1/1174824/pyrazine.F77
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-rw-rw-r-- 1 scemama scemama 99201600 Jul 26 16:11 /state/partition1/1174824/pyrazine.F79
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-rw-rw-r-- 1 scemama scemama 1215000 Jul 26 15:56 /state/partition1/1174824/pyrazine.F85
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-rw-rw-r-- 1 scemama scemama 379666568 Jul 26 16:11 /state/partition1/1174824/pyrazine.F86
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