5766 lines
366 KiB
Plaintext
5766 lines
366 KiB
Plaintext
----- GAMESS execution script 'rungms' -----
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This job is running on host compute-1-7.local
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under operating system Linux at Mon Jul 26 16:41:07 CEST 2021
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SLURM has assigned the following compute nodes to this run:
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compute-1-7
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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 550373256 73756 522319008 1% /state/partition1
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GAMESS temporary binary files will be written to /state/partition1/1174843
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GAMESS supplementary output files will be written to /state/partition1/1174843
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Copying input file triazine.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 triazine
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******************************************************
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* GAMESS VERSION = 5 DEC 2014 (R1) *
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* FROM IOWA STATE UNIVERSITY *
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* M.W.SCHMIDT, K.K.BALDRIDGE, J.A.BOATZ, S.T.ELBERT, *
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* M.S.GORDON, J.H.JENSEN, S.KOSEKI, N.MATSUNAGA, *
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* K.A.NGUYEN, S.J.SU, T.L.WINDUS, *
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* TOGETHER WITH M.DUPUIS, J.A.MONTGOMERY *
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* J.COMPUT.CHEM. 14, 1347-1363(1993) *
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**************** 64 BIT INTEL VERSION ****************
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SINCE 1993, STUDENTS AND POSTDOCS WORKING AT IOWA STATE UNIVERSITY
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AND ALSO IN THEIR VARIOUS JOBS AFTER LEAVING ISU HAVE MADE IMPORTANT
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CONTRIBUTIONS TO THE CODE:
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IVANA ADAMOVIC, CHRISTINE AIKENS, YURI ALEXEEV, POOJA ARORA,
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ANDREY ASADCHEV, ROB BELL, PRADIPTA BANDYOPADHYAY, JONATHAN BENTZ,
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BRETT BODE, KURT BRORSEN, CALEB CARLIN, GALINA CHABAN, WEI CHEN,
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CHEOL HO CHOI, PAUL DAY, ALBERT DEFUSCO, NUWAN DESILVA, TIM DUDLEY,
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DMITRI FEDOROV, GRAHAM FLETCHER, MARK FREITAG, KURT GLAESEMANN,
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DAN KEMP, GRANT MERRILL, NORIYUKI MINEZAWA, JONATHAN MULLIN,
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TAKESHI NAGATA, SEAN NEDD, HEATHER NETZLOFF, BOSILJKA NJEGIC, RYAN OLSON,
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MIKE PAK, SPENCER PRUITT, LUKE ROSKOP, JIM SHOEMAKER, LYUDMILA SLIPCHENKO,
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TONY SMITH, SAROM SOK, JIE SONG, TETSUYA TAKETSUGU, SIMON WEBB,
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PENG XU, SOOHAENG YOO, FEDERICO ZAHARIEV
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ADDITIONAL CODE HAS BEEN PROVIDED BY COLLABORATORS IN OTHER GROUPS:
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IOWA STATE UNIVERSITY:
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JOE IVANIC, AARON WEST, LAIMUTIS BYTAUTAS, KLAUS RUEDENBERG
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UNIVERSITY OF TOKYO: KIMIHIKO HIRAO, TAKAHITO NAKAJIMA,
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TAKAO TSUNEDA, MUNEAKI KAMIYA, SUSUMU YANAGISAWA,
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KIYOSHI YAGI, MAHITO CHIBA, SEIKEN TOKURA, NAOAKI KAWAKAMI
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UNIVERSITY OF AARHUS: FRANK JENSEN
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UNIVERSITY OF IOWA: VISVALDAS KAIRYS, HUI LI
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NATIONAL INST. OF STANDARDS AND TECHNOLOGY: WALT STEVENS, DAVID GARMER
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UNIVERSITY OF PISA: BENEDETTA MENNUCCI, JACOPO TOMASI
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UNIVERSITY OF MEMPHIS: HENRY KURTZ, PRAKASHAN KORAMBATH
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UNIVERSITY OF ALBERTA: TOBY ZENG, MARIUSZ KLOBUKOWSKI
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UNIVERSITY OF NEW ENGLAND: MARK SPACKMAN
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MIE UNIVERSITY: HIROAKI UMEDA
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NAT. INST. OF ADVANCED INDUSTRIAL SCIENCE AND TECHNOLOGY: KAZUO KITAURA
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MICHIGAN STATE UNIVERSITY:
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KAROL KOWALSKI, MARTA WLOCH, JEFFREY GOUR, JESSE LUTZ,
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WEI LI, PIOTR PIECUCH
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UNIVERSITY OF SILESIA: MONIKA MUSIAL, STANISLAW KUCHARSKI
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FACULTES UNIVERSITAIRES NOTRE-DAME DE LA PAIX:
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OLIVIER QUINET, BENOIT CHAMPAGNE
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UNIVERSITY OF CALIFORNIA - SANTA BARBARA: BERNARD KIRTMAN
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INSTITUTE FOR MOLECULAR SCIENCE:
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KAZUYA ISHIMURA, MICHIO KATOUDA, AND SHIGERU NAGASE
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UNIVERSITY OF NOTRE DAME: ANNA POMOGAEVA, DAN CHIPMAN
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KYUSHU UNIVERSITY:
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HARUYUKI NAKANO,
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FENG LONG GU, JACEK KORCHOWIEC, MARCIN MAKOWSKI, AND YURIKO AOKI,
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HIROTOSHI MORI AND EISAKU MIYOSHI
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PENNSYLVANIA STATE UNIVERSITY:
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TZVETELIN IORDANOV, CHET SWALINA, JONATHAN SKONE,
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SHARON HAMMES-SCHIFFER
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WASEDA UNIVERSITY:
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MASATO KOBAYASHI, TOMOKO AKAMA, TSUGUKI TOUMA,
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TAKESHI YOSHIKAWA, YASUHIRO IKABATA, HIROMI NAKAI
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NANJING UNIVERSITY: SHUHUA LI
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UNIVERSITY OF NEBRASKA:
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PEIFENG SU, DEJUN SI, NANDUN THELLAMUREGE, YALI WANG, HUI LI
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UNIVERSITY OF ZURICH: ROBERTO PEVERATI, KIM BALDRIDGE
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N. COPERNICUS UNIVERSITY AND JACKSON STATE UNIVERSITY:
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MARIA BARYSZ
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UNIVERSITY OF COPENHAGEN: CASPER STEINMANN
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TOKYO INSTITUTE OF TECHNOLOGY: HIROYA NAKATA
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NAGOYA UNIVERSITY: YOSHIO NISHIMOTO, STEPHAN IRLE
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EXECUTION OF GAMESS BEGUN Mon Jul 26 16:41:07 2021
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ECHO OF THE FIRST FEW INPUT CARDS -
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INPUT CARD> $CONTRL
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INPUT CARD> EXETYP=RUN COORD=UNIQUE UNITS=ANGS
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INPUT CARD> RUNTYP=ENERGY SCFTYP=RHF CITYP=NONE CCTYP=CR-CCL
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INPUT CARD> MAXIT=100
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INPUT CARD> ISPHER=1
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INPUT CARD> MULT=1
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INPUT CARD> ICHARG=0
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INPUT CARD> MPLEVL=0
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INPUT CARD> MAXIT=200
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INPUT CARD> $END
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INPUT CARD>
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INPUT CARD> $SYSTEM
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INPUT CARD> MEMORY=40000000
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INPUT CARD> PARALL=.FALSE.
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INPUT CARD> $END
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INPUT CARD>
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INPUT CARD> $GUESS
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INPUT CARD> GUESS=HUCKEL
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INPUT CARD> $END
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INPUT CARD>
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INPUT CARD> $SCF
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INPUT CARD> SOSCF=.T.
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INPUT CARD> DIIS=.F.
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INPUT CARD> NOCONV=.F.
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INPUT CARD> SHIFT=.T.
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INPUT CARD> DAMP=.T.
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INPUT CARD> RSTRCT=.F.
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INPUT CARD> $END
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INPUT CARD>
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INPUT CARD> $BASIS
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INPUT CARD> GBASIS=CCD
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INPUT CARD> $END
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INPUT CARD>
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INPUT CARD> $DATA
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INPUT CARD>title
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INPUT CARD>C1 0
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INPUT CARD>C 6.0 0.00000000 -1.11875858 -0.64591557
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INPUT CARD>C 6.0 0.00000000 0.00000000 1.29183114
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INPUT CARD>C 6.0 0.00000000 1.11875858 -0.64591557
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INPUT CARD>N 7.0 0.00000000 -1.18866290 0.68627484
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INPUT CARD>N 7.0 0.00000000 1.18866290 0.68627484
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INPUT CARD>N 7.0 0.00000000 0.00000000 -1.37254969
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INPUT CARD>H 1.0 0.00000000 2.05477770 -1.18632646
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INPUT CARD>H 1.0 0.00000000 -2.05477770 -1.18632646
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INPUT CARD>H 1.0 0.00000000 0.00000000 2.37265291
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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 -2.1141471626 -1.2206034385
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C 6.0 0.0000000000 0.0000000000 2.4412068770
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C 6.0 0.0000000000 2.1141471626 -1.2206034385
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N 7.0 0.0000000000 -2.2462471728 1.2968713999
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N 7.0 0.0000000000 2.2462471728 1.2968713999
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N 7.0 0.0000000000 0.0000000000 -2.5937428186
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H 1.0 0.0000000000 3.8829668187 -2.2418319414
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H 1.0 0.0000000000 -3.8829668187 -2.2418319414
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H 1.0 0.0000000000 0.0000000000 4.4836638639
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INTERNUCLEAR DISTANCES (ANGS.)
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------------------------------
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1 C 2 C 3 C 4 N 5 N
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1 C 0.0000000 2.2375172 * 2.2375172 * 1.3340232 * 2.6643808 *
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2 C 2.2375172 * 0.0000000 2.2375172 * 1.3340232 * 1.3340232 *
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3 C 2.2375172 * 2.2375172 * 0.0000000 2.6643808 * 1.3340232 *
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4 N 1.3340232 * 1.3340232 * 2.6643808 * 0.0000000 2.3773258 *
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5 N 2.6643808 * 1.3340232 * 1.3340232 * 2.3773258 * 0.0000000
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6 N 1.3340232 * 2.6643808 * 1.3340232 * 2.3773258 * 2.3773258 *
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7 H 3.2192199 3.2192199 1.0808218 * 3.7452026 2.0631991 *
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8 H 1.0808218 * 3.2192199 3.2192199 2.0631991 * 3.7452026
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9 H 3.2192198 1.0808218 * 3.2192198 2.0631991 * 2.0631991 *
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6 N 7 H 8 H 9 H
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1 C 1.3340232 * 3.2192199 1.0808218 * 3.2192198
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2 C 2.6643808 * 3.2192199 3.2192199 1.0808218 *
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3 C 1.3340232 * 1.0808218 * 3.2192199 3.2192198
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4 N 2.3773258 * 3.7452026 2.0631991 * 2.0631991 *
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5 N 2.3773258 * 2.0631991 * 3.7452026 2.0631991 *
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6 N 0.0000000 2.0631991 * 2.0631991 * 3.7452026
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7 H 2.0631991 * 0.0000000 4.1095554 4.1095554
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8 H 2.0631991 * 4.1095554 0.0000000 4.1095554
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9 H 3.7452026 4.1095554 4.1095554 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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N
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19 S 67 9046.0000000 0.000699617413
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19 S 68 1357.0000000 0.005386054630
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19 S 69 309.3000000 0.027391021189
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19 S 70 87.7300000 0.103150591982
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19 S 71 28.5600000 0.278570663317
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19 S 72 10.2100000 0.448294849454
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19 S 73 3.8380000 0.278085928395
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19 S 74 0.7466000 0.015431561233
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20 S 75 9046.0000000 -0.000304990096
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20 S 76 1357.0000000 -0.002408026379
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|
20 S 77 309.3000000 -0.011944448725
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|
20 S 78 87.7300000 -0.048925992909
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20 S 79 28.5600000 -0.134472724725
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20 S 80 10.2100000 -0.315112577700
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20 S 81 3.8380000 -0.242857832550
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20 S 82 0.7466000 1.094382206854
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21 S 83 0.2248000 1.000000000000
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22 P 84 13.5500000 0.058905676772
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22 P 85 2.9170000 0.320461106714
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22 P 86 0.7973000 0.753042061792
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23 P 87 0.2185000 1.000000000000
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24 D 88 0.8170000 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
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40 S 139 1.9620000 0.234800801174
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40 S 140 0.4446000 0.813682957883
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41 S 141 0.1220000 1.000000000000
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42 P 142 0.7270000 1.000000000000
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H
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43 S 143 13.0100000 0.033498726390
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43 S 144 1.9620000 0.234800801174
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43 S 145 0.4446000 0.813682957883
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|
|
44 S 146 0.1220000 1.000000000000
|
|
|
|
45 P 147 0.7270000 1.000000000000
|
|
|
|
TOTAL NUMBER OF BASIS SET SHELLS = 45
|
|
NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 105
|
|
NOTE: THIS RUN WILL RESTRICT THE MO VARIATION SPACE TO SPHERICAL HARMONICS.
|
|
THE NUMBER OF ORBITALS KEPT IN THE VARIATIONAL SPACE WILL BE PRINTED LATER.
|
|
NUMBER OF ELECTRONS = 42
|
|
CHARGE OF MOLECULE = 0
|
|
SPIN MULTIPLICITY = 1
|
|
NUMBER OF OCCUPIED ORBITALS (ALPHA) = 21
|
|
NUMBER OF OCCUPIED ORBITALS (BETA ) = 21
|
|
TOTAL NUMBER OF ATOMS = 9
|
|
THE NUCLEAR REPULSION ENERGY IS 212.1077418743
|
|
|
|
$CONTRL OPTIONS
|
|
---------------
|
|
SCFTYP=RHF RUNTYP=ENERGY EXETYP=RUN
|
|
MPLEVL= 0 CITYP =NONE CCTYP =CR-CCL VBTYP =NONE
|
|
DFTTYP=NONE TDDFT =NONE
|
|
MULT = 1 ICHARG= 0 NZVAR = 0 COORD =UNIQUE
|
|
PP =NONE RELWFN=NONE LOCAL =NONE NUMGRD= F
|
|
ISPHER= 1 NOSYM = 0 MAXIT = 200 UNITS =ANGS
|
|
PLTORB= F MOLPLT= F AIMPAC= F FRIEND=
|
|
NPRINT= 7 IREST = 0 GEOM =INPUT
|
|
NORMF = 0 NORMP = 0 ITOL = 20 ICUT = 9
|
|
INTTYP=BEST GRDTYP=BEST QMTTOL= 1.0E-06
|
|
|
|
$SYSTEM OPTIONS
|
|
---------------
|
|
REPLICATED MEMORY= 40000000 WORDS (ON EVERY NODE).
|
|
DISTRIBUTED MEMDDI= 0 MILLION WORDS IN AGGREGATE,
|
|
MEMDDI DISTRIBUTED OVER 1 PROCESSORS IS 0 WORDS/PROCESSOR.
|
|
TOTAL MEMORY REQUESTED ON EACH PROCESSOR= 40000000 WORDS.
|
|
TIMLIM= 525600.00 MINUTES, OR 365.0 DAYS.
|
|
PARALL= F BALTYP= DLB KDIAG= 0 COREFL= F
|
|
MXSEQ2= 300 MXSEQ3= 150 mem10= 0
|
|
|
|
----------------
|
|
PROPERTIES INPUT
|
|
----------------
|
|
|
|
MOMENTS FIELD POTENTIAL DENSITY
|
|
IEMOM = 1 IEFLD = 0 IEPOT = 0 IEDEN = 0
|
|
WHERE =COMASS WHERE =NUCLEI WHERE =NUCLEI WHERE =NUCLEI
|
|
OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH
|
|
IEMINT= 0 IEFINT= 0 IEDINT= 0
|
|
MORB = 0
|
|
EXTRAPOLATION IN EFFECT
|
|
DAMPING IN EFFECT
|
|
LEVEL SHIFTING IN EFFECT
|
|
SOSCF IN EFFECT
|
|
ORBITAL PRINTING OPTION: NPREO= 1 105 2 1
|
|
|
|
-------------------------------
|
|
INTEGRAL TRANSFORMATION OPTIONS
|
|
-------------------------------
|
|
NWORD = 0
|
|
CUTOFF = 1.0E-09 MPTRAN = 0
|
|
DIRTRF = F AOINTS =DUP
|
|
|
|
----------------------
|
|
INTEGRAL INPUT OPTIONS
|
|
----------------------
|
|
NOPK = 1 NORDER= 0 SCHWRZ= T
|
|
|
|
-------------------------------------------
|
|
EQUATION OF MOTION INPUT FOR EXCITED STATES
|
|
-------------------------------------------
|
|
OPTIONS FOR STATE SELECTION:
|
|
GROUP =C1 NSTATE= 0, 0, 0, 0, 0, 0, 0, 0 IROOT = 1, 0
|
|
OPTIONS FOR THE EOM-CCSD:
|
|
MEOM = 0 MAXEOM= 50 MICEOM= 80 CVGEOM= 1.0E-07
|
|
OPTIONS FOR PROPERTIES:
|
|
CCPRP = T CCPRPE = F
|
|
OPTIONS FOR INITIAL GUESSES:
|
|
MINIT = 2 MACT = 0 NOACT = 0 NUACT = 0
|
|
NO DOUBLE EXCITATIONS WILL BE INCLUDED IN THE INITIAL GUESS
|
|
|
|
------------------------------------------
|
|
THE POINT GROUP IS C1 , NAXIS= 0, ORDER= 1
|
|
------------------------------------------
|
|
|
|
-- VARIATIONAL SPACE WILL BE RESTRICTED TO PURE SPHERICAL HARMONICS ONLY --
|
|
AFTER EXCLUDING CONTAMINANT COMBINATIONS FROM THE CARTESIAN GAUSSIAN BASIS
|
|
SET, THE NUMBER OF SPHERICAL HARMONICS KEPT IN THE VARIATION SPACE IS 99
|
|
|
|
DIMENSIONS OF THE SYMMETRY SUBSPACES ARE
|
|
A = 99
|
|
|
|
..... DONE SETTING UP THE RUN .....
|
|
STEP CPU TIME = 0.02 TOTAL CPU TIME = 0.0 ( 0.0 MIN)
|
|
TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 50.00%
|
|
|
|
********************
|
|
1 ELECTRON INTEGRALS
|
|
********************
|
|
...... END OF ONE-ELECTRON INTEGRALS ......
|
|
STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN)
|
|
TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 33.33%
|
|
|
|
-------------
|
|
GUESS OPTIONS
|
|
-------------
|
|
GUESS =HUCKEL NORB = 0 NORDER= 0
|
|
MIX = F PRTMO = F PUNMO = F
|
|
TOLZ = 1.0E-08 TOLE = 1.0E-05
|
|
SYMDEN= F PURIFY= F
|
|
|
|
INITIAL GUESS ORBITALS GENERATED BY HUCKEL ROUTINE.
|
|
HUCKEL GUESS REQUIRES 91317 WORDS.
|
|
|
|
STATISTICS FOR GENERATION OF SYMMETRY ORBITAL -Q- MATRIX
|
|
NUMBER OF CARTESIAN ATOMIC ORBITALS= 105
|
|
NUMBER OF SPHERICAL CONTAMINANTS DROPPED= 6
|
|
NUMBER OF LINEARLY DEPENDENT MOS DROPPED= 0
|
|
TOTAL NUMBER OF MOS IN VARIATION SPACE= 99
|
|
|
|
SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BOTH SET(S).
|
|
21 ORBITALS ARE OCCUPIED ( 6 CORE ORBITALS).
|
|
7=A 8=A 9=A 10=A 11=A 12=A 13=A
|
|
14=A 15=A 16=A 17=A 18=A 19=A 20=A
|
|
21=A 22=A 23=A 24=A 25=A 26=A 27=A
|
|
28=A 29=A 30=A 31=A
|
|
...... END OF INITIAL ORBITAL SELECTION ......
|
|
STEP CPU TIME = 0.02 TOTAL CPU TIME = 0.0 ( 0.0 MIN)
|
|
TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 50.00%
|
|
|
|
----------------------
|
|
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 91431 WORDS OF MEMORY.
|
|
SCHWARZ INEQUALITY OVERHEAD: 5565 INTEGRALS, T= 0.01
|
|
II,JST,KST,LST = 1 1 1 1 NREC = 1 INTLOC = 1
|
|
II,JST,KST,LST = 2 1 1 1 NREC = 1 INTLOC = 2
|
|
II,JST,KST,LST = 3 1 1 1 NREC = 1 INTLOC = 7
|
|
II,JST,KST,LST = 4 1 1 1 NREC = 1 INTLOC = 22
|
|
II,JST,KST,LST = 5 1 1 1 NREC = 1 INTLOC = 67
|
|
II,JST,KST,LST = 6 1 1 1 NREC = 1 INTLOC = 214
|
|
II,JST,KST,LST = 7 1 1 1 NREC = 1 INTLOC = 1189
|
|
II,JST,KST,LST = 8 1 1 1 NREC = 1 INTLOC = 2363
|
|
II,JST,KST,LST = 9 1 1 1 NREC = 1 INTLOC = 3800
|
|
II,JST,KST,LST = 10 1 1 1 NREC = 1 INTLOC = 5537
|
|
II,JST,KST,LST = 11 1 1 1 NREC = 1 INTLOC =11902
|
|
II,JST,KST,LST = 12 1 1 1 NREC = 2 INTLOC = 6297
|
|
II,JST,KST,LST = 13 1 1 1 NREC = 4 INTLOC = 7023
|
|
II,JST,KST,LST = 14 1 1 1 NREC = 4 INTLOC =14801
|
|
II,JST,KST,LST = 15 1 1 1 NREC = 5 INTLOC = 8475
|
|
II,JST,KST,LST = 16 1 1 1 NREC = 6 INTLOC = 3052
|
|
II,JST,KST,LST = 17 1 1 1 NREC = 8 INTLOC = 3725
|
|
II,JST,KST,LST = 18 1 1 1 NREC = 10 INTLOC =12076
|
|
II,JST,KST,LST = 19 1 1 1 NREC = 17 INTLOC =10828
|
|
II,JST,KST,LST = 20 1 1 1 NREC = 19 INTLOC = 7596
|
|
II,JST,KST,LST = 21 1 1 1 NREC = 21 INTLOC = 6707
|
|
II,JST,KST,LST = 22 1 1 1 NREC = 23 INTLOC = 7976
|
|
II,JST,KST,LST = 23 1 1 1 NREC = 30 INTLOC = 845
|
|
II,JST,KST,LST = 24 1 1 1 NREC = 37 INTLOC =12089
|
|
II,JST,KST,LST = 25 1 1 1 NREC = 57 INTLOC = 6741
|
|
II,JST,KST,LST = 26 1 1 1 NREC = 61 INTLOC = 7438
|
|
II,JST,KST,LST = 27 1 1 1 NREC = 65 INTLOC =13136
|
|
II,JST,KST,LST = 28 1 1 1 NREC = 70 INTLOC = 7637
|
|
II,JST,KST,LST = 29 1 1 1 NREC = 84 INTLOC = 8039
|
|
II,JST,KST,LST = 30 1 1 1 NREC = 100 INTLOC = 8682
|
|
II,JST,KST,LST = 31 1 1 1 NREC = 138 INTLOC =14216
|
|
II,JST,KST,LST = 32 1 1 1 NREC = 146 INTLOC = 9439
|
|
II,JST,KST,LST = 33 1 1 1 NREC = 154 INTLOC =14908
|
|
II,JST,KST,LST = 34 1 1 1 NREC = 163 INTLOC =11788
|
|
II,JST,KST,LST = 35 1 1 1 NREC = 189 INTLOC =13581
|
|
II,JST,KST,LST = 36 1 1 1 NREC = 219 INTLOC = 3484
|
|
II,JST,KST,LST = 37 1 1 1 NREC = 287 INTLOC = 1417
|
|
II,JST,KST,LST = 38 1 1 1 NREC = 300 INTLOC = 5834
|
|
II,JST,KST,LST = 39 1 1 1 NREC = 314 INTLOC =11984
|
|
II,JST,KST,LST = 40 1 1 1 NREC = 352 INTLOC =14467
|
|
II,JST,KST,LST = 41 1 1 1 NREC = 368 INTLOC = 1495
|
|
II,JST,KST,LST = 42 1 1 1 NREC = 384 INTLOC =13969
|
|
II,JST,KST,LST = 43 1 1 1 NREC = 427 INTLOC = 5333
|
|
II,JST,KST,LST = 44 1 1 1 NREC = 444 INTLOC = 4499
|
|
II,JST,KST,LST = 45 1 1 1 NREC = 463 INTLOC = 7669
|
|
SCHWARZ INEQUALITY TEST SKIPPED 15863 INTEGRAL BLOCKS.
|
|
TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 7620370
|
|
509 INTEGRAL RECORDS WERE STORED ON DISK FILE 8.
|
|
...... END OF TWO-ELECTRON INTEGRALS .....
|
|
STEP CPU TIME = 2.09 TOTAL CPU TIME = 2.1 ( 0.0 MIN)
|
|
TOTAL WALL CLOCK TIME= 2.2 SECONDS, CPU UTILIZATION IS 97.71%
|
|
|
|
--------------------------
|
|
RHF SCF CALCULATION
|
|
--------------------------
|
|
|
|
NUCLEAR ENERGY = 212.1077418743
|
|
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 1638 ORBITAL ROTATIONS, SOGTOL= 0.250
|
|
MEMORY REQUIRED FOR RHF ITERS= 115197 WORDS.
|
|
|
|
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING
|
|
1 0 0 -277.7930925018 -277.7930925018 0.205854504 0.000000000 0.000000000 1.000000000
|
|
---------------START SECOND ORDER SCF---------------
|
|
2 1 0 -278.6324395680 -0.8393470662 0.114139289 0.061452321 0.000000000 0.000000000
|
|
3 2 0 -278.7003209169 -0.0678813489 0.037881759 0.038866182 0.000000000 0.000000000
|
|
4 3 0 -278.7167314757 -0.0164105588 0.006741733 0.004780280 0.000000000 0.000000000
|
|
5 4 0 -278.7172209291 -0.0004894533 0.003938812 0.001180722 0.000000000 0.000000000
|
|
6 5 0 -278.7172981232 -0.0000771941 0.001866807 0.000754071 0.000000000 0.000000000
|
|
7 6 0 -278.7173154295 -0.0000173063 0.001005957 0.000253234 0.000000000 0.000000000
|
|
8 7 0 -278.7173191505 -0.0000037210 0.000235385 0.000091576 0.000000000 0.000000000
|
|
9 8 0 -278.7173193872 -0.0000002367 0.000082106 0.000026301 0.000000000 0.000000000
|
|
10 9 0 -278.7173194029 -0.0000000157 0.000010899 0.000003656 0.000000000 0.000000000
|
|
11 10 0 -278.7173194035 -0.0000000006 0.000001617 0.000000857 0.000000000 0.000000000
|
|
12 11 0 -278.7173194035 -0.0000000000 0.000000315 0.000000180 0.000000000 0.000000000
|
|
|
|
RHF HAS CONVERGED, NOW COMPUTING EXACT TOTAL FOCK MATRIX
|
|
FOR USE DURING THE COUPLED CLUSTER CALCULATION THAT FOLLOWS.
|
|
|
|
-----------------
|
|
DENSITY CONVERGED
|
|
-----------------
|
|
TIME TO FORM FOCK OPERATORS= 1.2 SECONDS ( 0.1 SEC/ITER)
|
|
TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER)
|
|
|
|
FINAL RHF ENERGY IS -278.7173194035 AFTER 12 ITERATIONS
|
|
|
|
------------
|
|
EIGENVECTORS
|
|
------------
|
|
|
|
1 2 3 4 5
|
|
-15.5879 -15.5879 -15.5879 -11.3435 -11.3435
|
|
A A A A A
|
|
1 C 1 S 0.000032 0.000031 0.000257 -0.380636 0.723740
|
|
2 C 1 S -0.000034 -0.000033 0.000274 -0.001333 0.002534
|
|
3 C 1 S 0.001269 0.001230 0.002950 0.001596 -0.003032
|
|
4 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
5 C 1 Y -0.000019 -0.000034 -0.000019 -0.000175 0.000200
|
|
6 C 1 Z -0.000029 -0.000001 -0.000011 0.000026 0.000182
|
|
7 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
8 C 1 Y 0.000459 0.001540 0.001220 0.000220 -0.000246
|
|
9 C 1 Z 0.001529 -0.000415 0.000704 -0.000035 -0.000228
|
|
10 C 1 XX 0.000122 0.000118 0.000242 0.000308 -0.000585
|
|
11 C 1 YY 0.000358 -0.000307 0.000142 -0.000252 0.000172
|
|
12 C 1 ZZ -0.000481 0.000189 -0.000384 -0.000056 0.000413
|
|
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 -0.000033 0.000404 0.000526 0.000141 -0.000063
|
|
16 C 2 S 0.000011 -0.000044 0.000257 0.817625 -0.031995
|
|
17 C 2 S -0.000012 0.000046 0.000274 0.002863 -0.000112
|
|
18 C 2 S 0.000431 -0.001714 0.002950 -0.003424 0.000134
|
|
19 C 2 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
20 C 2 Y 0.000021 0.000005 -0.000000 -0.000005 -0.000124
|
|
21 C 2 Z 0.000010 -0.000041 0.000022 -0.000298 0.000012
|
|
22 C 2 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
23 C 2 Y -0.001526 -0.000383 0.000000 0.000006 0.000159
|
|
24 C 2 Z -0.000394 0.001570 -0.001409 0.000368 -0.000014
|
|
25 C 2 XX 0.000041 -0.000165 0.000242 -0.000661 0.000026
|
|
26 C 2 YY -0.000083 0.000332 -0.000647 0.000452 -0.000018
|
|
27 C 2 ZZ 0.000042 -0.000167 0.000405 0.000209 -0.000008
|
|
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 -0.000608 -0.000153 0.000000 0.000007 0.000191
|
|
31 C 3 S -0.000043 0.000012 0.000257 -0.435991 -0.691852
|
|
32 C 3 S 0.000045 -0.000013 0.000274 -0.001527 -0.002423
|
|
33 C 3 S -0.001700 0.000484 0.002950 0.001828 0.002899
|
|
34 C 3 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
35 C 3 Y -0.000032 0.000021 0.000019 0.000190 0.000185
|
|
36 C 3 Z 0.000026 0.000013 -0.000011 0.000012 -0.000183
|
|
37 C 3 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
38 C 3 Y 0.001132 -0.001141 -0.001220 -0.000239 -0.000228
|
|
39 C 3 Z -0.001152 -0.001089 0.000704 -0.000018 0.000230
|
|
40 C 3 XX -0.000164 0.000047 0.000242 0.000352 0.000559
|
|
41 C 3 YY -0.000171 -0.000440 0.000142 -0.000265 -0.000152
|
|
42 C 3 ZZ 0.000334 0.000394 -0.000384 -0.000088 -0.000408
|
|
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 0.000162 -0.000372 -0.000526 -0.000146 -0.000052
|
|
46 N 4 S 0.786712 -0.224092 0.578440 -0.000089 -0.000142
|
|
47 N 4 S 0.002475 -0.000705 0.001862 0.000080 0.000126
|
|
48 N 4 S -0.006613 0.001884 -0.005557 -0.000084 -0.000129
|
|
49 N 4 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
50 N 4 Y 0.001594 -0.000392 0.001059 0.000073 0.000009
|
|
51 N 4 Z -0.000882 0.000359 -0.000611 0.000068 -0.000075
|
|
52 N 4 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
53 N 4 Y -0.001567 0.000216 -0.001793 -0.000599 -0.000170
|
|
54 N 4 Z 0.000764 -0.000617 0.001035 -0.000465 0.000610
|
|
55 N 4 XX -0.000195 0.000055 -0.000231 0.000146 0.000232
|
|
56 N 4 YY 0.000122 0.000056 -0.000005 -0.000109 -0.000073
|
|
57 N 4 ZZ 0.000073 -0.000111 0.000236 -0.000037 -0.000158
|
|
58 N 4 XY 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
59 N 4 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
60 N 4 YZ 0.000015 0.000056 0.000242 -0.000048 -0.000009
|
|
61 N 5 S -0.587415 -0.569269 0.578449 -0.000078 0.000148
|
|
62 N 5 S -0.001848 -0.001791 0.001862 0.000070 -0.000132
|
|
63 N 5 S 0.004938 0.004785 -0.005557 -0.000073 0.000135
|
|
64 N 5 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
65 N 5 Y 0.001220 0.001099 -0.001059 -0.000072 0.000015
|
|
66 N 5 Z 0.000608 0.000734 -0.000611 0.000074 0.000069
|
|
67 N 5 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
68 N 5 Y -0.001279 -0.000931 0.001793 0.000584 -0.000217
|
|
69 N 5 Z -0.000382 -0.000905 0.001035 -0.000511 -0.000572
|
|
70 N 5 XX 0.000145 0.000141 -0.000231 0.000128 -0.000242
|
|
71 N 5 YY -0.000134 -0.000008 -0.000005 -0.000103 0.000082
|
|
72 N 5 ZZ -0.000012 -0.000133 0.000236 -0.000025 0.000161
|
|
73 N 5 XY 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
74 N 5 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
75 N 5 YZ 0.000040 -0.000042 -0.000242 0.000047 -0.000013
|
|
76 N 6 S -0.199283 0.793348 0.578456 0.000168 -0.000007
|
|
77 N 6 S -0.000627 0.002496 0.001862 -0.000148 0.000006
|
|
78 N 6 S 0.001675 -0.006669 -0.005557 0.000150 -0.000006
|
|
79 N 6 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
80 N 6 Y 0.000116 0.000029 -0.000000 -0.000004 -0.000113
|
|
81 N 6 Z -0.000462 0.001837 0.001223 -0.000054 0.000002
|
|
82 N 6 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
83 N 6 Y -0.000430 -0.000108 0.000000 0.000032 0.000829
|
|
84 N 6 Z 0.000441 -0.001754 -0.002071 0.000533 -0.000021
|
|
85 N 6 XX 0.000049 -0.000196 -0.000231 -0.000273 0.000011
|
|
86 N 6 YY -0.000024 0.000097 0.000357 0.000170 -0.000007
|
|
87 N 6 ZZ -0.000025 0.000099 -0.000126 0.000103 -0.000004
|
|
88 N 6 XY 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
89 N 6 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
90 N 6 YZ 0.000112 0.000028 -0.000000 0.000003 0.000070
|
|
91 H 7 S 0.000002 -0.000001 -0.000275 0.000212 0.000336
|
|
92 H 7 S -0.000518 0.000148 0.000216 -0.000429 -0.000681
|
|
93 H 7 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
94 H 7 Y -0.000007 0.000152 0.000143 -0.000121 -0.000209
|
|
95 H 7 Z 0.000095 0.000233 -0.000082 0.000087 0.000110
|
|
96 H 8 S -0.000001 -0.000001 -0.000275 0.000185 -0.000351
|
|
97 H 8 S 0.000387 0.000375 0.000216 -0.000374 0.000712
|
|
98 H 8 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
99 H 8 Y 0.000066 -0.000137 -0.000143 0.000105 -0.000217
|
|
100 H 8 Z -0.000194 0.000160 -0.000082 0.000078 -0.000116
|
|
101 H 9 S -0.000000 0.000002 -0.000275 -0.000397 0.000016
|
|
102 H 9 S 0.000131 -0.000523 0.000216 0.000805 -0.000032
|
|
103 H 9 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
104 H 9 Y 0.000280 0.000070 -0.000000 -0.000001 -0.000017
|
|
105 H 9 Z 0.000014 -0.000054 0.000165 0.000279 -0.000011
|
|
|
|
6 7 8 9 10
|
|
-11.3435 -1.3641 -1.2158 -1.2158 -0.9303
|
|
A A A A A
|
|
1 C 1 S 0.578766 -0.010349 -0.007814 -0.006056 0.003071
|
|
2 C 1 S 0.002374 0.168274 0.152453 0.118152 -0.135034
|
|
3 C 1 S -0.000206 0.039744 0.079379 0.061519 -0.093391
|
|
4 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
5 C 1 Y 0.000373 0.066619 -0.014533 0.098329 0.111979
|
|
6 C 1 Z 0.000215 0.038462 0.114153 -0.101349 -0.140252
|
|
7 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
8 C 1 Y 0.001726 -0.001221 0.015895 0.020874 0.001684
|
|
9 C 1 Z 0.000997 -0.000705 0.018743 -0.000291 -0.027040
|
|
10 C 1 XX -0.000666 -0.011463 -0.009156 -0.007096 0.004441
|
|
11 C 1 YY 0.000264 0.002224 -0.015092 0.020100 0.013436
|
|
12 C 1 ZZ 0.000402 0.009239 0.024248 -0.013004 -0.017876
|
|
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 -0.000138 -0.007016 0.001714 -0.019869 -0.003909
|
|
16 C 2 S 0.578030 -0.010349 -0.001338 0.009795 -0.006198
|
|
17 C 2 S 0.002372 0.168274 0.026096 -0.191104 0.272538
|
|
18 C 2 S -0.000203 0.039744 0.013588 -0.099503 0.188490
|
|
19 C 2 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
20 C 2 Y -0.000000 0.000000 -0.171652 -0.023440 0.001069
|
|
21 C 2 Z -0.000430 -0.076925 -0.007616 0.055770 0.054192
|
|
22 C 2 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
23 C 2 Y 0.000000 0.000000 -0.013399 -0.001830 0.000146
|
|
24 C 2 Z -0.001993 0.001410 -0.003961 0.029003 -0.024344
|
|
25 C 2 XX -0.000666 -0.011463 -0.001567 0.011477 -0.008962
|
|
26 C 2 YY 0.000471 0.012747 0.002247 -0.016456 0.014363
|
|
27 C 2 ZZ 0.000195 -0.001284 -0.000680 0.004978 -0.005401
|
|
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 0.000000 0.000000 0.033202 0.004534 -0.000106
|
|
31 C 3 S 0.578710 -0.010349 0.009151 -0.003739 0.003127
|
|
32 C 3 S 0.002374 0.168274 -0.178549 0.072952 -0.137504
|
|
33 C 3 S -0.000206 0.039744 -0.092966 0.037984 -0.095099
|
|
34 C 3 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
35 C 3 Y -0.000373 -0.066619 0.012362 -0.098625 -0.111870
|
|
36 C 3 Z 0.000215 0.038462 -0.082801 -0.128244 -0.139080
|
|
37 C 3 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
38 C 3 Y -0.001726 0.001221 0.020910 -0.015848 -0.001420
|
|
39 C 3 Z 0.000997 -0.000705 -0.017979 -0.005306 -0.027024
|
|
40 C 3 XX -0.000666 -0.011463 0.010723 -0.004381 0.004522
|
|
41 C 3 YY 0.000264 0.002224 0.009151 0.023411 0.013360
|
|
42 C 3 ZZ 0.000402 0.009239 -0.019874 -0.019029 -0.017882
|
|
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 0.000138 0.007016 -0.003676 0.019602 0.003766
|
|
46 N 4 S 0.000117 -0.010659 -0.012041 0.004920 0.001823
|
|
47 N 4 S 0.000830 0.188162 0.285712 -0.116737 -0.068724
|
|
48 N 4 S -0.003894 0.181908 0.253768 -0.103685 -0.085503
|
|
49 N 4 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
50 N 4 Y 0.000080 0.068822 0.051813 -0.053724 0.109432
|
|
51 N 4 Z -0.000046 -0.039734 -0.056238 -0.033409 0.189336
|
|
52 N 4 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
53 N 4 Y -0.001796 0.034497 0.017018 -0.015606 0.044925
|
|
54 N 4 Z 0.001038 -0.019917 -0.016822 -0.008114 0.076439
|
|
55 N 4 XX 0.000411 -0.009077 -0.009237 0.003774 0.000517
|
|
56 N 4 YY -0.000151 0.004634 -0.000959 -0.009107 0.015670
|
|
57 N 4 ZZ -0.000260 0.004443 0.010195 0.005333 -0.016187
|
|
58 N 4 XY 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
59 N 4 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
60 N 4 YZ -0.000109 -0.000191 0.002285 -0.007266 0.008249
|
|
61 N 5 S 0.000117 -0.010659 0.010281 0.007968 0.001790
|
|
62 N 5 S 0.000830 0.188162 -0.243953 -0.189065 -0.067490
|
|
63 N 5 S -0.003894 0.181908 -0.216678 -0.167927 -0.083968
|
|
64 N 5 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
65 N 5 Y -0.000080 -0.068822 0.035512 0.065649 -0.110093
|
|
66 N 5 Z -0.000046 -0.039734 0.063136 -0.017108 0.190485
|
|
67 N 5 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
68 N 5 Y 0.001796 -0.034497 0.012211 0.019598 -0.045183
|
|
69 N 5 Z 0.001038 -0.019917 0.018382 -0.003307 0.076910
|
|
70 N 5 XX 0.000411 -0.009077 0.007887 0.006112 0.000508
|
|
71 N 5 YY -0.000151 0.004634 0.003365 -0.008516 0.015750
|
|
72 N 5 ZZ -0.000260 0.004443 -0.011252 0.002404 -0.016258
|
|
73 N 5 XY 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
74 N 5 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
75 N 5 YZ 0.000109 0.000191 0.000253 0.007613 -0.008341
|
|
76 N 6 S 0.000117 -0.010659 0.001760 -0.012888 -0.003612
|
|
77 N 6 S 0.000830 0.188162 -0.041759 0.305803 0.136214
|
|
78 N 6 S -0.003895 0.181908 -0.037090 0.271612 0.169471
|
|
79 N 6 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
80 N 6 Y -0.000000 0.000000 -0.059718 -0.008155 -0.001325
|
|
81 N 6 Z 0.000092 0.079469 -0.010668 0.078122 -0.000203
|
|
82 N 6 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
83 N 6 Y 0.000000 0.000000 -0.015873 -0.002168 -0.000537
|
|
84 N 6 Z -0.002075 0.039834 -0.003383 0.024777 -0.001360
|
|
85 N 6 XX 0.000411 -0.009077 0.001350 -0.009886 -0.001025
|
|
86 N 6 YY -0.000315 0.004348 -0.001333 0.009762 0.004036
|
|
87 N 6 ZZ -0.000096 0.004730 -0.000017 0.000124 -0.003011
|
|
88 N 6 XY 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
89 N 6 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
90 N 6 YZ 0.000000 0.000000 -0.011616 -0.001586 -0.000122
|
|
91 H 7 S -0.000060 0.031961 -0.051253 0.020941 -0.086438
|
|
92 H 7 S 0.001122 -0.001260 -0.007988 0.003264 -0.015829
|
|
93 H 7 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
94 H 7 Y 0.000249 -0.006211 0.006283 -0.005841 0.007111
|
|
95 H 7 Z -0.000144 0.003586 -0.006275 -0.003107 -0.007729
|
|
96 H 8 S -0.000060 0.031961 0.043762 0.033916 -0.084886
|
|
97 H 8 S 0.001122 -0.001260 0.006820 0.005286 -0.015544
|
|
98 H 8 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
99 H 8 Y -0.000249 0.006211 0.004487 0.007312 -0.006945
|
|
100 H 8 Z -0.000144 0.003586 0.006878 -0.001311 -0.007655
|
|
101 H 9 S -0.000060 0.031961 0.007491 -0.054857 0.171324
|
|
102 H 9 S 0.001121 -0.001260 0.001167 -0.008549 0.031373
|
|
103 H 9 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
104 H 9 Y -0.000000 0.000000 -0.006006 -0.000820 0.000019
|
|
105 H 9 Z 0.000288 -0.007172 -0.001254 0.009182 -0.019865
|
|
|
|
11 12 13 14 15
|
|
-0.9303 -0.7598 -0.7427 -0.6119 -0.6119
|
|
A A A A A
|
|
1 C 1 S 0.005383 -0.003302 -0.000000 0.002908 0.005127
|
|
2 C 1 S -0.236738 0.081509 -0.000000 0.021316 0.037578
|
|
3 C 1 S -0.163730 0.088310 0.000000 0.015593 0.027489
|
|
4 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
5 C 1 Y -0.009841 -0.204222 -0.140705 0.127768 0.300062
|
|
6 C 1 Z 0.111194 -0.117908 0.243708 0.147918 0.131179
|
|
7 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
8 C 1 Y -0.025232 -0.061863 -0.019803 0.044299 0.124036
|
|
9 C 1 Z 0.001410 -0.035717 0.034300 0.071107 0.045785
|
|
10 C 1 XX 0.007785 0.006135 -0.000000 -0.003331 -0.005872
|
|
11 C 1 YY -0.007134 -0.004656 -0.010108 0.004151 -0.012570
|
|
12 C 1 ZZ -0.000651 -0.001479 0.010108 -0.000820 0.018442
|
|
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 0.013607 -0.003177 0.006738 -0.017789 -0.018102
|
|
16 C 2 S -0.000032 -0.003302 0.000000 -0.005895 -0.000045
|
|
17 C 2 S 0.001426 0.081509 0.000000 -0.043202 -0.000329
|
|
18 C 2 S 0.000986 0.088310 0.000000 -0.031602 -0.000241
|
|
19 C 2 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
20 C 2 Y -0.204285 0.000000 0.281409 -0.000562 0.073826
|
|
21 C 2 Z 0.000284 0.235816 0.000000 0.374153 0.002849
|
|
22 C 2 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
23 C 2 Y -0.027928 -0.000000 0.039607 -0.000345 0.045332
|
|
24 C 2 Z -0.000127 0.071434 0.000000 0.149811 0.001141
|
|
25 C 2 XX -0.000047 0.006135 -0.000000 0.006750 0.000051
|
|
26 C 2 YY 0.000075 0.000110 -0.000000 -0.027897 -0.000212
|
|
27 C 2 ZZ -0.000028 -0.006245 0.000000 0.021146 0.000161
|
|
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 0.020273 0.000000 -0.013477 -0.000100 0.013083
|
|
31 C 3 S -0.005351 -0.003302 0.000000 0.002986 -0.005082
|
|
32 C 3 S 0.235312 0.081509 0.000000 0.021886 -0.037249
|
|
33 C 3 S 0.162744 0.088310 -0.000000 0.016010 -0.027248
|
|
34 C 3 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
35 C 3 Y -0.011013 0.204222 -0.140705 -0.132323 0.298081
|
|
36 C 3 Z -0.112655 -0.117908 -0.243708 0.149898 -0.128912
|
|
37 C 3 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
38 C 3 Y -0.025248 0.061863 -0.019803 -0.046182 0.123347
|
|
39 C 3 Z -0.001693 -0.035717 -0.034300 0.071797 -0.044696
|
|
40 C 3 XX -0.007738 0.006135 0.000000 -0.003420 0.005820
|
|
41 C 3 YY 0.007274 -0.004656 0.010108 0.003959 0.012632
|
|
42 C 3 ZZ 0.000464 -0.001479 -0.010108 -0.000539 -0.018452
|
|
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 0.013647 0.003177 0.006738 0.018062 -0.017829
|
|
46 N 4 S -0.003119 0.000097 0.000000 0.001157 -0.001969
|
|
47 N 4 S 0.117609 -0.001709 0.000000 0.011700 -0.019913
|
|
48 N 4 S 0.146323 0.011614 -0.000000 0.017505 -0.029793
|
|
49 N 4 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
50 N 4 Y 0.063742 -0.107581 -0.137102 -0.165831 0.082414
|
|
51 N 4 Z 0.110756 0.062112 -0.237467 -0.105819 -0.166009
|
|
52 N 4 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
53 N 4 Y 0.024887 -0.054817 -0.069481 -0.083131 0.058457
|
|
54 N 4 Z 0.045455 0.031649 -0.120345 -0.035756 -0.082958
|
|
55 N 4 XX -0.000885 0.002506 0.000000 0.001895 -0.003226
|
|
56 N 4 YY 0.007710 -0.007432 -0.014772 -0.020561 -0.000931
|
|
57 N 4 ZZ -0.006825 0.004926 0.014772 0.018666 0.004157
|
|
58 N 4 XY 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
59 N 4 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
60 N 4 YZ 0.008901 0.012357 -0.009848 -0.002616 -0.019498
|
|
61 N 5 S 0.003138 0.000097 -0.000000 0.001127 0.001987
|
|
62 N 5 S -0.118321 -0.001709 -0.000000 0.011395 0.020089
|
|
63 N 5 S -0.147209 0.011614 0.000000 0.017049 0.030056
|
|
64 N 5 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
65 N 5 Y 0.062594 0.107581 -0.137102 0.164557 0.084930
|
|
66 N 5 Z -0.108769 0.062112 0.237467 -0.108335 0.164378
|
|
67 N 5 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
68 N 5 Y 0.024416 0.054817 -0.069481 0.082231 0.059716
|
|
69 N 5 Z -0.044652 0.031649 0.120345 -0.037016 0.082404
|
|
70 N 5 XX 0.000891 0.002506 -0.000000 0.001846 0.003254
|
|
71 N 5 YY -0.007546 -0.007432 0.014772 -0.020573 0.000618
|
|
72 N 5 ZZ 0.006655 0.004926 -0.014772 0.018727 -0.003872
|
|
73 N 5 XY 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
74 N 5 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
75 N 5 YZ 0.008815 -0.012357 -0.009848 0.002913 -0.019455
|
|
76 N 6 S -0.000019 0.000097 0.000000 -0.002284 -0.000017
|
|
77 N 6 S 0.000713 -0.001709 0.000000 -0.023096 -0.000176
|
|
78 N 6 S 0.000887 0.011614 0.000000 -0.034554 -0.000263
|
|
79 N 6 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
80 N 6 Y 0.253281 -0.000000 0.274203 0.001542 -0.202452
|
|
81 N 6 Z -0.000001 -0.124223 -0.000000 0.179047 0.001363
|
|
82 N 6 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
83 N 6 Y 0.102686 0.000000 0.138963 0.000641 -0.084122
|
|
84 N 6 Z -0.000007 -0.063298 0.000000 0.106822 0.000813
|
|
85 N 6 XX -0.000005 0.002506 0.000000 -0.003741 -0.000028
|
|
86 N 6 YY 0.000021 0.011104 0.000000 -0.013614 -0.000104
|
|
87 N 6 ZZ -0.000016 -0.013610 -0.000000 0.017355 0.000132
|
|
88 N 6 XY 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
89 N 6 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
90 N 6 YZ 0.023225 -0.000000 0.019697 0.000185 -0.024265
|
|
91 H 7 S 0.147922 0.213671 -0.000000 -0.147217 0.250561
|
|
92 H 7 S 0.027088 0.041207 -0.000000 -0.045671 0.077731
|
|
93 H 7 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
94 H 7 Y -0.015771 -0.018439 -0.001871 0.008065 -0.015216
|
|
95 H 7 Z 0.006988 0.010646 -0.003241 -0.006158 0.007902
|
|
96 H 8 S -0.148819 0.213671 0.000000 -0.143384 -0.252774
|
|
97 H 8 S -0.027252 0.041207 0.000000 -0.044482 -0.078418
|
|
98 H 8 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
99 H 8 Y -0.015844 0.018439 -0.001871 -0.007833 -0.015337
|
|
100 H 8 Z -0.007068 0.010646 0.003241 -0.006037 -0.007995
|
|
101 H 9 S 0.000896 0.213671 0.000000 0.290600 0.002213
|
|
102 H 9 S 0.000164 0.041207 -0.000000 0.090153 0.000687
|
|
103 H 9 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
104 H 9 Y -0.003635 0.000000 0.003743 0.000011 -0.001508
|
|
105 H 9 Z -0.000104 -0.021292 0.000000 -0.019866 -0.000151
|
|
|
|
16 17 18 19 20
|
|
-0.6081 -0.5744 -0.4367 -0.4367 -0.4354
|
|
A A A A A
|
|
1 C 1 S 0.000000 -0.003475 0.002109 0.003841 0.000000
|
|
2 C 1 S 0.000000 -0.125854 0.026934 0.049045 0.000000
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3 C 1 S 0.000000 -0.071841 0.015857 0.028874 0.000000
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4 C 1 X 0.211075 0.000000 0.000000 0.000000 0.241179
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5 C 1 Y 0.000000 0.014632 0.070008 -0.094994 0.000000
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6 C 1 Z 0.000000 0.008448 -0.176358 0.064202 0.000000
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7 C 1 X 0.115537 0.000000 0.000000 0.000000 0.170825
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8 C 1 Y 0.000000 0.028226 -0.041467 -0.044963 0.000000
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9 C 1 Z 0.000000 0.016296 0.005822 -0.042304 0.000000
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10 C 1 XX 0.000000 0.000374 0.000024 0.000043 0.000000
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11 C 1 YY 0.000000 -0.016711 0.031191 0.001613 0.000000
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12 C 1 ZZ 0.000000 0.016337 -0.031214 -0.001657 0.000000
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13 C 1 XY 0.020438 0.000000 0.000000 0.000000 0.002917
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14 C 1 XZ 0.011800 0.000000 0.000000 0.000000 0.026617
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15 C 1 YZ 0.000000 -0.033047 0.000317 0.037366 0.000000
|
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16 C 2 S 0.000000 -0.003475 -0.004381 -0.000094 0.000000
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17 C 2 S 0.000000 -0.125854 -0.055941 -0.001197 0.000000
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18 C 2 S 0.000000 -0.071841 -0.032934 -0.000705 0.000000
|
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19 C 2 X 0.211075 0.000000 0.000000 0.000000 0.001992
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20 C 2 Y 0.000000 0.000000 0.004582 -0.214131 0.000000
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21 C 2 Z 0.000000 -0.016896 -0.057220 -0.001224 0.000000
|
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22 C 2 X 0.115537 0.000000 0.000000 0.000000 0.001411
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23 C 2 Y 0.000000 -0.000000 -0.000629 0.029400 0.000000
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24 C 2 Z 0.000000 -0.032592 -0.068540 -0.001467 0.000000
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25 C 2 XX 0.000000 0.000374 -0.000049 -0.000001 0.000000
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26 C 2 YY 0.000000 0.032860 0.032922 0.000705 0.000000
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27 C 2 ZZ 0.000000 -0.033234 -0.032873 -0.000703 0.000000
|
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28 C 2 XY -0.000000 0.000000 0.000000 0.000000 -0.042659
|
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29 C 2 XZ -0.023599 0.000000 0.000000 0.000000 -0.000131
|
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30 C 2 YZ 0.000000 0.000000 -0.000758 0.035409 0.000000
|
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31 C 3 S 0.000000 -0.003475 0.002272 -0.003748 0.000000
|
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32 C 3 S 0.000000 -0.125854 0.029007 -0.047848 0.000000
|
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33 C 3 S 0.000000 -0.071841 0.017078 -0.028170 0.000000
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34 C 3 X 0.211075 0.000000 0.000000 0.000000 -0.243170
|
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35 C 3 Y 0.000000 -0.014632 -0.065881 -0.097902 0.000000
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36 C 3 Z 0.000000 0.008448 -0.173450 -0.071687 0.000000
|
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37 C 3 X 0.115537 0.000000 0.000000 0.000000 -0.172236
|
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38 C 3 Y 0.000000 -0.028226 0.043352 -0.043148 0.000000
|
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39 C 3 Z 0.000000 0.016296 0.004007 0.042514 0.000000
|
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40 C 3 XX 0.000000 0.000374 0.000026 -0.000042 0.000000
|
|
41 C 3 YY 0.000000 -0.016711 0.031231 -0.000277 0.000000
|
|
42 C 3 ZZ 0.000000 0.016337 -0.031257 0.000320 0.000000
|
|
43 C 3 XY -0.020438 0.000000 0.000000 0.000000 0.003293
|
|
44 C 3 XZ 0.011800 0.000000 0.000000 0.000000 -0.026227
|
|
45 C 3 YZ 0.000000 0.033047 -0.001915 0.037318 0.000000
|
|
46 N 4 S 0.000000 0.000288 0.002060 -0.003398 0.000000
|
|
47 N 4 S 0.000000 0.174899 0.060843 -0.100362 0.000000
|
|
48 N 4 S 0.000000 0.245814 0.077151 -0.127262 0.000000
|
|
49 N 4 X 0.231153 0.000000 0.000000 0.000000 0.327239
|
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50 N 4 Y 0.000000 -0.201624 -0.125331 0.363261 0.000000
|
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51 N 4 Z 0.000000 0.116408 0.232609 -0.112579 0.000000
|
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52 N 4 X 0.148352 0.000000 0.000000 0.000000 0.261588
|
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53 N 4 Y 0.000000 -0.159901 -0.103321 0.290414 0.000000
|
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54 N 4 Z 0.000000 0.092319 0.182491 -0.093201 0.000000
|
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55 N 4 XX 0.000000 0.010224 0.007881 -0.013001 0.000000
|
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56 N 4 YY 0.000000 -0.006554 0.000865 0.013250 0.000000
|
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57 N 4 ZZ 0.000000 -0.003671 -0.008747 -0.000249 0.000000
|
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58 N 4 XY 0.017658 0.000000 0.000000 0.000000 0.014623
|
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59 N 4 XZ -0.010195 0.000000 0.000000 0.000000 -0.018421
|
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60 N 4 YZ 0.000000 0.002883 0.007739 -0.002980 0.000000
|
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61 N 5 S 0.000000 0.000288 0.001913 0.003483 0.000000
|
|
62 N 5 S 0.000000 0.174899 0.056494 0.102873 0.000000
|
|
63 N 5 S 0.000000 0.245814 0.071637 0.130446 0.000000
|
|
64 N 5 X 0.231153 0.000000 0.000000 0.000000 -0.324559
|
|
65 N 5 Y 0.000000 0.201624 0.109676 0.368290 0.000000
|
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66 N 5 Z 0.000000 0.116408 0.227580 0.122427 0.000000
|
|
67 N 5 X 0.148352 0.000000 0.000000 0.000000 -0.259446
|
|
68 N 5 Y 0.000000 0.159901 0.090802 0.294568 0.000000
|
|
69 N 5 Z 0.000000 0.092319 0.178337 0.100922 0.000000
|
|
70 N 5 XX 0.000000 0.010224 0.007318 0.013326 0.000000
|
|
71 N 5 YY 0.000000 -0.006554 0.001431 -0.013201 0.000000
|
|
72 N 5 ZZ 0.000000 -0.003671 -0.008750 -0.000125 0.000000
|
|
73 N 5 XY -0.017658 0.000000 0.000000 0.000000 0.014360
|
|
74 N 5 XZ -0.010195 0.000000 0.000000 0.000000 0.018518
|
|
75 N 5 YZ 0.000000 -0.002883 -0.007604 -0.003309 0.000000
|
|
76 N 6 S 0.000000 0.000288 -0.003973 -0.000085 0.000000
|
|
77 N 6 S 0.000000 0.174899 -0.117338 -0.002511 0.000000
|
|
78 N 6 S 0.000000 0.245814 -0.148788 -0.003184 0.000000
|
|
79 N 6 X 0.231153 0.000000 0.000000 0.000000 -0.002680
|
|
80 N 6 Y 0.000000 -0.000000 -0.003472 0.162254 0.000000
|
|
81 N 6 Z 0.000000 -0.232816 0.433616 0.009279 0.000000
|
|
82 N 6 X 0.148352 0.000000 0.000000 0.000000 -0.002142
|
|
83 N 6 Y 0.000000 0.000000 -0.002662 0.124375 0.000000
|
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84 N 6 Z 0.000000 -0.184638 0.348529 0.007458 0.000000
|
|
85 N 6 XX 0.000000 0.010224 -0.015200 -0.000325 0.000000
|
|
86 N 6 YY 0.000000 -0.002229 0.001041 0.000022 0.000000
|
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87 N 6 ZZ 0.000000 -0.007995 0.014159 0.000303 0.000000
|
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88 N 6 XY -0.000000 0.000000 0.000000 0.000000 -0.017499
|
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89 N 6 XZ 0.020390 0.000000 0.000000 0.000000 -0.000179
|
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90 N 6 YZ 0.000000 -0.000000 -0.000217 0.010143 0.000000
|
|
91 H 7 S 0.000000 -0.118025 0.067762 -0.111774 0.000000
|
|
92 H 7 S 0.000000 -0.026951 0.020668 -0.034093 0.000000
|
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93 H 7 X 0.006957 0.000000 0.000000 0.000000 -0.007590
|
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94 H 7 Y 0.000000 0.004894 -0.006350 0.001400 0.000000
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95 H 7 Z 0.000000 -0.002826 -0.005624 -0.006441 0.000000
|
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96 H 8 S 0.000000 -0.118025 0.062918 0.114571 0.000000
|
|
97 H 8 S 0.000000 -0.026951 0.019191 0.034946 0.000000
|
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98 H 8 X 0.006957 0.000000 0.000000 0.000000 0.007528
|
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99 H 8 Y 0.000000 -0.004894 0.006285 0.001671 0.000000
|
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100 H 8 Z 0.000000 -0.002826 -0.005895 0.006194 0.000000
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101 H 9 S 0.000000 -0.118025 -0.130681 -0.002797 0.000000
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102 H 9 S 0.000000 -0.026951 -0.039859 -0.000853 0.000000
|
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103 H 9 X 0.006957 0.000000 0.000000 0.000000 0.000062
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104 H 9 Y 0.000000 0.000000 0.000201 -0.009407 0.000000
|
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105 H 9 Z 0.000000 0.005651 0.005183 0.000111 0.000000
|
|
|
|
21 22 23 24 25
|
|
-0.4354 0.0980 0.0980 0.2053 0.2214
|
|
A A A A A
|
|
1 C 1 S 0.000000 0.000000 0.000000 0.025591 -0.002052
|
|
2 C 1 S 0.000000 0.000000 0.000000 -0.068645 0.014116
|
|
3 C 1 S 0.000000 0.000000 0.000000 -0.836865 0.160093
|
|
4 C 1 X 0.141544 -0.182584 0.340842 0.000000 0.000000
|
|
5 C 1 Y 0.000000 0.000000 0.000000 0.111697 -0.049375
|
|
6 C 1 Z 0.000000 0.000000 0.000000 0.064488 0.026116
|
|
7 C 1 X 0.100255 -0.270246 0.504488 0.000000 0.000000
|
|
8 C 1 Y 0.000000 0.000000 0.000000 0.484563 -0.193142
|
|
9 C 1 Z 0.000000 0.000000 0.000000 0.279763 -0.037217
|
|
10 C 1 XX 0.000000 0.000000 0.000000 0.005049 0.000258
|
|
11 C 1 YY 0.000000 0.000000 0.000000 -0.003693 0.012202
|
|
12 C 1 ZZ 0.000000 0.000000 0.000000 -0.001357 -0.012460
|
|
13 C 1 XY 0.026444 0.023826 0.002742 0.000000 0.000000
|
|
14 C 1 XZ -0.027216 -0.031634 -0.022732 0.000000 0.000000
|
|
15 C 1 YZ 0.000000 0.000000 0.000000 -0.002336 -0.004805
|
|
16 C 2 S 0.000000 0.000000 0.000000 0.025591 -0.010737
|
|
17 C 2 S 0.000000 0.000000 0.000000 -0.068645 0.073870
|
|
18 C 2 S 0.000000 0.000000 0.000000 -0.836866 0.837808
|
|
19 C 2 X -0.279639 0.386469 -0.012299 0.000000 0.000000
|
|
20 C 2 Y 0.000000 0.000000 0.000000 -0.000000 -0.029840
|
|
21 C 2 Z 0.000000 0.000000 0.000000 -0.128977 0.155437
|
|
22 C 2 X -0.198066 0.572022 -0.018204 0.000000 0.000000
|
|
23 C 2 Y 0.000000 0.000000 0.000000 -0.000000 -0.040587
|
|
24 C 2 Z 0.000000 0.000000 0.000000 -0.559526 0.972729
|
|
25 C 2 XX 0.000000 0.000000 0.000000 0.005049 0.001350
|
|
26 C 2 YY 0.000000 0.000000 0.000000 -0.000189 -0.014081
|
|
27 C 2 ZZ 0.000000 0.000000 0.000000 -0.004861 0.012731
|
|
28 C 2 XY -0.000304 0.001418 0.044571 0.000000 0.000000
|
|
29 C 2 XZ 0.018359 0.010195 -0.000324 0.000000 0.000000
|
|
30 C 2 YZ 0.000000 0.000000 0.000000 -0.000000 -0.009294
|
|
31 C 3 S 0.000000 0.000000 0.000000 0.025591 0.012789
|
|
32 C 3 S 0.000000 0.000000 0.000000 -0.068645 -0.087986
|
|
33 C 3 S 0.000000 0.000000 0.000000 -0.836865 -0.997900
|
|
34 C 3 X 0.138095 -0.203886 -0.328543 0.000000 0.000000
|
|
35 C 3 Y 0.000000 0.000000 0.000000 -0.111697 -0.151603
|
|
36 C 3 Z 0.000000 0.000000 0.000000 0.064488 0.107694
|
|
37 C 3 X 0.097811 -0.301776 -0.486284 0.000000 0.000000
|
|
38 C 3 Y 0.000000 0.000000 0.000000 -0.484563 -0.991502
|
|
39 C 3 Z 0.000000 0.000000 0.000000 0.279763 0.599872
|
|
40 C 3 XX 0.000000 0.000000 0.000000 0.005049 -0.001608
|
|
41 C 3 YY 0.000000 0.000000 0.000000 -0.003693 -0.003101
|
|
42 C 3 ZZ 0.000000 0.000000 0.000000 -0.001357 0.004708
|
|
43 C 3 XY -0.026400 -0.023603 0.004251 0.000000 0.000000
|
|
44 C 3 XZ -0.027593 -0.030125 0.024697 0.000000 0.000000
|
|
45 C 3 YZ 0.000000 0.000000 0.000000 0.002336 0.018687
|
|
46 N 4 S 0.000000 0.000000 0.000000 0.005880 -0.007295
|
|
47 N 4 S 0.000000 0.000000 0.000000 0.009264 -0.032794
|
|
48 N 4 S 0.000000 0.000000 0.000000 -0.108016 0.110105
|
|
49 N 4 X -0.185837 -0.153937 -0.248055 0.000000 0.000000
|
|
50 N 4 Y 0.000000 0.000000 0.000000 0.008182 -0.029826
|
|
51 N 4 Z 0.000000 0.000000 0.000000 -0.004724 0.004637
|
|
52 N 4 X -0.148554 -0.230709 -0.371767 0.000000 0.000000
|
|
53 N 4 Y 0.000000 0.000000 0.000000 -0.104699 0.071896
|
|
54 N 4 Z 0.000000 0.000000 0.000000 0.060448 -0.078725
|
|
55 N 4 XX 0.000000 0.000000 0.000000 0.004447 -0.004400
|
|
56 N 4 YY 0.000000 0.000000 0.000000 0.002903 -0.001235
|
|
57 N 4 ZZ 0.000000 0.000000 0.000000 -0.007350 0.005635
|
|
58 N 4 XY -0.018367 0.012494 -0.011865 0.000000 0.000000
|
|
59 N 4 XZ -0.006967 0.025894 -0.013695 0.000000 0.000000
|
|
60 N 4 YZ 0.000000 0.000000 0.000000 -0.010253 0.008125
|
|
61 N 5 S 0.000000 0.000000 0.000000 0.005880 0.001170
|
|
62 N 5 S 0.000000 0.000000 0.000000 0.009264 0.005261
|
|
63 N 5 S 0.000000 0.000000 0.000000 -0.108016 -0.017664
|
|
64 N 5 X -0.190479 -0.137853 0.257341 0.000000 0.000000
|
|
65 N 5 Y 0.000000 0.000000 0.000000 -0.008182 0.010847
|
|
66 N 5 Z 0.000000 0.000000 0.000000 -0.004724 -0.027819
|
|
67 N 5 X -0.152265 -0.206605 0.385684 0.000000 0.000000
|
|
68 N 5 Y 0.000000 0.000000 0.000000 0.104699 0.057769
|
|
69 N 5 Z 0.000000 0.000000 0.000000 0.060448 -0.067452
|
|
70 N 5 XX 0.000000 0.000000 0.000000 0.004447 0.000706
|
|
71 N 5 YY 0.000000 0.000000 0.000000 0.002903 0.001549
|
|
72 N 5 ZZ 0.000000 0.000000 0.000000 -0.007350 -0.002255
|
|
73 N 5 XY 0.018573 -0.013223 -0.011046 0.000000 0.000000
|
|
74 N 5 XZ -0.006704 0.026712 0.012021 0.000000 0.000000
|
|
75 N 5 YZ 0.000000 0.000000 0.000000 0.010253 0.000403
|
|
76 N 6 S 0.000000 0.000000 0.000000 0.005880 0.006124
|
|
77 N 6 S 0.000000 0.000000 0.000000 0.009264 0.027533
|
|
78 N 6 S 0.000000 0.000000 0.000000 -0.108016 -0.092441
|
|
79 N 6 X 0.376316 0.291790 -0.009286 0.000000 0.000000
|
|
80 N 6 Y 0.000000 0.000000 0.000000 0.000000 0.018619
|
|
81 N 6 Z 0.000000 0.000000 0.000000 0.009447 0.023633
|
|
82 N 6 X 0.300819 0.437314 -0.013917 0.000000 0.000000
|
|
83 N 6 Y 0.000000 0.000000 0.000000 0.000000 0.055070
|
|
84 N 6 Z 0.000000 0.000000 0.000000 -0.120896 -0.085322
|
|
85 N 6 XX 0.000000 0.000000 0.000000 0.004447 0.003694
|
|
86 N 6 YY 0.000000 0.000000 0.000000 -0.012477 -0.008405
|
|
87 N 6 ZZ 0.000000 0.000000 0.000000 0.008029 0.004711
|
|
88 N 6 XY -0.000125 -0.001073 -0.033727 0.000000 0.000000
|
|
89 N 6 XZ 0.025155 0.004032 -0.000128 0.000000 0.000000
|
|
90 N 6 YZ 0.000000 0.000000 0.000000 -0.000000 -0.001073
|
|
91 H 7 S 0.000000 0.000000 0.000000 0.026252 0.012158
|
|
92 H 7 S 0.000000 0.000000 0.000000 1.266856 1.939344
|
|
93 H 7 X 0.004310 -0.010880 -0.017532 0.000000 0.000000
|
|
94 H 7 Y 0.000000 0.000000 0.000000 -0.011304 -0.019492
|
|
95 H 7 Z 0.000000 0.000000 0.000000 0.006526 0.012752
|
|
96 H 8 S 0.000000 0.000000 0.000000 0.026252 -0.001950
|
|
97 H 8 S 0.000000 0.000000 0.000000 1.266856 -0.311128
|
|
98 H 8 X 0.004418 -0.009743 0.018188 0.000000 0.000000
|
|
99 H 8 Y 0.000000 0.000000 0.000000 0.011304 -0.004988
|
|
100 H 8 Z 0.000000 0.000000 0.000000 0.006526 0.001178
|
|
101 H 9 S 0.000000 0.000000 0.000000 0.026252 -0.010207
|
|
102 H 9 S 0.000000 0.000000 0.000000 1.266856 -1.628216
|
|
103 H 9 X -0.008728 0.020623 -0.000656 0.000000 0.000000
|
|
104 H 9 Y 0.000000 0.000000 0.000000 -0.000000 -0.002217
|
|
105 H 9 Z 0.000000 0.000000 0.000000 -0.013053 0.019525
|
|
|
|
26 27 28 29 30
|
|
0.2214 0.3107 0.3839 0.3839 0.3978
|
|
A A A A A
|
|
1 C 1 S 0.013583 0.000000 -0.016598 0.009221 0.091924
|
|
2 C 1 S -0.093448 0.000000 0.087914 -0.048843 0.126213
|
|
3 C 1 S -1.059847 0.000000 0.732690 -0.407061 -1.802440
|
|
4 C 1 X 0.000000 0.199000 0.000000 0.000000 0.000000
|
|
5 C 1 Y 0.166715 0.000000 0.078478 -0.108352 -0.000720
|
|
6 C 1 Z 0.104504 0.000000 0.108794 0.051711 -0.000415
|
|
7 C 1 X 0.000000 0.578425 0.000000 0.000000 0.000000
|
|
8 C 1 Y 1.060806 0.000000 0.234204 -1.067598 -0.764146
|
|
9 C 1 Z 0.623679 0.000000 1.054343 1.038003 -0.441180
|
|
10 C 1 XX -0.001707 0.000000 0.012850 -0.007139 -0.016763
|
|
11 C 1 YY -0.005957 0.000000 -0.005472 -0.009032 0.026569
|
|
12 C 1 ZZ 0.007664 0.000000 -0.007378 0.016171 -0.009805
|
|
13 C 1 XY 0.000000 -0.016285 0.000000 0.000000 0.000000
|
|
14 C 1 XZ 0.000000 -0.009402 0.000000 0.000000 0.000000
|
|
15 C 1 YZ -0.018072 0.000000 0.015573 -0.000604 0.036374
|
|
16 C 2 S -0.008568 0.000000 0.000313 -0.018985 0.091924
|
|
17 C 2 S 0.058948 0.000000 -0.001658 0.100557 0.126213
|
|
18 C 2 S 0.668568 0.000000 -0.013820 0.838058 -1.802440
|
|
19 C 2 X 0.000000 0.199000 0.000000 0.000000 0.000000
|
|
20 C 2 Y 0.037394 0.000000 -0.113191 -0.001867 0.000000
|
|
21 C 2 Z 0.124038 0.000000 0.002308 -0.139958 0.000831
|
|
22 C 2 X 0.000000 0.578425 0.000000 0.000000 0.000000
|
|
23 C 2 Y 0.050861 0.000000 -1.638778 -0.027024 0.000000
|
|
24 C 2 Z 0.776234 0.000000 0.013769 -0.834980 0.882360
|
|
25 C 2 XX 0.001077 0.000000 -0.000242 0.014698 -0.016763
|
|
26 C 2 YY -0.011236 0.000000 0.000350 -0.021253 -0.027992
|
|
27 C 2 ZZ 0.010159 0.000000 -0.000108 0.006555 0.044756
|
|
28 C 2 XY 0.000000 -0.000000 0.000000 0.000000 0.000000
|
|
29 C 2 XZ 0.000000 0.018805 0.000000 0.000000 0.000000
|
|
30 C 2 YZ 0.011647 0.000000 0.014068 0.000232 -0.000000
|
|
31 C 3 S -0.005015 0.000000 0.016285 0.009764 0.091924
|
|
32 C 3 S 0.034499 0.000000 -0.086256 -0.051715 0.126213
|
|
33 C 3 S 0.391279 0.000000 -0.718870 -0.430998 -1.802440
|
|
34 C 3 X 0.000000 0.199000 0.000000 0.000000 0.000000
|
|
35 C 3 Y 0.085138 0.000000 0.074863 0.110881 0.000720
|
|
36 C 3 Z 0.002276 0.000000 -0.110440 0.048096 -0.000415
|
|
37 C 3 X 0.000000 0.578425 0.000000 0.000000 0.000000
|
|
38 C 3 Y 0.423717 0.000000 0.198876 1.074739 0.764146
|
|
39 C 3 Z -0.174682 0.000000 -1.087994 1.002675 -0.441180
|
|
40 C 3 XX 0.000630 0.000000 -0.012607 -0.007559 -0.016763
|
|
41 C 3 YY 0.013219 0.000000 0.005767 -0.008846 0.026569
|
|
42 C 3 ZZ -0.013850 0.000000 0.006841 0.016405 -0.009805
|
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43 C 3 XY 0.000000 0.016285 0.000000 0.000000 0.000000
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44 C 3 XZ 0.000000 -0.009402 0.000000 0.000000 0.000000
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45 C 3 YZ 0.000675 0.000000 0.015544 0.001117 -0.036374
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46 N 4 S 0.002860 0.000000 0.066496 0.039867 -0.066404
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47 N 4 S 0.012858 0.000000 -0.069218 -0.041499 0.038291
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48 N 4 S -0.043173 0.000000 -2.135678 -1.280444 1.855160
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49 N 4 X 0.000000 -0.286221 0.000000 0.000000 0.000000
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50 N 4 Y -0.004337 0.000000 -0.001199 -0.034871 0.084921
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51 N 4 Z -0.029586 0.000000 0.035476 -0.037884 -0.049029
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52 N 4 X 0.000000 -0.540706 0.000000 0.000000 0.000000
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53 N 4 Y -0.075608 0.000000 -0.369232 -0.177345 0.780182
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54 N 4 Z -0.051261 0.000000 0.168335 0.177183 -0.450438
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55 N 4 XX 0.001725 0.000000 0.011360 0.006811 -0.049644
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56 N 4 YY 0.001870 0.000000 -0.018054 0.016616 0.018773
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57 N 4 ZZ -0.003595 0.000000 0.006694 -0.023426 0.030871
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58 N 4 XY 0.000000 -0.000416 0.000000 0.000000 0.000000
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59 N 4 XZ 0.000000 0.000240 0.000000 0.000000 0.000000
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60 N 4 YZ -0.002262 0.000000 -0.007523 0.013783 0.012098
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61 N 5 S -0.007748 0.000000 -0.067774 0.037653 -0.066404
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62 N 5 S -0.034829 0.000000 0.070548 -0.039195 0.038291
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63 N 5 S 0.116940 0.000000 2.176736 -1.209330 1.855160
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64 N 5 X 0.000000 -0.286221 0.000000 0.000000 0.000000
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65 N 5 Y 0.028120 0.000000 -0.002348 0.034813 -0.084921
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66 N 5 Z 0.011087 0.000000 -0.034208 -0.039033 -0.049029
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67 N 5 X 0.000000 -0.540706 0.000000 0.000000 0.000000
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68 N 5 Y -0.086880 0.000000 -0.374879 0.165075 -0.780182
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69 N 5 Z -0.065387 0.000000 -0.174085 0.171536 -0.450438
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70 N 5 XX -0.004673 0.000000 -0.011578 0.006433 -0.049644
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71 N 5 YY -0.001619 0.000000 0.017496 0.017202 0.018773
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72 N 5 ZZ 0.006292 0.000000 -0.005918 -0.023634 0.030871
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73 N 5 XY 0.000000 0.000416 0.000000 0.000000 0.000000
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74 N 5 XZ 0.000000 0.000240 0.000000 0.000000 0.000000
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75 N 5 YZ -0.008425 0.000000 -0.007064 -0.014023 -0.012098
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76 N 6 S 0.004887 0.000000 0.001278 -0.077520 -0.066404
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77 N 6 S 0.021971 0.000000 -0.001331 0.080694 0.038291
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78 N 6 S -0.073768 0.000000 -0.041058 2.489773 1.855160
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79 N 6 X 0.000000 -0.286221 0.000000 0.000000 0.000000
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80 N 6 Y -0.023332 0.000000 0.058575 0.000966 -0.000000
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81 N 6 Z 0.018859 0.000000 -0.000361 0.021889 0.098058
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82 N 6 X 0.000000 -0.540706 0.000000 0.000000 0.000000
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83 N 6 Y -0.069010 0.000000 -0.075511 -0.001245 0.000000
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84 N 6 Z -0.068087 0.000000 -0.007765 0.470903 0.900876
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85 N 6 XX 0.002948 0.000000 0.000218 -0.013243 -0.049644
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86 N 6 YY -0.006707 0.000000 -0.000099 0.005987 0.036920
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87 N 6 ZZ 0.003760 0.000000 -0.000120 0.007257 0.012724
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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 -0.000481 0.000000 0.000000 0.000000
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90 N 6 YZ 0.001344 0.000000 -0.031375 -0.000517 0.000000
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91 H 7 S -0.004767 0.000000 0.053653 0.032167 0.109555
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92 H 7 S -0.760421 0.000000 -0.339718 -0.203678 -0.017918
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93 H 7 X 0.000000 0.018226 0.000000 0.000000 0.000000
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94 H 7 Y 0.009551 0.000000 -0.004021 0.009053 0.005389
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95 H 7 Z -0.001694 0.000000 -0.009354 0.014248 -0.003112
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96 H 8 S 0.012913 0.000000 -0.054684 0.030381 0.109555
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97 H 8 S 2.059731 0.000000 0.346249 -0.192366 -0.017918
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98 H 8 X 0.000000 0.018226 0.000000 0.000000 0.000000
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99 H 8 Y 0.021125 0.000000 -0.003721 -0.009181 -0.005389
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100 H 8 Z 0.012810 0.000000 0.008879 0.014548 -0.003112
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101 H 9 S -0.008145 0.000000 0.001031 -0.062548 0.109555
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102 H 9 S -1.299310 0.000000 -0.006531 0.396044 -0.017918
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103 H 9 X 0.000000 0.018226 0.000000 0.000000 0.000000
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104 H 9 Y 0.002778 0.000000 -0.019662 -0.000324 0.000000
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105 H 9 Z 0.015581 0.000000 0.000023 -0.001393 0.006223
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31 32 33 34 35
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0.4529 0.5388 0.5388 0.6383 0.6942
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A A A A A
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3 C 1 S 0.000000 2.300947 -1.319090 0.000000 0.903926
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4 C 1 X 0.000000 0.000000 0.000000 -0.594219 0.000000
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5 C 1 Y 0.038858 0.193164 0.035854 0.000000 -0.290755
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6 C 1 Z -0.067304 -0.034548 -0.234098 0.000000 0.090170
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7 C 1 X 0.000000 0.000000 0.000000 0.600699 0.000000
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8 C 1 Y -1.192114 1.291940 0.052688 0.000000 0.793270
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9 C 1 Z 2.064803 -0.044617 -1.348517 0.000000 -0.120786
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10 C 1 XX 0.000000 0.024102 -0.013817 0.000000 0.095457
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11 C 1 YY -0.017013 0.008344 0.000441 0.000000 -0.052393
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12 C 1 ZZ 0.017013 -0.032446 0.013377 0.000000 -0.043064
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13 C 1 XY 0.000000 0.000000 0.000000 0.006456 0.000000
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14 C 1 XZ 0.000000 0.000000 0.000000 0.003727 0.000000
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15 C 1 YZ 0.011342 0.034779 -0.023421 0.000000 -0.161862
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17 C 2 S 0.000000 -0.000148 0.048357 0.000000 -0.000564
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18 C 2 S 0.000000 -0.008108 2.652224 0.000000 0.003488
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19 C 2 X 0.000000 0.000000 0.000000 -0.594219 0.000000
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20 C 2 Y -0.077716 0.254350 0.000778 0.000000 -0.444366
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21 C 2 Z -0.000000 0.000529 -0.172912 0.000000 0.000798
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22 C 2 X 0.000000 0.000000 0.000000 0.600699 0.000000
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23 C 2 Y 2.384229 1.376507 0.004208 0.000000 0.996720
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24 C 2 Z -0.000000 0.003864 -1.263950 0.000000 -0.002418
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25 C 2 XX 0.000000 -0.000085 0.027782 0.000000 0.000368
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26 C 2 YY -0.000000 0.000170 -0.055711 0.000000 0.000293
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27 C 2 ZZ 0.000000 -0.000085 0.027929 0.000000 -0.000662
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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 -0.007455 0.000000
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30 C 2 YZ -0.022684 -0.006043 -0.000018 0.000000 -0.151657
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31 C 3 S 0.000000 0.058235 0.033860 0.000000 0.115319
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32 C 3 S -0.000000 -0.041805 -0.024307 0.000000 0.146635
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33 C 3 S -0.000000 -2.292839 -1.333133 0.000000 -0.907414
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34 C 3 X 0.000000 0.000000 0.000000 -0.594219 0.000000
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35 C 3 Y 0.038858 0.193379 -0.034673 0.000000 -0.290162
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36 C 3 Z 0.067304 0.035979 -0.233883 0.000000 -0.087548
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37 C 3 X 0.000000 0.000000 0.000000 0.600699 0.000000
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38 C 3 Y -1.192114 1.292238 -0.044789 0.000000 0.792485
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39 C 3 Z -2.064803 0.052861 -1.348219 0.000000 0.114591
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40 C 3 XX -0.000000 -0.024017 -0.013965 0.000000 -0.095826
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41 C 3 YY 0.017013 -0.008346 0.000390 0.000000 0.053473
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42 C 3 ZZ -0.017013 0.032364 0.013575 0.000000 0.042352
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43 C 3 XY 0.000000 0.000000 0.000000 -0.006456 0.000000
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44 C 3 XZ 0.000000 0.000000 0.000000 0.003727 0.000000
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45 C 3 YZ 0.011342 0.034635 0.023633 0.000000 -0.161902
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46 N 4 S 0.000000 -0.014899 -0.008663 0.000000 -0.026157
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47 N 4 S 0.000000 -0.009373 -0.005450 0.000000 -0.110128
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48 N 4 S -0.000000 0.366603 0.213155 0.000000 0.332918
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49 N 4 X 0.000000 0.000000 0.000000 -0.013056 0.000000
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50 N 4 Y 0.053467 -0.030728 -0.223274 0.000000 -0.086560
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51 N 4 Z 0.092608 0.223869 -0.225611 0.000000 0.093215
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52 N 4 X 0.000000 0.000000 0.000000 -0.170357 0.000000
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53 N 4 Y 0.658473 0.106189 -0.802234 0.000000 0.049050
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54 N 4 Z 1.140509 0.805701 -1.027988 0.000000 0.205864
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55 N 4 XX -0.000000 0.015060 0.008756 0.000000 -0.027155
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56 N 4 YY 0.041492 -0.005778 0.008483 0.000000 0.011701
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57 N 4 ZZ -0.041492 -0.009282 -0.017239 0.000000 0.015454
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58 N 4 XY 0.000000 0.000000 0.000000 -0.031748 0.000000
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59 N 4 XZ 0.000000 0.000000 0.000000 0.018330 0.000000
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60 N 4 YZ 0.027661 -0.017226 -0.002121 0.000000 0.073977
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61 N 5 S -0.000000 0.014952 -0.008572 0.000000 0.026056
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62 N 5 S -0.000000 0.009406 -0.005393 0.000000 0.109704
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63 N 5 S 0.000000 -0.367900 0.210910 0.000000 -0.331639
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64 N 5 X 0.000000 0.000000 0.000000 -0.013056 0.000000
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65 N 5 Y 0.053467 -0.032092 0.223081 0.000000 -0.085938
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66 N 5 Z -0.092608 -0.222486 -0.226975 0.000000 -0.093358
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67 N 5 X 0.000000 0.000000 0.000000 -0.170357 0.000000
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68 N 5 Y 0.658473 0.101282 0.802868 0.000000 0.050430
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69 N 5 Z -1.140509 -0.799401 -1.032895 0.000000 -0.207789
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70 N 5 XX 0.000000 -0.015113 0.008664 0.000000 0.027050
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71 N 5 YY -0.041492 0.005726 0.008518 0.000000 -0.012063
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72 N 5 ZZ 0.041492 0.009387 -0.017182 0.000000 -0.014987
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73 N 5 XY 0.000000 0.000000 0.000000 0.031748 0.000000
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74 N 5 XZ 0.000000 0.000000 0.000000 0.018330 0.000000
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75 N 5 YZ 0.027661 -0.017239 0.002015 0.000000 0.073964
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76 N 6 S -0.000000 -0.000053 0.017235 0.000000 0.000101
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77 N 6 S 0.000000 -0.000033 0.010842 0.000000 0.000423
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78 N 6 S 0.000000 0.001296 -0.424066 0.000000 -0.001280
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79 N 6 X 0.000000 0.000000 0.000000 -0.013056 0.000000
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80 N 6 Y -0.106934 0.355145 0.001086 0.000000 0.075328
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81 N 6 Z 0.000000 -0.000490 0.160262 0.000000 0.000467
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82 N 6 X 0.000000 0.000000 0.000000 -0.170357 0.000000
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83 N 6 Y -1.316946 1.493795 0.004566 0.000000 0.407974
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84 N 6 Z 0.000000 -0.001099 0.359618 0.000000 0.000232
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85 N 6 XX -0.000000 0.000053 -0.017420 0.000000 0.000104
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86 N 6 YY 0.000000 -0.000075 0.024668 0.000000 -0.000269
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87 N 6 ZZ 0.000000 0.000022 -0.007247 0.000000 0.000165
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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 -0.036659 0.000000
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90 N 6 YZ -0.055322 -0.013650 -0.000042 0.000000 0.070632
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91 H 7 S 0.000000 -0.031007 -0.018028 0.000000 0.531222
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92 H 7 S -0.000000 -0.222129 -0.129153 0.000000 -0.637296
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93 H 7 X 0.000000 0.000000 0.000000 -0.042414 0.000000
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94 H 7 Y 0.005456 -0.006628 -0.017173 0.000000 0.101039
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95 H 7 Z 0.009449 0.017193 -0.013074 0.000000 -0.070314
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96 H 8 S -0.000000 0.031116 -0.017838 0.000000 -0.529180
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97 H 8 S 0.000000 0.222914 -0.127792 0.000000 0.634846
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98 H 8 X 0.000000 0.000000 0.000000 -0.042414 0.000000
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99 H 8 Y 0.005456 -0.006732 0.017132 0.000000 0.100570
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100 H 8 Z -0.009449 -0.017112 -0.013178 0.000000 0.070183
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101 H 9 S -0.000000 -0.000110 0.035867 0.000000 -0.002042
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102 H 9 S 0.000000 -0.000785 0.256945 0.000000 0.002450
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103 H 9 X 0.000000 0.000000 0.000000 -0.042414 0.000000
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104 H 9 Y -0.010911 0.023029 0.000070 0.000000 -0.020870
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105 H 9 Z 0.000000 -0.000051 0.016583 0.000000 -0.000471
|
|
|
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36 37 38 39 40
|
|
0.6942 0.7016 0.7141 0.7141 0.7549
|
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A A A A A
|
|
1 C 1 S 0.066835 0.088459 0.000000 0.000000 0.214751
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2 C 1 S 0.084985 0.289576 0.000000 0.000000 0.467321
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3 C 1 S -0.525910 -0.493371 0.000000 0.000000 -0.847567
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4 C 1 X 0.000000 0.000000 0.434663 0.689303 0.000000
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5 C 1 Y -0.087890 -0.009880 0.000000 0.000000 0.250196
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6 C 1 Z 0.392767 -0.005704 0.000000 0.000000 0.375623
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7 C 1 X 0.000000 0.000000 -0.568707 -0.901875 0.000000
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8 C 1 Y 0.115044 -0.154250 0.000000 0.000000 -0.634607
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9 C 1 Z -0.928380 -0.089056 0.000000 0.000000 -0.820947
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10 C 1 XX -0.055538 0.125649 0.000000 0.000000 -0.015260
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11 C 1 YY 0.162076 -0.152273 0.000000 0.000000 0.127181
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12 C 1 ZZ -0.106539 0.026625 0.000000 0.000000 -0.111922
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13 C 1 XY 0.000000 0.000000 0.040240 0.059437 0.000000
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14 C 1 XZ 0.000000 0.000000 0.018672 0.037192 0.000000
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18 C 2 S 1.045777 -0.493371 0.000000 0.000000 -0.011592
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19 C 2 X 0.000000 0.000000 0.379623 -0.721081 0.000000
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20 C 2 Y 0.001482 -0.000000 0.000000 0.000000 -0.392405
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21 C 2 Z 0.239156 0.011408 0.000000 0.000000 -0.005532
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22 C 2 X 0.000000 0.000000 -0.496693 0.943453 0.000000
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23 C 2 Y -0.003324 0.000000 0.000000 0.000000 0.771593
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24 C 2 Z -0.724930 0.178112 0.000000 0.000000 0.013131
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25 C 2 XX 0.110437 0.125649 0.000000 0.000000 -0.000209
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27 C 2 ZZ -0.198365 -0.241722 0.000000 0.000000 0.000597
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28 C 2 XY 0.000000 0.000000 0.004131 0.002175 0.000000
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29 C 2 XZ 0.000000 0.000000 -0.038590 0.073300 0.000000
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31 C 3 S 0.066068 0.088459 0.000000 0.000000 -0.217688
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32 C 3 S 0.084009 0.289576 0.000000 0.000000 -0.473713
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33 C 3 S -0.519868 -0.493371 0.000000 0.000000 0.859159
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34 C 3 X 0.000000 0.000000 -0.814286 0.031778 0.000000
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35 C 3 Y 0.089827 0.009880 0.000000 0.000000 0.258986
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36 C 3 Z 0.393360 -0.005704 0.000000 0.000000 -0.371464
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37 C 3 X 0.000000 0.000000 1.065401 -0.041577 0.000000
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38 C 3 Y -0.120333 0.154250 0.000000 0.000000 -0.653840
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39 C 3 Z -0.929165 -0.089056 0.000000 0.000000 0.813897
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40 C 3 XX -0.054900 0.125649 0.000000 0.000000 0.015468
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41 C 3 YY 0.161723 -0.152273 0.000000 0.000000 -0.123476
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42 C 3 ZZ -0.106824 0.026625 0.000000 0.000000 0.108007
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43 C 3 XY 0.000000 0.000000 0.071776 -0.000465 0.000000
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44 C 3 XZ 0.000000 0.000000 -0.041230 0.005655 0.000000
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45 C 3 YZ -0.005364 0.178898 0.000000 0.000000 -0.028504
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46 N 4 S -0.014986 -0.005937 0.000000 0.000000 -0.028054
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47 N 4 S -0.063094 -0.040016 0.000000 0.000000 -0.092636
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48 N 4 S 0.190733 0.152484 0.000000 0.000000 1.099244
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49 N 4 X 0.000000 0.000000 0.056419 -0.002202 0.000000
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50 N 4 Y -0.092999 0.073547 0.000000 0.000000 -0.258356
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51 N 4 Z -0.021780 -0.042462 0.000000 0.000000 0.091014
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52 N 4 X 0.000000 0.000000 0.111407 -0.004348 0.000000
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53 N 4 Y -0.206992 0.157910 0.000000 0.000000 0.308734
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54 N 4 Z -0.289253 -0.091169 0.000000 0.000000 -0.077850
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55 N 4 XX -0.015557 -0.003023 0.000000 0.000000 -0.095543
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56 N 4 YY -0.054349 -0.012755 0.000000 0.000000 0.010515
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57 N 4 ZZ 0.069906 0.015778 0.000000 0.000000 0.085028
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58 N 4 XY 0.000000 0.000000 0.035385 -0.030274 0.000000
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59 N 4 XZ 0.000000 0.000000 -0.023030 -0.049145 0.000000
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60 N 4 YZ 0.001680 0.028532 0.000000 0.000000 0.036828
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61 N 5 S -0.015160 -0.005937 0.000000 0.000000 0.027675
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62 N 5 S -0.063827 -0.040016 0.000000 0.000000 0.091386
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63 N 5 S 0.192949 0.152484 0.000000 0.000000 -1.084412
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64 N 5 X 0.000000 0.000000 -0.030116 -0.047760 0.000000
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65 N 5 Y 0.093574 -0.073547 0.000000 0.000000 -0.256257
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66 N 5 Z -0.021157 -0.042462 0.000000 0.000000 -0.087383
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67 N 5 X 0.000000 0.000000 -0.059468 -0.094307 0.000000
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68 N 5 Y 0.206661 -0.157910 0.000000 0.000000 0.306964
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69 N 5 Z -0.287873 -0.091169 0.000000 0.000000 0.072651
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70 N 5 XX -0.015738 -0.003023 0.000000 0.000000 0.094254
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71 N 5 YY -0.054270 -0.012755 0.000000 0.000000 -0.009595
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72 N 5 ZZ 0.070008 0.015778 0.000000 0.000000 -0.084659
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73 N 5 XY 0.000000 0.000000 -0.004931 0.046307 0.000000
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74 N 5 XZ 0.000000 0.000000 0.053551 -0.008828 0.000000
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75 N 5 YZ -0.002174 -0.028532 0.000000 0.000000 0.035812
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76 N 6 S 0.030145 -0.005937 0.000000 0.000000 0.000379
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77 N 6 S 0.126920 -0.040016 0.000000 0.000000 0.001250
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78 N 6 S -0.383682 0.152484 0.000000 0.000000 -0.014832
|
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79 N 6 X 0.000000 0.000000 -0.026303 0.049962 0.000000
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80 N 6 Y -0.000251 0.000000 0.000000 0.000000 -0.102811
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81 N 6 Z 0.140108 0.084924 0.000000 0.000000 0.003633
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82 N 6 X 0.000000 0.000000 -0.051938 0.098655 0.000000
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83 N 6 Y -0.001361 0.000000 0.000000 0.000000 0.177511
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84 N 6 Z 0.069671 0.182339 0.000000 0.000000 -0.004133
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85 N 6 XX 0.031295 -0.003023 0.000000 0.000000 0.001289
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86 N 6 YY -0.080671 0.030044 0.000000 0.000000 -0.001269
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87 N 6 ZZ 0.049376 -0.027021 0.000000 0.000000 -0.000021
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88 N 6 XY 0.000000 0.000000 -0.051093 -0.026899 0.000000
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89 N 6 XZ 0.000000 0.000000 -0.019655 0.037334 0.000000
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90 N 6 YZ -0.000236 0.000000 0.000000 0.000000 -0.038468
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91 H 7 S 0.304343 -0.495670 0.000000 0.000000 -0.209673
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92 H 7 S -0.365114 0.560072 0.000000 0.000000 0.442189
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93 H 7 X 0.000000 0.000000 -0.002436 0.000095 0.000000
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94 H 7 Y 0.069913 -0.122571 0.000000 0.000000 -0.070840
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95 H 7 Z -0.019454 0.070767 0.000000 0.000000 0.009913
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96 H 8 S 0.307880 -0.495670 0.000000 0.000000 0.206844
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97 H 8 S -0.369357 0.560072 0.000000 0.000000 -0.436223
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98 H 8 X 0.000000 0.000000 0.001300 0.002062 0.000000
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99 H 8 Y -0.070585 0.122571 0.000000 0.000000 -0.070623
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100 H 8 Z -0.019922 0.070767 0.000000 0.000000 -0.008499
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101 H 9 S -0.612224 -0.495670 0.000000 0.000000 0.002829
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102 H 9 S 0.734471 0.560071 0.000000 0.000000 -0.005966
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103 H 9 X 0.000000 0.000000 0.001136 -0.002157 0.000000
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104 H 9 Y 0.000070 -0.000000 0.000000 0.000000 -0.054787
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105 H 9 Z -0.141363 -0.141533 0.000000 0.000000 0.000895
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|
|
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41 42 43 44 45
|
|
0.7549 0.9153 0.9153 0.9175 0.9464
|
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A A A A A
|
|
1 C 1 S 0.127378 0.189706 0.341592 0.160181 -0.000000
|
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2 C 1 S 0.277188 0.428552 0.771668 0.486222 -0.000000
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3 C 1 S -0.502729 -0.823043 -1.482003 -0.562312 -0.000000
|
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4 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
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5 C 1 Y 0.376538 -0.250586 -0.366669 0.337508 -0.298444
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6 C 1 Z -0.172345 -0.061803 -0.257721 0.194860 0.516920
|
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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 -0.825001 0.974794 1.772048 -0.426340 -0.086630
|
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9 C 1 Z 0.290037 0.579262 1.013949 -0.246147 0.150048
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10 C 1 XX -0.009051 -0.021895 -0.039425 0.028604 0.000000
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11 C 1 YY -0.156006 -0.062141 -0.017814 0.069474 0.069162
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12 C 1 ZZ 0.165057 0.084036 0.057239 -0.098078 -0.069162
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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 0.135492 -0.039692 -0.134191 0.167552 -0.046108
|
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16 C 2 S -0.249669 -0.390681 -0.006506 0.160181 0.000000
|
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17 C 2 S -0.543306 -0.882560 -0.014697 0.486222 0.000000
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18 C 2 S 0.985379 1.694974 0.028225 -0.562312 0.000000
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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 -0.004616 -0.001367 0.082083 -0.000000 0.596887
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21 C 2 Z 0.470256 -0.510556 -0.008502 -0.389720 -0.000000
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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 0.009077 -0.000272 0.016307 -0.000000 0.173260
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24 C 2 Z -1.116162 2.335002 0.038883 0.492295 -0.000000
|
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25 C 2 XX 0.017741 0.045091 0.000751 0.028604 0.000000
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26 C 2 YY 0.032984 -0.159111 -0.002650 -0.181854 0.000000
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27 C 2 ZZ -0.050724 0.114020 0.001899 0.153250 0.000000
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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 -0.003122 0.001014 -0.060893 0.000000 0.092216
|
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31 C 3 S 0.122291 0.200974 -0.335087 0.160181 0.000000
|
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32 C 3 S 0.266118 0.454008 -0.756971 0.486222 0.000000
|
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33 C 3 S -0.482650 -0.871931 1.453778 -0.562312 0.000000
|
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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 -0.370548 0.262655 -0.358123 -0.337508 -0.298444
|
|
36 C 3 Z -0.181134 -0.070350 0.255520 0.194860 -0.516920
|
|
37 C 3 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
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38 C 3 Y 0.809843 -1.033255 1.738609 0.426340 -0.086630
|
|
39 C 3 Z 0.309271 0.612700 -0.994100 -0.246147 -0.150048
|
|
40 C 3 XX -0.008690 -0.023196 0.038674 0.028604 -0.000000
|
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41 C 3 YY -0.158955 -0.062699 0.015735 0.069474 -0.069162
|
|
42 C 3 ZZ 0.167644 0.085895 -0.054410 -0.098078 0.069162
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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 -0.136201 0.044138 -0.132795 -0.167552 -0.046108
|
|
46 N 4 S 0.015760 -0.022658 0.037778 -0.101600 -0.000000
|
|
47 N 4 S 0.052040 -0.066502 0.110880 -0.303569 -0.000000
|
|
48 N 4 S -0.617522 0.135381 -0.225723 0.754515 0.000000
|
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49 N 4 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
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50 N 4 Y 0.086171 -0.011793 -0.090642 -0.308475 0.165882
|
|
51 N 4 Z -0.153260 -0.105555 -0.015060 0.178098 0.287317
|
|
52 N 4 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
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53 N 4 Y -0.071629 0.051080 0.030850 0.213150 0.256461
|
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54 N 4 Z 0.220071 0.088690 0.053071 -0.123062 0.444203
|
|
55 N 4 XX 0.053673 0.001229 -0.002049 -0.110580 -0.000000
|
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56 N 4 YY -0.039001 0.001495 -0.009776 0.050332 -0.066907
|
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57 N 4 ZZ -0.014672 -0.002724 0.011825 0.060248 0.066907
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58 N 4 XY 0.000000 0.000000 0.000000 0.000000 0.000000
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59 N 4 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
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60 N 4 YZ -0.042752 -0.012786 0.016463 0.009916 -0.044605
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61 N 5 S 0.016415 -0.021387 -0.038511 -0.101600 0.000000
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62 N 5 S 0.054205 -0.062774 -0.113033 -0.303569 0.000000
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63 N 5 S -0.643212 0.127791 0.230105 0.754515 -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 -0.092225 0.014804 -0.090199 0.308475 0.165882
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66 N 5 Z -0.155359 -0.105998 0.011537 0.178098 -0.287317
|
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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 0.078873 -0.052079 0.029132 -0.213150 0.256461
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69 N 5 Z 0.221842 0.090408 -0.050088 -0.123062 -0.444203
|
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70 N 5 XX 0.055906 0.001160 0.002089 -0.110580 0.000000
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71 N 5 YY -0.039238 0.001169 0.009820 0.050332 0.066907
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72 N 5 ZZ -0.016668 -0.002329 -0.011909 0.060248 -0.066907
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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 0.043606 0.012231 0.016880 -0.009916 -0.044605
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76 N 6 S -0.032175 0.044045 0.000733 -0.101600 0.000000
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77 N 6 S -0.106245 0.129276 0.002153 -0.303569 0.000000
|
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78 N 6 S 1.260734 -0.263172 -0.004382 0.754515 -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 -0.001210 0.001889 -0.113455 0.000000 -0.331765
|
|
81 N 6 Z -0.308805 -0.082743 -0.001378 -0.356196 0.000000
|
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82 N 6 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
83 N 6 Y 0.002088 -0.001987 0.119329 -0.000000 -0.512922
|
|
84 N 6 Z 0.351295 0.000211 0.000004 0.246124 0.000000
|
|
85 N 6 XX -0.109579 -0.002389 -0.000040 -0.110580 0.000000
|
|
86 N 6 YY 0.107833 0.021886 0.000364 0.065206 -0.000000
|
|
87 N 6 ZZ 0.001746 -0.019497 -0.000325 0.045373 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 -0.000453 0.000083 -0.004994 0.000000 0.089209
|
|
91 H 7 S 0.117788 0.174953 -0.291701 -0.056088 0.000000
|
|
92 H 7 S -0.248409 0.991998 -1.653967 -0.149912 0.000000
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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 0.008374 -0.084225 0.141839 0.048420 -0.040260
|
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95 H 7 Z -0.059993 0.050064 -0.081029 -0.027955 -0.069732
|
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96 H 8 S 0.122688 0.165144 0.297364 -0.056088 -0.000000
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97 H 8 S -0.258743 0.936378 1.686078 -0.149912 -0.000000
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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 -0.010038 0.079455 0.144564 -0.048420 -0.040260
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100 H 8 Z -0.060210 0.047338 0.082651 -0.027955 0.069732
|
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101 H 9 S -0.240476 -0.340097 -0.005663 -0.056088 0.000000
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102 H 9 S 0.507152 -1.928376 -0.032112 -0.149912 0.000000
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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 -0.000645 -0.000024 0.001450 -0.000000 0.080519
|
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105 H 9 Z -0.076047 0.190452 0.003171 0.055911 0.000000
|
|
|
|
46 47 48 49 50
|
|
0.9702 1.0445 1.0445 1.0583 1.0751
|
|
A A A A A
|
|
1 C 1 S -0.130386 0.149530 -0.279379 -0.336944 0.000000
|
|
2 C 1 S -0.286629 0.349244 -0.652521 -0.717663 0.000000
|
|
3 C 1 S 1.744588 -0.957067 1.788166 0.913036 0.000000
|
|
4 C 1 X 0.000000 0.000000 0.000000 0.000000 0.042309
|
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5 C 1 Y 0.326384 0.160064 0.005932 0.159544 0.000000
|
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6 C 1 Z 0.188438 -0.200626 -0.153416 0.092113 0.000000
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7 C 1 X 0.000000 0.000000 0.000000 0.000000 -0.214603
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8 C 1 Y -0.550249 -0.067215 0.110955 -0.952057 0.000000
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9 C 1 Z -0.317686 -0.024752 0.071582 -0.549670 0.000000
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10 C 1 XX -0.120067 -0.004305 0.008043 0.137330 0.000000
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11 C 1 YY 0.113830 0.188604 -0.019592 -0.106803 0.000000
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12 C 1 ZZ 0.006237 -0.184299 0.011548 -0.030527 0.000000
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13 C 1 XY 0.000000 0.000000 0.000000 0.000000 -0.091545
|
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14 C 1 XZ 0.000000 0.000000 0.000000 0.000000 0.112681
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15 C 1 YZ 0.107592 0.003688 -0.228752 -0.076276 0.000000
|
|
16 C 2 S -0.130386 -0.316715 0.010193 -0.336944 0.000000
|
|
17 C 2 S -0.286629 -0.739722 0.023806 -0.717663 0.000000
|
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18 C 2 S 1.744588 2.027131 -0.065239 0.913036 0.000000
|
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19 C 2 X 0.000000 0.000000 0.000000 0.000000 -0.091317
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20 C 2 Y -0.000000 0.009259 0.287693 0.000000 0.000000
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21 C 2 Z -0.376875 0.081135 -0.002611 -0.184226 0.000000
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22 C 2 X 0.000000 0.000000 0.000000 0.000000 0.463180
|
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23 C 2 Y 0.000000 -0.000444 -0.013799 -0.000000 0.000000
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24 C 2 Z 0.635373 -0.149505 0.004811 1.099340 0.000000
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25 C 2 XX -0.120067 0.009118 -0.000293 0.137330 0.000000
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26 C 2 YY -0.047559 0.198757 -0.006397 0.007611 0.000000
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27 C 2 ZZ 0.167626 -0.207875 0.006690 -0.144941 0.000000
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28 C 2 XY 0.000000 0.000000 0.000000 0.000000 -0.006843
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29 C 2 XZ 0.000000 0.000000 0.000000 0.000000 -0.049512
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30 C 2 YZ 0.000000 -0.006735 -0.209278 -0.000000 0.000000
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31 C 3 S -0.130386 0.167185 0.269187 -0.336944 0.000000
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32 C 3 S -0.286629 0.390478 0.628714 -0.717663 0.000000
|
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33 C 3 S 1.744588 -1.070064 -1.722927 0.913036 0.000000
|
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34 C 3 X 0.000000 0.000000 0.000000 0.000000 0.049007
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35 C 3 Y -0.326384 -0.159351 0.016212 -0.159544 0.000000
|
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36 C 3 Z 0.188438 -0.190346 0.165999 0.092113 0.000000
|
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37 C 3 X 0.000000 0.000000 0.000000 0.000000 -0.248577
|
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38 C 3 Y 0.550249 0.074210 0.106403 0.952057 0.000000
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39 C 3 Z -0.317686 -0.029303 -0.069843 -0.549670 0.000000
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40 C 3 XX -0.120067 -0.004813 -0.007750 0.137330 0.000000
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41 C 3 YY 0.113830 0.189473 0.007424 -0.106803 0.000000
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42 C 3 ZZ 0.006237 -0.184660 0.000326 -0.030527 0.000000
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43 C 3 XY 0.000000 0.000000 0.000000 0.000000 0.091269
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44 C 3 XZ 0.000000 0.000000 0.000000 0.000000 0.104939
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45 C 3 YZ -0.107592 -0.018389 -0.228041 0.076276 0.000000
|
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46 N 4 S 0.000117 0.016240 0.026149 0.024369 0.000000
|
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47 N 4 S -0.056246 0.078143 0.125819 0.107473 0.000000
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48 N 4 S -0.495743 -0.124448 -0.200377 0.291149 0.000000
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49 N 4 X 0.000000 0.000000 0.000000 0.000000 0.432705
|
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50 N 4 Y 0.318467 -0.036019 -0.351869 -0.243019 0.000000
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51 N 4 Z -0.183867 0.324971 0.014237 0.140307 0.000000
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52 N 4 X 0.000000 0.000000 0.000000 0.000000 -0.618799
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53 N 4 Y -0.460605 -0.043784 0.961166 0.726616 0.000000
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54 N 4 Z 0.265930 -1.042548 0.108269 -0.419512 0.000000
|
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55 N 4 XX -0.003742 0.052572 0.084647 0.053676 0.000000
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56 N 4 YY 0.003386 -0.073940 -0.024968 -0.025225 0.000000
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57 N 4 ZZ 0.000356 0.021368 -0.059679 -0.028451 0.000000
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58 N 4 XY 0.000000 0.000000 0.000000 0.000000 0.026219
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59 N 4 XZ 0.000000 0.000000 0.000000 0.000000 -0.008847
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60 N 4 YZ -0.003030 -0.017140 0.035126 -0.003225 0.000000
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61 N 5 S 0.000117 0.014525 -0.027139 0.024369 0.000000
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62 N 5 S -0.056246 0.069891 -0.130583 0.107473 0.000000
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63 N 5 S -0.495743 -0.111307 0.207964 0.291149 0.000000
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64 N 5 X 0.000000 0.000000 0.000000 0.000000 0.373564
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65 N 5 Y -0.318467 0.013320 -0.353457 0.243019 0.000000
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66 N 5 Z -0.183867 0.323383 -0.035103 0.140307 0.000000
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67 N 5 X 0.000000 0.000000 0.000000 0.000000 -0.534223
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68 N 5 Y 0.460605 0.105495 0.956362 -0.726616 0.000000
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69 N 5 Z 0.265930 -1.047352 -0.041010 -0.419512 0.000000
|
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70 N 5 XX -0.003742 0.047021 -0.087852 0.053676 0.000000
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71 N 5 YY 0.003386 -0.072181 0.029670 -0.025225 0.000000
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72 N 5 ZZ 0.000356 0.025161 0.058182 -0.028451 0.000000
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73 N 5 XY 0.000000 0.000000 0.000000 0.000000 -0.023144
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74 N 5 XZ 0.000000 0.000000 0.000000 0.000000 -0.006756
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75 N 5 YZ 0.003030 0.019363 0.033951 0.003225 0.000000
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76 N 6 S 0.000117 -0.030766 0.000990 0.024369 0.000000
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77 N 6 S -0.056246 -0.148033 0.004764 0.107473 0.000000
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78 N 6 S -0.495743 0.235756 -0.007587 0.291149 0.000000
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79 N 6 X 0.000000 0.000000 0.000000 0.000000 -0.806269
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80 N 6 Y 0.000000 -0.009975 -0.309934 -0.000000 0.000000
|
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81 N 6 Z 0.367734 0.366906 -0.011808 -0.280614 0.000000
|
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82 N 6 X 0.000000 0.000000 0.000000 0.000000 1.153022
|
|
83 N 6 Y 0.000000 0.035016 1.088043 -0.000000 0.000000
|
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84 N 6 Z -0.531861 -0.915671 0.029469 0.839024 0.000000
|
|
85 N 6 XX -0.003742 -0.099593 0.003205 0.053676 0.000000
|
|
86 N 6 YY -0.001159 0.029011 -0.000934 -0.030064 0.000000
|
|
87 N 6 ZZ 0.004901 0.070582 -0.002272 -0.023613 0.000000
|
|
88 N 6 XY 0.000000 0.000000 0.000000 0.000000 -0.000273
|
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89 N 6 XZ 0.000000 0.000000 0.000000 0.000000 -0.050551
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90 N 6 YZ -0.000000 0.002129 0.066150 0.000000 0.000000
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91 H 7 S -0.184231 -0.062771 -0.101069 -0.110096 0.000000
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92 H 7 S -0.928078 0.141262 0.227449 -0.781999 0.000000
|
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93 H 7 X 0.000000 0.000000 0.000000 0.000000 -0.025163
|
|
94 H 7 Y 0.125175 -0.016605 -0.045609 0.064110 0.000000
|
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95 H 7 Z -0.072270 0.029121 0.014200 -0.037014 0.000000
|
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96 H 8 S -0.184231 -0.056143 0.104896 -0.110096 0.000000
|
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97 H 8 S -0.928078 0.126345 -0.236061 -0.781999 0.000000
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98 H 8 X 0.000000 0.000000 0.000000 0.000000 -0.021724
|
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99 H 8 Y -0.125175 0.013638 -0.046582 -0.064110 0.000000
|
|
100 H 8 Z -0.072270 0.028148 -0.016043 -0.037014 0.000000
|
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101 H 9 S -0.184231 0.118914 -0.003827 -0.110096 0.000000
|
|
102 H 9 S -0.928078 -0.267608 0.008612 -0.781999 0.000000
|
|
103 H 9 X 0.000000 0.000000 0.000000 0.000000 0.046886
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|
104 H 9 Y -0.000000 -0.000641 -0.019904 0.000000 0.000000
|
|
105 H 9 Z 0.144539 0.054826 -0.001764 0.074028 0.000000
|
|
|
|
51 52 53 54 55
|
|
1.0751 1.1035 1.1666 1.1666 1.2073
|
|
A A A A A
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1 C 1 S 0.000000 0.000000 0.132736 -0.232166 0.000000
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2 C 1 S 0.000000 0.000000 0.292004 -0.510738 0.000000
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3 C 1 S 0.000000 0.000000 -2.302846 4.027859 0.000000
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4 C 1 X -0.081016 -0.039497 0.000000 0.000000 0.046861
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5 C 1 Y 0.000000 0.000000 -0.140795 -0.202394 0.000000
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6 C 1 Z 0.000000 0.000000 0.365162 0.138397 0.000000
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7 C 1 X 0.410933 -0.105588 0.000000 0.000000 -0.643342
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8 C 1 Y 0.000000 0.000000 -0.584345 2.654244 0.000000
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9 C 1 Z 0.000000 0.000000 -1.961527 0.603851 0.000000
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10 C 1 XX 0.000000 0.000000 0.118341 -0.206987 0.000000
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11 C 1 YY 0.000000 0.000000 -0.069399 0.034882 0.000000
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12 C 1 ZZ 0.000000 0.000000 -0.048942 0.172105 0.000000
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13 C 1 XY 0.000609 -0.385549 0.000000 0.000000 -0.092627
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14 C 1 XZ 0.086799 -0.222597 0.000000 0.000000 -0.053478
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15 C 1 YZ 0.000000 0.000000 0.078936 -0.080397 0.000000
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16 C 2 S 0.000000 0.000000 -0.267430 0.001130 0.000000
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17 C 2 S 0.000000 0.000000 -0.588315 0.002486 0.000000
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18 C 2 S 0.000000 0.000000 4.639652 -0.019606 0.000000
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19 C 2 X 0.003867 -0.039497 0.000000 0.000000 0.046861
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20 C 2 Y 0.000000 0.000000 -0.001882 -0.445363 0.000000
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21 C 2 Z 0.000000 0.000000 0.122192 -0.000516 0.000000
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22 C 2 X -0.019615 -0.105588 0.000000 0.000000 -0.643342
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23 C 2 Y 0.000000 0.000000 0.006847 1.620202 0.000000
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24 C 2 Z 0.000000 0.000000 -2.995569 0.012659 0.000000
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25 C 2 XX 0.000000 0.000000 -0.238426 0.001008 0.000000
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26 C 2 YY 0.000000 0.000000 0.228186 -0.000964 0.000000
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27 C 2 ZZ 0.000000 0.000000 0.010240 -0.000043 0.000000
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28 C 2 XY -0.161584 0.000000 0.000000 0.000000 -0.000000
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29 C 2 XZ 0.002097 0.445194 0.000000 0.000000 0.106956
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30 C 2 YZ 0.000000 0.000000 0.000242 0.057244 0.000000
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31 C 3 S 0.000000 0.000000 0.134694 0.231036 0.000000
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32 C 3 S 0.000000 0.000000 0.296310 0.508252 0.000000
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33 C 3 S 0.000000 0.000000 -2.336806 -4.008253 0.000000
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34 C 3 X 0.077149 -0.039497 0.000000 0.000000 0.046861
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35 C 3 Y 0.000000 0.000000 0.139079 -0.203576 0.000000
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36 C 3 Z 0.000000 0.000000 0.363979 -0.141478 0.000000
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37 C 3 X -0.391318 -0.105588 0.000000 0.000000 -0.643342
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38 C 3 Y 0.000000 0.000000 0.606757 2.649210 0.000000
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39 C 3 Z 0.000000 0.000000 -1.966560 -0.587252 0.000000
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40 C 3 XX 0.000000 0.000000 0.120086 0.205980 0.000000
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41 C 3 YY 0.000000 0.000000 -0.069691 -0.034295 0.000000
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42 C 3 ZZ 0.000000 0.000000 -0.050395 -0.171685 0.000000
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43 C 3 XY -0.007133 0.385549 0.000000 0.000000 0.092627
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44 C 3 XZ -0.096015 -0.222597 0.000000 0.000000 -0.053478
|
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45 C 3 YZ 0.000000 0.000000 -0.079612 -0.079727 0.000000
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46 N 4 S 0.000000 0.000000 0.009895 0.016972 0.000000
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47 N 4 S 0.000000 0.000000 -0.025471 -0.043690 0.000000
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48 N 4 S 0.000000 0.000000 -0.428584 -0.735137 0.000000
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49 N 4 X 0.681177 0.110990 0.000000 0.000000 -0.578734
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50 N 4 Y 0.000000 0.000000 0.329418 0.115423 0.000000
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51 N 4 Z 0.000000 0.000000 0.261607 -0.330036 0.000000
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52 N 4 X -0.974132 0.172899 0.000000 0.000000 1.089797
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53 N 4 Y 0.000000 0.000000 -1.583458 -0.675433 0.000000
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54 N 4 Z 0.000000 0.000000 -1.136301 1.585406 0.000000
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55 N 4 XX 0.000000 0.000000 -0.000264 -0.000453 0.000000
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56 N 4 YY 0.000000 0.000000 -0.073254 0.055144 0.000000
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57 N 4 ZZ 0.000000 0.000000 0.073518 -0.054691 0.000000
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58 N 4 XY 0.035256 -0.096230 0.000000 0.000000 -0.044031
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59 N 4 XZ -0.024351 0.055559 0.000000 0.000000 0.025421
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60 N 4 YZ 0.000000 0.000000 -0.063002 0.012463 0.000000
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61 N 5 S 0.000000 0.000000 0.009751 -0.017055 0.000000
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62 N 5 S 0.000000 0.000000 -0.025101 0.043903 0.000000
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63 N 5 S 0.000000 0.000000 -0.422355 0.738733 0.000000
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64 N 5 X -0.715322 0.110990 0.000000 0.000000 -0.578734
|
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65 N 5 Y 0.000000 0.000000 -0.328431 0.118203 0.000000
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66 N 5 Z 0.000000 0.000000 0.264387 0.327813 0.000000
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67 N 5 X 1.022961 0.172899 0.000000 0.000000 1.089797
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68 N 5 Y 0.000000 0.000000 1.577693 -0.688791 0.000000
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69 N 5 Z 0.000000 0.000000 -1.149659 -1.575746 0.000000
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70 N 5 XX 0.000000 0.000000 -0.000260 0.000455 0.000000
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71 N 5 YY 0.000000 0.000000 -0.073717 -0.054523 0.000000
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72 N 5 ZZ 0.000000 0.000000 0.073977 0.054068 0.000000
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73 N 5 XY 0.037347 0.096230 0.000000 0.000000 0.044031
|
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74 N 5 XZ 0.025012 0.055559 0.000000 0.000000 0.025421
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75 N 5 YZ 0.000000 0.000000 0.063106 0.011930 0.000000
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76 N 6 S 0.000000 0.000000 -0.019646 0.000083 0.000000
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77 N 6 S 0.000000 0.000000 0.050572 -0.000214 0.000000
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78 N 6 S 0.000000 0.000000 0.850939 -0.003596 0.000000
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79 N 6 X 0.034145 0.110990 0.000000 0.000000 -0.578734
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80 N 6 Y 0.000000 0.000000 -0.001914 -0.452902 0.000000
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81 N 6 Z 0.000000 0.000000 -0.306717 0.001296 0.000000
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82 N 6 X -0.048829 0.172899 0.000000 0.000000 1.089797
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83 N 6 Y 0.000000 0.000000 0.008686 2.055526 0.000000
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84 N 6 Z 0.000000 0.000000 1.594658 -0.006739 0.000000
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85 N 6 XX 0.000000 0.000000 0.000524 -0.000002 0.000000
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86 N 6 YY 0.000000 0.000000 0.020702 -0.000087 0.000000
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87 N 6 ZZ 0.000000 0.000000 -0.021227 0.000090 0.000000
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88 N 6 XY -0.006448 -0.000000 0.000000 0.000000 0.000000
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89 N 6 XZ 0.002141 -0.111117 0.000000 0.000000 -0.050842
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90 N 6 YZ 0.000000 0.000000 0.000513 0.121409 0.000000
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91 H 7 S 0.000000 0.000000 -0.206555 -0.354297 0.000000
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92 H 7 S 0.000000 0.000000 -0.301519 -0.517187 0.000000
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93 H 7 X -0.039612 0.155081 0.000000 0.000000 -0.077299
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94 H 7 Y 0.000000 0.000000 -0.046569 -0.095239 0.000000
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95 H 7 Z 0.000000 0.000000 0.042322 0.045987 0.000000
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96 H 8 S 0.000000 0.000000 -0.203553 0.356030 0.000000
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97 H 8 S 0.000000 0.000000 -0.297137 0.519717 0.000000
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98 H 8 X 0.041598 0.155081 0.000000 0.000000 -0.077299
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99 H 8 Y 0.000000 0.000000 0.045762 -0.095629 0.000000
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100 H 8 Z 0.000000 0.000000 0.041932 -0.046343 0.000000
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101 H 9 S 0.000000 0.000000 0.410107 -0.001733 0.000000
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102 H 9 S 0.000000 0.000000 0.598656 -0.002530 0.000000
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103 H 9 X -0.001986 0.155081 0.000000 0.000000 -0.077299
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104 H 9 Y 0.000000 0.000000 -0.000065 -0.015473 0.000000
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105 H 9 Z 0.000000 0.000000 0.122088 -0.000516 0.000000
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|
|
|
56 57 58 59 60
|
|
1.2367 1.3102 1.3102 1.3211 1.3710
|
|
A A A A A
|
|
1 C 1 S 0.000000 0.000000 0.000000 -0.000000 -0.092466
|
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2 C 1 S 0.000000 0.000000 0.000000 -0.000000 -0.193464
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3 C 1 S 0.000000 0.000000 0.000000 0.000000 -1.217004
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4 C 1 X -0.000000 -0.063672 -0.128258 0.000000 0.000000
|
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5 C 1 Y 0.000000 0.000000 0.000000 -0.111404 0.017976
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6 C 1 Z 0.000000 0.000000 0.000000 0.192958 -0.282729
|
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7 C 1 X -0.000000 0.194698 0.392187 0.000000 0.000000
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8 C 1 Y 0.000000 0.000000 0.000000 -1.333465 1.058741
|
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9 C 1 Z 0.000000 0.000000 0.000000 2.309629 -0.036701
|
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10 C 1 XX 0.000000 0.000000 0.000000 -0.000000 0.091168
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11 C 1 YY 0.000000 0.000000 0.000000 -0.279853 -0.005738
|
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12 C 1 ZZ 0.000000 0.000000 0.000000 0.279853 -0.085430
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13 C 1 XY -0.239490 0.157944 0.459304 0.000000 0.000000
|
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14 C 1 XZ 0.414809 0.221019 0.200726 0.000000 0.000000
|
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15 C 1 YZ 0.000000 0.000000 0.000000 0.186568 0.141791
|
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16 C 2 S 0.000000 0.000000 0.000000 -0.000000 0.185841
|
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17 C 2 S 0.000000 0.000000 0.000000 -0.000000 0.388830
|
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18 C 2 S 0.000000 0.000000 0.000000 0.000000 2.445976
|
|
19 C 2 X 0.000000 0.142911 0.008987 0.000000 0.000000
|
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20 C 2 Y 0.000000 0.000000 0.000000 0.222809 0.000827
|
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21 C 2 Z 0.000000 0.000000 0.000000 0.000000 -0.252830
|
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22 C 2 X -0.000000 -0.436993 -0.027480 0.000000 0.000000
|
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23 C 2 Y 0.000000 0.000000 0.000000 2.666929 0.001828
|
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24 C 2 Z 0.000000 0.000000 0.000000 -0.000000 1.805930
|
|
25 C 2 XX 0.000000 0.000000 0.000000 -0.000000 -0.183233
|
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26 C 2 YY 0.000000 0.000000 0.000000 0.000000 0.345391
|
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27 C 2 ZZ 0.000000 0.000000 0.000000 0.000000 -0.162158
|
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28 C 2 XY 0.478980 -0.007878 0.125282 0.000000 0.000000
|
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29 C 2 XZ 0.000000 0.555041 0.034904 0.000000 0.000000
|
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30 C 2 YZ 0.000000 0.000000 0.000000 -0.373137 0.000101
|
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31 C 3 S 0.000000 0.000000 0.000000 0.000000 -0.093375
|
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32 C 3 S 0.000000 0.000000 0.000000 0.000000 -0.195366
|
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33 C 3 S 0.000000 0.000000 0.000000 -0.000000 -1.228972
|
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34 C 3 X 0.000000 -0.079238 0.119271 0.000000 0.000000
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35 C 3 Y 0.000000 0.000000 0.000000 -0.111404 -0.016492
|
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36 C 3 Z 0.000000 0.000000 0.000000 -0.192958 -0.282632
|
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37 C 3 X 0.000000 0.242295 -0.364707 0.000000 0.000000
|
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38 C 3 Y 0.000000 0.000000 0.000000 -1.333465 -1.065480
|
|
39 C 3 Z 0.000000 0.000000 0.000000 -2.309629 -0.030699
|
|
40 C 3 XX 0.000000 0.000000 0.000000 0.000000 0.092065
|
|
41 C 3 YY 0.000000 0.000000 0.000000 0.279853 -0.005490
|
|
42 C 3 ZZ 0.000000 0.000000 0.000000 -0.279853 -0.086575
|
|
43 C 3 XY -0.239490 -0.214239 0.435899 0.000000 0.000000
|
|
44 C 3 XZ -0.414809 0.244424 -0.171457 0.000000 0.000000
|
|
45 C 3 YZ 0.000000 0.000000 0.000000 0.186568 -0.142982
|
|
46 N 4 S 0.000000 0.000000 0.000000 0.000000 0.101894
|
|
47 N 4 S 0.000000 0.000000 0.000000 0.000000 0.242630
|
|
48 N 4 S 0.000000 0.000000 0.000000 -0.000000 -0.108187
|
|
49 N 4 X -0.000000 0.003690 -0.005555 0.000000 0.000000
|
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50 N 4 Y 0.000000 0.000000 0.000000 -0.168082 0.219181
|
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51 N 4 Z 0.000000 0.000000 0.000000 -0.291127 0.101178
|
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52 N 4 X 0.000000 0.083192 -0.125222 0.000000 0.000000
|
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53 N 4 Y 0.000000 0.000000 0.000000 1.243046 -1.062540
|
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54 N 4 Z 0.000000 0.000000 0.000000 2.153019 -1.551263
|
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55 N 4 XX 0.000000 0.000000 0.000000 0.000000 -0.031729
|
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56 N 4 YY 0.000000 0.000000 0.000000 -0.028805 0.048756
|
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57 N 4 ZZ 0.000000 0.000000 0.000000 0.028805 -0.017027
|
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58 N 4 XY -0.077383 -0.072962 0.051673 0.000000 0.000000
|
|
59 N 4 XZ -0.134031 -0.019774 -0.070957 0.000000 0.000000
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60 N 4 YZ 0.000000 0.000000 0.000000 -0.019203 0.013459
|
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61 N 5 S 0.000000 0.000000 0.000000 -0.000000 0.100902
|
|
62 N 5 S 0.000000 0.000000 0.000000 -0.000000 0.240267
|
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63 N 5 S 0.000000 0.000000 0.000000 0.000000 -0.107133
|
|
64 N 5 X 0.000000 0.002965 0.005973 0.000000 0.000000
|
|
65 N 5 Y 0.000000 0.000000 0.000000 -0.168082 -0.218329
|
|
66 N 5 Z 0.000000 0.000000 0.000000 0.291127 0.102414
|
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67 N 5 X -0.000000 0.066850 0.134658 0.000000 0.000000
|
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68 N 5 Y 0.000000 0.000000 0.000000 1.243046 1.064384
|
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69 N 5 Z 0.000000 0.000000 0.000000 -2.153019 -1.557272
|
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70 N 5 XX 0.000000 0.000000 0.000000 -0.000000 -0.031420
|
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71 N 5 YY 0.000000 0.000000 0.000000 0.028805 0.048668
|
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72 N 5 ZZ 0.000000 0.000000 0.000000 -0.028805 -0.017248
|
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73 N 5 XY -0.077383 0.065914 0.060406 0.000000 0.000000
|
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74 N 5 XZ 0.134031 -0.028507 0.067920 0.000000 0.000000
|
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75 N 5 YZ 0.000000 0.000000 0.000000 -0.019203 -0.013586
|
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76 N 6 S 0.000000 0.000000 0.000000 0.000000 -0.202796
|
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77 N 6 S 0.000000 0.000000 0.000000 0.000000 -0.482897
|
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78 N 6 S 0.000000 0.000000 0.000000 -0.000000 0.215320
|
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79 N 6 X 0.000000 -0.006655 -0.000419 0.000000 0.000000
|
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80 N 6 Y 0.000000 0.000000 0.000000 0.336164 -0.000644
|
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81 N 6 Z 0.000000 0.000000 0.000000 -0.000000 -0.277099
|
|
82 N 6 X -0.000000 -0.150042 -0.009435 0.000000 0.000000
|
|
83 N 6 Y 0.000000 0.000000 0.000000 -2.486092 0.006126
|
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84 N 6 Z 0.000000 0.000000 0.000000 0.000000 0.287703
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85 N 6 XX 0.000000 0.000000 0.000000 -0.000000 0.063148
|
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86 N 6 YY 0.000000 0.000000 0.000000 0.000000 -0.018933
|
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87 N 6 ZZ 0.000000 0.000000 0.000000 0.000000 -0.044215
|
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88 N 6 XY 0.154766 0.004039 -0.064231 0.000000 0.000000
|
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89 N 6 XZ 0.000000 0.096130 0.006045 0.000000 0.000000
|
|
90 N 6 YZ 0.000000 0.000000 0.000000 0.038406 -0.000129
|
|
91 H 7 S 0.000000 0.000000 0.000000 -0.000000 0.399504
|
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92 H 7 S 0.000000 0.000000 0.000000 0.000000 0.441351
|
|
93 H 7 X 0.000000 -0.217752 0.327764 0.000000 0.000000
|
|
94 H 7 Y 0.000000 0.000000 0.000000 0.044562 0.044135
|
|
95 H 7 Z 0.000000 0.000000 0.000000 0.077184 0.027668
|
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96 H 8 S 0.000000 0.000000 0.000000 0.000000 0.395613
|
|
97 H 8 S 0.000000 0.000000 0.000000 -0.000000 0.437053
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|
98 H 8 X -0.000000 -0.174976 -0.352461 0.000000 0.000000
|
|
99 H 8 Y 0.000000 0.000000 0.000000 0.044562 -0.044004
|
|
100 H 8 Z 0.000000 0.000000 0.000000 -0.077184 0.027917
|
|
101 H 9 S 0.000000 0.000000 0.000000 0.000000 -0.795117
|
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102 H 9 S 0.000000 0.000000 0.000000 0.000000 -0.878404
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103 H 9 X 0.000000 0.392728 0.024697 0.000000 0.000000
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104 H 9 Y 0.000000 0.000000 0.000000 -0.089124 -0.000150
|
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105 H 9 Z 0.000000 0.000000 0.000000 0.000000 -0.048538
|
|
|
|
61 62 63 64 65
|
|
1.3710 1.5310 1.5356 1.5356 1.6380
|
|
A A A A A
|
|
1 C 1 S 0.161206 -0.215735 0.000000 0.000000 0.080775
|
|
2 C 1 S 0.337286 -0.443940 0.000000 0.000000 0.128209
|
|
3 C 1 S 2.121732 -0.472756 0.000000 0.000000 -2.228547
|
|
4 C 1 X 0.000000 0.000000 -0.027266 -0.015562 0.000000
|
|
5 C 1 Y 0.262732 -0.215783 0.000000 0.000000 -0.108302
|
|
6 C 1 Z -0.016435 -0.124582 0.000000 0.000000 -0.062528
|
|
7 C 1 X 0.000000 0.000000 -0.185540 -0.105898 0.000000
|
|
8 C 1 Y -1.195721 -1.077862 0.000000 0.000000 -0.513812
|
|
9 C 1 Z -1.062016 -0.622304 0.000000 0.000000 -0.296650
|
|
10 C 1 XX -0.158943 -0.135745 0.000000 0.000000 0.527865
|
|
11 C 1 YY -0.043952 0.264401 0.000000 0.000000 -0.180026
|
|
12 C 1 ZZ 0.202896 -0.128656 0.000000 0.000000 -0.347839
|
|
13 C 1 XY 0.000000 0.000000 0.051911 -0.388131 0.000000
|
|
14 C 1 XZ 0.000000 0.000000 -0.385375 0.503626 0.000000
|
|
15 C 1 YZ -0.211228 0.393058 0.000000 0.000000 0.167813
|
|
16 C 2 S -0.000525 -0.215735 0.000000 0.000000 0.080775
|
|
17 C 2 S -0.001099 -0.443940 0.000000 0.000000 0.128209
|
|
18 C 2 S -0.006910 -0.472756 0.000000 0.000000 -2.228547
|
|
19 C 2 X 0.000000 0.000000 0.000156 0.031394 0.000000
|
|
20 C 2 Y 0.292631 0.000000 0.000000 0.000000 0.000000
|
|
21 C 2 Z 0.000714 0.249165 0.000000 0.000000 0.125057
|
|
22 C 2 X 0.000000 0.000000 0.001060 0.213631 0.000000
|
|
23 C 2 Y 0.646910 -0.000000 0.000000 0.000000 0.000000
|
|
24 C 2 Z -0.005102 1.244608 0.000000 0.000000 0.593299
|
|
25 C 2 XX 0.000518 -0.135745 0.000000 0.000000 0.527865
|
|
26 C 2 YY -0.000976 -0.325185 0.000000 0.000000 -0.431746
|
|
27 C 2 ZZ 0.000458 0.460930 0.000000 0.000000 -0.096120
|
|
28 C 2 XY 0.000000 0.000000 0.725635 -0.003600 0.000000
|
|
29 C 2 XZ 0.000000 0.000000 -0.000844 -0.170099 0.000000
|
|
30 C 2 YZ 0.035795 0.000000 0.000000 0.000000 -0.000000
|
|
31 C 3 S -0.160681 -0.215735 0.000000 0.000000 0.080775
|
|
32 C 3 S -0.336187 -0.443940 0.000000 0.000000 0.128209
|
|
33 C 3 S -2.114822 -0.472756 0.000000 0.000000 -2.228547
|
|
34 C 3 X 0.000000 0.000000 0.027110 -0.015832 0.000000
|
|
35 C 3 Y 0.262829 0.215783 0.000000 0.000000 0.108302
|
|
36 C 3 Z 0.018033 -0.124582 0.000000 0.000000 -0.062528
|
|
37 C 3 X 0.000000 0.000000 0.184480 -0.107733 0.000000
|
|
38 C 3 Y -1.189719 1.077862 0.000000 0.000000 0.513812
|
|
39 C 3 Z 1.062206 -0.622304 0.000000 0.000000 -0.296650
|
|
40 C 3 XX 0.158426 -0.135745 0.000000 0.000000 0.527865
|
|
41 C 3 YY 0.043984 0.264401 0.000000 0.000000 -0.180026
|
|
42 C 3 ZZ -0.202410 -0.128656 0.000000 0.000000 -0.347839
|
|
43 C 3 XY 0.000000 0.000000 0.055759 0.387597 0.000000
|
|
44 C 3 XZ 0.000000 0.000000 0.390353 0.499777 0.000000
|
|
45 C 3 YZ -0.210424 -0.393058 0.000000 0.000000 -0.167813
|
|
46 N 4 S 0.175340 -0.204217 0.000000 0.000000 -0.295329
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47 N 4 S 0.417519 -0.367783 0.000000 0.000000 -0.565295
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48 N 4 S -0.186168 1.881505 0.000000 0.000000 2.804245
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49 N 4 X 0.000000 0.000000 0.233863 -0.136572 0.000000
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50 N 4 Y 0.150182 -0.062733 0.000000 0.000000 0.161865
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51 N 4 Z -0.219042 0.036219 0.000000 0.000000 -0.093453
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52 N 4 X 0.000000 0.000000 0.281995 -0.164680 0.000000
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53 N 4 Y 0.329292 0.814198 0.000000 0.000000 0.627584
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54 N 4 Z 1.067853 -0.470078 0.000000 0.000000 -0.362336
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55 N 4 XX -0.054599 -0.065690 0.000000 0.000000 0.136177
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56 N 4 YY 0.015496 0.064224 0.000000 0.000000 -0.061079
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57 N 4 ZZ 0.039103 0.001466 0.000000 0.000000 -0.075098
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58 N 4 XY 0.000000 0.000000 -0.210158 0.009691 0.000000
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59 N 4 XZ 0.000000 0.000000 0.007655 -0.200257 0.000000
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60 N 4 YZ -0.022442 -0.062758 0.000000 0.000000 -0.014019
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61 N 5 S -0.175913 -0.204217 0.000000 0.000000 -0.295329
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62 N 5 S -0.418883 -0.367783 0.000000 0.000000 -0.565295
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63 N 5 S 0.186777 1.881505 0.000000 0.000000 2.804245
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64 N 5 X 0.000000 0.000000 -0.235206 -0.134245 0.000000
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65 N 5 Y 0.151419 0.062733 0.000000 0.000000 -0.161865
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66 N 5 Z 0.218467 0.036219 0.000000 0.000000 -0.093453
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67 N 5 X 0.000000 0.000000 -0.283614 -0.161874 0.000000
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68 N 5 Y 0.323283 -0.814198 0.000000 0.000000 -0.627584
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69 N 5 Z -1.059071 -0.470078 0.000000 0.000000 -0.362336
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70 N 5 XX 0.054777 -0.065690 0.000000 0.000000 0.136177
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71 N 5 YY -0.015771 0.064224 0.000000 0.000000 -0.061079
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72 N 5 ZZ -0.039006 0.001466 0.000000 0.000000 -0.075098
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73 N 5 XY 0.000000 0.000000 -0.210243 -0.007606 0.000000
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74 N 5 XZ 0.000000 0.000000 -0.009642 -0.200171 0.000000
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75 N 5 YZ -0.022366 0.062758 0.000000 0.000000 0.014019
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76 N 6 S 0.000573 -0.204217 0.000000 0.000000 -0.295329
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77 N 6 S 0.001364 -0.367783 0.000000 0.000000 -0.565295
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78 N 6 S -0.000608 1.881505 0.000000 0.000000 2.804245
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79 N 6 X 0.000000 0.000000 0.001343 0.270817 0.000000
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80 N 6 Y -0.228094 -0.000000 0.000000 0.000000 0.000000
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81 N 6 Z 0.000783 -0.072438 0.000000 0.000000 0.186906
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82 N 6 X 0.000000 0.000000 0.001620 0.326554 0.000000
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83 N 6 Y 2.168258 0.000000 0.000000 0.000000 0.000000
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84 N 6 Z -0.000813 0.940155 0.000000 0.000000 0.724672
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85 N 6 XX -0.000178 -0.065690 0.000000 0.000000 0.136177
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86 N 6 YY 0.000053 -0.029913 0.000000 0.000000 -0.082108
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87 N 6 ZZ 0.000125 0.095603 0.000000 0.000000 -0.054069
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88 N 6 XY 0.000000 0.000000 -0.195221 0.000968 0.000000
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89 N 6 XZ 0.000000 0.000000 -0.001068 -0.215194 0.000000
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90 N 6 YZ -0.045825 0.000000 0.000000 0.000000 0.000000
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91 H 7 S 0.687469 -0.763931 0.000000 0.000000 0.220356
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92 H 7 S 0.759480 -0.283557 0.000000 0.000000 0.047376
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93 H 7 X 0.000000 0.000000 0.026354 -0.015390 0.000000
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94 H 7 Y 0.022970 -0.077062 0.000000 0.000000 -0.001666
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95 H 7 Z -0.044148 0.044492 0.000000 0.000000 0.000962
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96 H 8 S -0.689715 -0.763931 0.000000 0.000000 0.220356
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97 H 8 S -0.761961 -0.283557 0.000000 0.000000 0.047376
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98 H 8 X 0.000000 0.000000 -0.026505 -0.015128 0.000000
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99 H 8 Y 0.023219 0.077062 0.000000 0.000000 0.001666
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100 H 8 Z 0.043991 0.044492 0.000000 0.000000 0.000962
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101 H 9 S 0.002246 -0.763931 0.000000 0.000000 0.220356
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102 H 9 S 0.002482 -0.283557 0.000000 0.000000 0.047376
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103 H 9 X 0.000000 0.000000 0.000151 0.030518 0.000000
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104 H 9 Y -0.053236 0.000000 0.000000 0.000000 0.000000
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105 H 9 Z 0.000137 -0.088984 0.000000 0.000000 -0.001924
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|
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66 67 68 69 70
|
|
1.7244 1.7244 1.7740 1.7937 1.7937
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A A A A A
|
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1 C 1 S 0.080552 0.138026 0.000000 0.003913 -0.002246
|
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2 C 1 S 0.153377 0.262810 0.000000 0.047449 -0.027233
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3 C 1 S -0.716866 -1.228346 0.000000 0.539300 -0.309527
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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 -0.040622 0.105874 0.055681 -0.010754 -0.203488
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6 C 1 Z 0.152967 -0.041833 -0.096442 0.202829 0.246731
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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 -1.004780 -1.149903 0.133888 -0.050020 -1.119648
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9 C 1 Z -0.005267 -0.999378 -0.231901 1.116068 1.348453
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10 C 1 XX 0.020367 0.034899 -0.000000 -0.060682 0.034828
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11 C 1 YY -0.187944 0.035181 0.159423 -0.237223 -0.337515
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12 C 1 ZZ 0.167577 -0.070080 -0.159423 0.297905 0.302687
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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 0.059173 -0.136756 -0.106282 0.010193 0.309928
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16 C 2 S -0.159810 0.000747 -0.000000 -0.000012 0.004512
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17 C 2 S -0.304289 0.001423 -0.000000 -0.000140 0.054709
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18 C 2 S 1.422212 -0.006652 0.000000 -0.001592 0.621811
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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 0.000827 0.176898 -0.111362 -0.363677 -0.000931
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21 C 2 Z 0.081943 -0.000383 -0.000000 0.000272 -0.106192
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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 0.002696 0.576400 -0.267778 -1.991938 -0.005099
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24 C 2 Z -1.731570 0.008099 -0.000000 0.001519 -0.593465
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25 C 2 XX -0.040407 0.000189 -0.000000 0.000179 -0.069966
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26 C 2 YY -0.068082 0.000318 0.000000 -0.000462 0.180419
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27 C 2 ZZ 0.108489 -0.000507 -0.000000 0.000283 -0.110453
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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 -0.001123 -0.240072 0.212564 0.547748 0.001402
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31 C 3 S 0.079258 -0.138773 -0.000000 -0.003901 -0.002266
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32 C 3 S 0.150912 -0.264233 -0.000000 -0.047309 -0.027476
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33 C 3 S -0.705345 1.234998 -0.000000 -0.537708 -0.312284
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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 0.041611 0.105490 0.055681 -0.011796 0.203431
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36 C 3 Z 0.153352 0.040400 0.096442 -0.204090 0.245689
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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 0.993980 -1.159251 0.133888 -0.055752 1.119377
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39 C 3 Z 0.004082 0.999383 0.231901 -1.122957 1.342722
|
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40 C 3 XX 0.020040 -0.035088 0.000000 0.060503 0.035138
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41 C 3 YY -0.188265 -0.033422 -0.159423 0.238947 -0.336296
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42 C 3 ZZ 0.168225 0.068510 0.159423 -0.299451 0.301158
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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 -0.060450 -0.136196 -0.106282 0.011779 -0.309872
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46 N 4 S 0.273734 -0.479284 0.000000 0.315259 0.183093
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47 N 4 S 0.585510 -1.025175 0.000000 0.581222 0.337555
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48 N 4 S -1.528498 2.676264 -0.000002 -3.284202 -1.907361
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49 N 4 X 0.000000 0.000000 0.000000 0.000000 0.000000
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50 N 4 Y -0.096680 0.041651 -0.215803 -0.302383 -0.187246
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51 N 4 Z -0.071114 -0.096542 -0.373781 0.186247 0.088019
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52 N 4 X 0.000000 0.000000 0.000000 0.000000 0.000000
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53 N 4 Y -0.195041 0.667975 0.183520 -0.388763 0.037742
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54 N 4 Z 0.437305 -0.200210 0.317867 -0.039846 0.433294
|
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55 N 4 XX -0.097109 0.170029 -0.000000 -0.059392 -0.034493
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56 N 4 YY 0.036551 -0.154741 0.003088 0.015505 -0.026186
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57 N 4 ZZ 0.060558 -0.015288 -0.003088 0.043887 0.060679
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58 N 4 XY 0.000000 0.000000 0.000000 0.000000 0.000000
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59 N 4 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
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60 N 4 YZ -0.080204 0.079935 0.002059 0.069136 0.016691
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61 N 5 S 0.278205 0.476703 -0.000000 -0.316192 0.181476
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62 N 5 S 0.595073 1.019654 -0.000000 -0.582943 0.334575
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63 N 5 S -1.553464 -2.661850 0.000002 3.293924 -1.890522
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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 0.097065 0.040745 -0.215803 -0.303337 0.185696
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66 N 5 Z -0.070208 0.097203 0.373781 -0.186695 0.087065
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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 0.201280 0.666121 0.183520 -0.388565 -0.039732
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69 N 5 Z 0.439158 0.196111 -0.317867 0.037627 0.433493
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70 N 5 XX -0.098695 -0.169113 0.000000 0.059567 -0.034188
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71 N 5 YY 0.037997 0.154393 -0.003088 -0.015371 -0.026265
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72 N 5 ZZ 0.060698 0.014721 0.003088 -0.044197 0.060454
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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 0.080949 0.079181 0.002059 0.069221 -0.016337
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76 N 6 S -0.551939 0.002581 -0.000000 0.000933 -0.364569
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77 N 6 S -1.180583 0.005522 -0.000000 0.001721 -0.672131
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78 N 6 S 3.081962 -0.014414 0.000000 -0.009722 3.797883
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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 -0.000592 -0.126590 0.431605 0.020117 0.000051
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81 N 6 Z 0.097127 -0.000454 0.000000 -0.001051 0.410519
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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 0.001515 0.323824 -0.367041 -0.455758 -0.001167
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|
84 N 6 Z 0.781456 -0.003655 0.000000 -0.000938 0.366300
|
|
85 N 6 XX 0.195804 -0.000916 0.000000 -0.000176 0.068681
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86 N 6 YY 0.011285 -0.000053 -0.000000 0.000262 -0.102508
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87 N 6 ZZ -0.207089 0.000969 -0.000000 -0.000087 0.033827
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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 -0.000281 -0.060005 -0.004117 0.040575 0.000104
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91 H 7 S -0.078228 0.136971 -0.000000 -0.125894 -0.073115
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92 H 7 S -0.276181 0.483568 -0.000000 -0.085664 -0.049751
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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 0.211933 0.164918 -0.246122 0.065980 -0.284357
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95 H 7 Z 0.410717 0.209241 -0.426295 0.285532 -0.393063
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96 H 8 S -0.079506 -0.136233 0.000000 0.126267 -0.072470
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97 H 8 S -0.280692 -0.480964 0.000000 0.085918 -0.049312
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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 -0.210382 0.166894 -0.246122 0.064523 0.284691
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100 H 8 Z 0.408742 -0.213074 0.426295 -0.283516 -0.394520
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101 H 9 S 0.157735 -0.000738 0.000000 -0.000373 0.145585
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102 H 9 S 0.556873 -0.002604 0.000000 -0.000254 0.099063
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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 0.002486 0.531642 0.492244 0.558061 0.001429
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105 H 9 Z 0.043994 -0.000206 0.000000 -0.000253 0.099018
|
|
|
|
71 72 73 74 75
|
|
1.9014 1.9298 1.9298 1.9983 1.9983
|
|
A A A A A
|
|
1 C 1 S 0.000000 0.193117 0.113304 0.000000 0.000000
|
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2 C 1 S 0.000000 0.370964 0.217649 0.000000 0.000000
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3 C 1 S 0.000000 -1.301506 -0.763609 0.000000 0.000000
|
|
4 C 1 X -0.139627 0.000000 0.000000 0.157971 0.095029
|
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5 C 1 Y 0.000000 -0.032564 -0.087423 0.000000 0.000000
|
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6 C 1 Z 0.000000 -0.087663 0.066896 0.000000 0.000000
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7 C 1 X -0.386041 0.000000 0.000000 0.261939 0.157572
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8 C 1 Y 0.000000 0.088935 0.076452 0.000000 0.000000
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9 C 1 Z 0.000000 0.075813 0.002439 0.000000 0.000000
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10 C 1 XX 0.000000 0.452607 0.265550 0.000000 0.000000
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11 C 1 YY 0.000000 -0.310588 -0.289044 0.000000 0.000000
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12 C 1 ZZ 0.000000 -0.142019 0.023494 0.000000 0.000000
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13 C 1 XY 0.250445 0.000000 0.000000 -0.486447 -0.135865
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14 C 1 XZ 0.144595 0.000000 0.000000 -0.120938 -0.344271
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15 C 1 YZ 0.000000 -0.292897 -0.100634 0.000000 0.000000
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16 C 2 S 0.000000 0.001566 -0.223897 0.000000 0.000000
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17 C 2 S 0.000000 0.003008 -0.430088 0.000000 0.000000
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18 C 2 S 0.000000 -0.010552 1.508942 0.000000 0.000000
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19 C 2 X -0.139627 0.000000 0.000000 0.003312 -0.184322
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20 C 2 Y 0.000000 0.117845 0.000824 0.000000 0.000000
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21 C 2 Z 0.000000 0.000584 -0.083513 0.000000 0.000000
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22 C 2 X -0.386041 0.000000 0.000000 0.005492 -0.305631
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23 C 2 Y 0.000000 -0.041869 -0.000293 0.000000 0.000000
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24 C 2 Z 0.000000 -0.000932 0.133244 0.000000 0.000000
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25 C 2 XX 0.000000 0.003670 -0.524744 0.000000 0.000000
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26 C 2 YY 0.000000 0.000288 -0.041171 0.000000 0.000000
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27 C 2 ZZ 0.000000 -0.003957 0.565916 0.000000 0.000000
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28 C 2 XY -0.000000 0.000000 0.000000 -0.268616 -0.004827
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29 C 2 XZ -0.289189 0.000000 0.000000 0.010100 -0.562101
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30 C 2 YZ 0.000000 -0.122839 -0.000859 0.000000 0.000000
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31 C 3 S 0.000000 -0.194683 0.110592 0.000000 0.000000
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32 C 3 S 0.000000 -0.373971 0.212439 0.000000 0.000000
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33 C 3 S 0.000000 1.312058 -0.745333 0.000000 0.000000
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34 C 3 X -0.139627 0.000000 0.000000 -0.161283 0.089292
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35 C 3 Y 0.000000 -0.033783 0.086959 0.000000 0.000000
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36 C 3 Z 0.000000 0.086719 0.068115 0.000000 0.000000
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37 C 3 X -0.386041 0.000000 0.000000 -0.267430 0.148060
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38 C 3 Y 0.000000 0.089996 -0.075201 0.000000 0.000000
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39 C 3 Z 0.000000 -0.075839 0.001379 0.000000 0.000000
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40 C 3 XX 0.000000 -0.456277 0.259194 0.000000 0.000000
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41 C 3 YY 0.000000 0.314600 -0.284672 0.000000 0.000000
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42 C 3 ZZ 0.000000 0.141676 0.025478 0.000000 0.000000
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43 C 3 XY -0.250445 0.000000 0.000000 -0.491014 0.118301
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44 C 3 XZ 0.144595 0.000000 0.000000 0.133228 -0.339704
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45 C 3 YZ 0.000000 -0.294276 0.096528 0.000000 0.000000
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46 N 4 S 0.000000 0.099677 -0.056623 0.000000 0.000000
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47 N 4 S 0.000000 0.244175 -0.138707 0.000000 0.000000
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48 N 4 S 0.000000 0.128952 -0.073253 0.000000 0.000000
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49 N 4 X -0.166375 0.000000 0.000000 0.061042 -0.033795
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50 N 4 Y 0.000000 0.343723 -0.048829 0.000000 0.000000
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51 N 4 Z 0.000000 -0.053218 0.283851 0.000000 0.000000
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52 N 4 X 0.404078 0.000000 0.000000 -0.256659 0.142096
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53 N 4 Y 0.000000 -0.391267 -0.193935 0.000000 0.000000
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54 N 4 Z 0.000000 -0.186900 -0.614708 0.000000 0.000000
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55 N 4 XX 0.000000 0.063639 -0.036151 0.000000 0.000000
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56 N 4 YY 0.000000 -0.154397 0.030400 0.000000 0.000000
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57 N 4 ZZ 0.000000 0.090758 0.005751 0.000000 0.000000
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58 N 4 XY 0.130294 0.000000 0.000000 -0.191262 0.135801
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59 N 4 XZ -0.075225 0.000000 0.000000 0.139697 -0.025534
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60 N 4 YZ 0.000000 0.179523 -0.140185 0.000000 0.000000
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61 N 5 S 0.000000 -0.098875 -0.058011 0.000000 0.000000
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62 N 5 S 0.000000 -0.242211 -0.142108 0.000000 0.000000
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63 N 5 S 0.000000 -0.127915 -0.075049 0.000000 0.000000
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64 N 5 X -0.166375 0.000000 0.000000 -0.059788 -0.035966
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65 N 5 Y 0.000000 0.343006 0.053631 0.000000 0.000000
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66 N 5 Z 0.000000 0.049243 0.284567 0.000000 0.000000
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67 N 5 X 0.404078 0.000000 0.000000 0.251388 0.151225
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68 N 5 Y 0.000000 -0.393941 0.188444 0.000000 0.000000
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69 N 5 Z 0.000000 0.195479 -0.612034 0.000000 0.000000
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70 N 5 XX 0.000000 -0.063127 -0.037037 0.000000 0.000000
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71 N 5 YY 0.000000 0.153957 0.032556 0.000000 0.000000
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72 N 5 ZZ 0.000000 -0.090829 0.004481 0.000000 0.000000
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73 N 5 XY -0.130294 0.000000 0.000000 -0.186260 -0.142585
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74 N 5 XZ -0.075225 0.000000 0.000000 -0.138689 -0.030536
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75 N 5 YZ 0.000000 0.177545 0.142682 0.000000 0.000000
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76 N 6 S 0.000000 -0.000802 0.114634 0.000000 0.000000
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77 N 6 S 0.000000 -0.001964 0.280815 0.000000 0.000000
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78 N 6 S 0.000000 -0.001037 0.148302 0.000000 0.000000
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79 N 6 X -0.166375 0.000000 0.000000 -0.001254 0.069761
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80 N 6 Y 0.000000 0.254631 0.001781 0.000000 0.000000
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81 N 6 Z 0.000000 -0.002608 0.372942 0.000000 0.000000
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82 N 6 X 0.404078 0.000000 0.000000 0.005271 -0.293321
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83 N 6 Y 0.000000 -0.723754 -0.005061 0.000000 0.000000
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84 N 6 Z 0.000000 0.001974 -0.282220 0.000000 0.000000
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85 N 6 XX 0.000000 -0.000512 0.073188 0.000000 0.000000
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86 N 6 YY 0.000000 -0.001320 0.188738 0.000000 0.000000
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87 N 6 ZZ 0.000000 0.001832 -0.261926 0.000000 0.000000
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88 N 6 XY 0.000000 0.000000 0.000000 0.052328 0.000940
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89 N 6 XZ 0.150450 0.000000 0.000000 0.004836 -0.269124
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90 N 6 YZ 0.000000 -0.066436 -0.000465 0.000000 0.000000
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91 H 7 S 0.000000 -0.512100 0.290906 0.000000 0.000000
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92 H 7 S 0.000000 0.018531 -0.010527 0.000000 0.000000
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93 H 7 X 0.642310 0.000000 0.000000 0.744634 -0.412257
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94 H 7 Y 0.000000 -0.275052 0.121478 0.000000 0.000000
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95 H 7 Z 0.000000 0.124316 -0.130842 0.000000 0.000000
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96 H 8 S 0.000000 0.507982 0.298039 0.000000 0.000000
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97 H 8 S 0.000000 -0.018382 -0.010785 0.000000 0.000000
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98 H 8 X 0.642310 0.000000 0.000000 -0.729342 -0.438743
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99 H 8 Y 0.000000 -0.273326 -0.125313 0.000000 0.000000
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100 H 8 Z 0.000000 -0.122474 -0.132568 0.000000 0.000000
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101 H 9 S 0.000000 0.004118 -0.588945 0.000000 0.000000
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102 H 9 S 0.000000 -0.000149 0.021312 0.000000 0.000000
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103 H 9 X 0.642310 0.000000 0.000000 -0.015292 0.851001
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104 H 9 Y 0.000000 -0.060463 -0.000423 0.000000 0.000000
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105 H 9 Z 0.000000 0.002416 -0.345432 0.000000 0.000000
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|
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76 77 78 79 80
|
|
2.0458 2.1687 2.1687 2.3964 2.3964
|
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A A A A A
|
|
1 C 1 S -0.107565 0.218294 -0.384003 -0.088920 0.154220
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2 C 1 S -0.188752 0.389660 -0.685454 -0.255209 0.442627
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3 C 1 S -1.030861 -1.442658 2.537791 -0.857347 1.486955
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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 -0.102793 0.066195 0.081452 0.096324 -0.118484
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6 C 1 Z -0.059348 -0.158133 -0.064593 0.007068 -0.096397
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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 -0.411754 -0.877888 1.889713 0.450833 0.071253
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9 C 1 Z -0.237726 -0.849565 0.896203 -0.592304 -0.450449
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10 C 1 XX -0.284912 0.421135 -0.740822 0.251850 -0.436801
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11 C 1 YY 0.065273 0.078618 0.380680 -0.297296 -0.128627
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12 C 1 ZZ 0.219640 -0.499753 0.360142 0.045445 0.565428
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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 -0.154367 -0.016213 -0.317465 0.400674 -0.265418
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16 C 2 S -0.107565 -0.441703 0.002953 0.178018 -0.000103
|
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17 C 2 S -0.188752 -0.788451 0.005272 0.510931 -0.000296
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18 C 2 S -1.030861 2.919120 -0.019517 1.716414 -0.000993
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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 -0.000000 0.001308 0.195596 0.000028 0.048528
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21 C 2 Z 0.118695 -0.043990 0.000294 0.174081 -0.000101
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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 0.000000 0.002283 0.341398 0.000493 0.852307
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24 C 2 Z 0.475453 -2.397880 0.016032 0.188751 -0.000109
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25 C 2 XX -0.284912 -0.852138 0.005697 -0.504206 0.000292
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26 C 2 YY 0.296823 0.694039 -0.004640 0.682175 -0.000395
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27 C 2 ZZ -0.011910 0.158099 -0.001057 -0.177968 0.000103
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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 0.000000 -0.002286 -0.341964 0.000248 0.429068
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31 C 3 S -0.107565 0.223409 0.381049 -0.089098 -0.154117
|
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32 C 3 S -0.188752 0.398791 0.680183 -0.255721 -0.442331
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33 C 3 S -1.030861 -1.476463 -2.518274 -0.859067 -1.485961
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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 0.102793 -0.065100 0.082330 -0.096461 -0.118373
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36 C 3 Z -0.059348 -0.157255 0.066702 0.007180 0.096388
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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 0.411754 0.903078 1.877806 -0.450750 0.071775
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39 C 3 Z -0.237726 -0.861472 -0.884763 -0.591782 0.451135
|
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40 C 3 XX -0.284912 0.431003 0.735125 0.252356 0.436509
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41 C 3 YY 0.065273 0.073521 -0.381697 -0.297147 0.128971
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42 C 3 ZZ 0.219640 -0.504524 -0.353427 0.044791 -0.565481
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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 0.154367 0.011966 -0.317654 -0.400981 -0.264954
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46 N 4 S -0.493094 0.041661 0.071057 -0.206130 -0.356551
|
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47 N 4 S -1.051502 0.083202 0.141911 -0.458744 -0.793508
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48 N 4 S 2.014147 -0.637204 -1.086824 0.511079 0.884033
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49 N 4 X 0.000000 0.000000 0.000000 0.000000 0.000000
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50 N 4 Y -0.126629 -0.249764 0.239486 -0.247435 -0.197422
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51 N 4 Z 0.073109 -0.526363 0.254885 -0.087872 0.247371
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52 N 4 X 0.000000 0.000000 0.000000 0.000000 0.000000
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53 N 4 Y 0.640023 -0.428130 -0.295188 -0.472201 0.428326
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54 N 4 Z -0.369518 -0.191174 0.427434 -0.973317 0.473012
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55 N 4 XX 0.134451 -0.022270 -0.037984 0.019451 0.033645
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56 N 4 YY -0.155349 -0.115337 -0.057409 -0.101746 0.173171
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57 N 4 ZZ 0.020899 0.137607 0.095393 0.082295 -0.206816
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58 N 4 XY 0.000000 0.000000 0.000000 0.000000 0.000000
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59 N 4 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
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60 N 4 YZ 0.176248 0.090854 0.247836 -0.219409 -0.146744
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61 N 5 S -0.493094 0.040707 -0.071608 -0.205717 0.356789
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62 N 5 S -1.051502 0.081297 -0.143011 -0.457826 0.794038
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63 N 5 S 2.014147 -0.622615 1.095247 0.510055 -0.884624
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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 0.126629 0.252944 0.236125 0.247206 -0.197709
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66 N 5 Z 0.073109 -0.529725 -0.247824 -0.088159 -0.247269
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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 -0.640023 0.424144 -0.300886 0.472696 0.427780
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69 N 5 Z -0.369518 -0.196872 -0.424840 -0.973863 -0.471885
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70 N 5 XX 0.134451 -0.021760 0.038279 0.019412 -0.033668
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71 N 5 YY -0.155349 -0.114559 0.058946 -0.101946 -0.173053
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72 N 5 ZZ 0.020899 0.136319 -0.097225 0.082534 0.206721
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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 -0.176248 -0.087532 0.249028 0.219239 -0.146998
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76 N 6 S -0.493094 -0.082368 0.000551 0.411847 -0.000238
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77 N 6 S -1.051502 -0.164499 0.001100 0.916570 -0.000530
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78 N 6 S 2.014147 1.259820 -0.008423 -1.021134 0.000591
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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 0.004501 0.673163 0.000134 0.230806
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81 N 6 Z -0.146218 -0.092686 0.000620 0.340356 -0.000197
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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 0.002942 0.440053 0.000721 1.246359
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84 N 6 Z 0.739035 0.544068 -0.003638 -0.155285 0.000090
|
|
85 N 6 XX 0.134451 0.044030 -0.000294 -0.038863 0.000022
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|
86 N 6 YY 0.109023 -0.281760 0.001884 0.256288 -0.000148
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|
87 N 6 ZZ -0.243473 0.237730 -0.001589 -0.217425 0.000126
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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 0.000628 0.093946 0.000135 0.233010
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91 H 7 S 0.013371 -0.092740 -0.158179 0.176604 0.305480
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92 H 7 S -0.109982 -0.344401 -0.587416 0.210195 0.363582
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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 0.089698 0.006403 0.065179 -0.070159 -0.522940
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95 H 7 Z -0.051787 -0.058369 -0.005577 0.442358 0.069600
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96 H 8 S 0.013371 -0.090617 0.159405 0.176251 -0.305684
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97 H 8 S -0.109982 -0.336516 0.591968 0.209774 -0.363825
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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 -0.089698 -0.005531 0.065259 0.069554 -0.523021
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100 H 8 Z -0.051787 -0.058289 0.006357 0.442277 -0.070112
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101 H 9 S 0.013371 0.183357 -0.001226 -0.352855 0.000204
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102 H 9 S -0.109982 0.680918 -0.004553 -0.419968 0.000243
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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 -0.000000 0.000367 0.054884 -0.000233 -0.401986
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105 H 9 Z 0.103575 -0.068664 0.000459 0.563312 -0.000326
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|
|
|
81 82 83 84 85
|
|
2.4158 2.4158 2.4707 2.5134 2.5396
|
|
A A A A A
|
|
1 C 1 S 0.000000 0.000000 0.019916 -0.000000 0.000000
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2 C 1 S 0.000000 0.000000 0.051269 -0.000000 0.000000
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3 C 1 S 0.000000 0.000000 -0.128618 -0.000001 0.000000
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4 C 1 X 0.140199 -0.081717 0.000000 0.000000 0.113698
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5 C 1 Y 0.000000 0.000000 -0.607524 0.185557 0.000000
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6 C 1 Z 0.000000 0.000000 -0.350754 -0.321395 0.000000
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7 C 1 X 0.204051 -0.118934 0.000000 0.000000 -0.027779
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8 C 1 Y 0.000000 0.000000 -0.441197 0.959392 0.000000
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9 C 1 Z 0.000000 0.000000 -0.254725 -1.661716 0.000000
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10 C 1 XX 0.000000 0.000000 0.045795 0.000000 0.000000
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11 C 1 YY 0.000000 0.000000 0.080485 -0.416301 0.000000
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12 C 1 ZZ 0.000000 0.000000 -0.126280 0.416301 0.000000
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13 C 1 XY 0.411232 -0.256157 0.000000 0.000000 0.028037
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14 C 1 XZ 0.253966 -0.119514 0.000000 0.000000 -0.389356
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15 C 1 YZ 0.000000 0.000000 0.206765 0.277534 0.000000
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16 C 2 S 0.000000 0.000000 0.019916 0.000000 0.000000
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17 C 2 S 0.000000 0.000000 0.051269 0.000000 0.000000
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18 C 2 S 0.000000 0.000000 -0.128619 0.000000 0.000000
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19 C 2 X 0.000670 0.162274 0.000000 0.000000 -0.000633
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20 C 2 Y 0.000000 0.000000 0.000000 -0.371114 0.000000
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21 C 2 Z 0.000000 0.000000 0.701509 0.000000 0.000000
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22 C 2 X 0.000975 0.236181 0.000000 0.000000 0.000155
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23 C 2 Y 0.000000 0.000000 0.000000 -1.918785 0.000000
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24 C 2 Z 0.000000 0.000000 0.509450 -0.000000 0.000000
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25 C 2 XX 0.000000 0.000000 0.045795 -0.000000 0.000000
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26 C 2 YY 0.000000 0.000000 -0.229662 0.000000 0.000000
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27 C 2 ZZ 0.000000 0.000000 0.183867 0.000000 0.000000
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28 C 2 XY -0.028446 0.000117 0.000000 0.000000 0.708355
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29 C 2 XZ -0.002308 -0.559192 0.000000 0.000000 -0.000949
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30 C 2 YZ 0.000000 0.000000 0.000000 -0.555068 0.000000
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31 C 3 S 0.000000 0.000000 0.019916 0.000000 0.000000
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32 C 3 S 0.000000 0.000000 0.051269 0.000000 0.000000
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33 C 3 S 0.000000 0.000000 -0.128618 0.000001 0.000000
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34 C 3 X -0.140868 -0.080557 0.000000 0.000000 -0.113065
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35 C 3 Y 0.000000 0.000000 0.607524 0.185557 0.000000
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36 C 3 Z 0.000000 0.000000 -0.350754 0.321395 0.000000
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37 C 3 X -0.205026 -0.117246 0.000000 0.000000 0.027624
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38 C 3 Y 0.000000 0.000000 0.441197 0.959392 0.000000
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39 C 3 Z 0.000000 0.000000 -0.254725 1.661716 0.000000
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40 C 3 XX 0.000000 0.000000 0.045795 -0.000000 0.000000
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41 C 3 YY 0.000000 0.000000 0.080485 0.416301 0.000000
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42 C 3 ZZ 0.000000 0.000000 -0.126280 -0.416301 0.000000
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43 C 3 XY 0.413333 0.252753 0.000000 0.000000 0.031825
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44 C 3 XZ -0.254944 -0.117413 0.000000 0.000000 0.394020
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45 C 3 YZ 0.000000 0.000000 -0.206765 0.277534 0.000000
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46 N 4 S 0.000000 0.000000 -0.105511 0.000000 0.000000
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47 N 4 S 0.000000 0.000000 -0.185711 0.000000 0.000000
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48 N 4 S 0.000000 0.000000 0.998367 0.000000 0.000000
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49 N 4 X 0.040771 0.023315 0.000000 0.000000 0.088094
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50 N 4 Y 0.000000 0.000000 0.062726 0.223357 0.000000
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51 N 4 Z 0.000000 0.000000 -0.036215 0.386866 0.000000
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52 N 4 X -0.251201 -0.143652 0.000000 0.000000 0.308009
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53 N 4 Y 0.000000 0.000000 0.352232 -1.038077 0.000000
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54 N 4 Z 0.000000 0.000000 -0.203361 -1.798003 0.000000
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55 N 4 XX 0.000000 0.000000 -0.354020 -0.000000 0.000000
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56 N 4 YY 0.000000 0.000000 0.196543 -0.140249 0.000000
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57 N 4 ZZ 0.000000 0.000000 0.157478 0.140249 0.000000
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58 N 4 XY -0.324062 -0.518024 0.000000 0.000000 0.570071
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59 N 4 XZ 0.518206 -0.279921 0.000000 0.000000 0.071641
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60 N 4 YZ 0.000000 0.000000 -0.039065 -0.093499 0.000000
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61 N 5 S 0.000000 0.000000 -0.105511 -0.000000 0.000000
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62 N 5 S 0.000000 0.000000 -0.185711 -0.000000 0.000000
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63 N 5 S 0.000000 0.000000 0.998367 -0.000000 0.000000
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64 N 5 X -0.040577 0.023651 0.000000 0.000000 -0.088587
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65 N 5 Y 0.000000 0.000000 -0.062726 0.223357 0.000000
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66 N 5 Z 0.000000 0.000000 -0.036215 -0.386866 0.000000
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67 N 5 X 0.250007 -0.145721 0.000000 0.000000 -0.309734
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68 N 5 Y 0.000000 0.000000 -0.352232 -1.038077 0.000000
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69 N 5 Z 0.000000 0.000000 -0.203361 1.798003 0.000000
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70 N 5 XX 0.000000 0.000000 -0.354020 0.000000 0.000000
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71 N 5 YY 0.000000 0.000000 0.196543 0.140249 0.000000
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72 N 5 ZZ 0.000000 0.000000 0.157478 -0.140249 0.000000
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73 N 5 XY -0.319775 0.520681 0.000000 0.000000 0.569408
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74 N 5 XZ -0.520499 -0.275634 0.000000 0.000000 -0.065366
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75 N 5 YZ 0.000000 0.000000 0.039065 -0.093499 0.000000
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76 N 6 S 0.000000 0.000000 -0.105511 0.000000 0.000000
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77 N 6 S 0.000000 0.000000 -0.185711 0.000000 0.000000
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78 N 6 S 0.000000 0.000000 0.998367 -0.000000 0.000000
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79 N 6 X -0.000194 -0.046966 0.000000 0.000000 0.000493
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80 N 6 Y 0.000000 0.000000 0.000000 -0.446715 0.000000
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81 N 6 Z 0.000000 0.000000 0.072430 -0.000000 0.000000
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82 N 6 X 0.001194 0.289373 0.000000 0.000000 0.001725
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83 N 6 Y 0.000000 0.000000 0.000000 2.076154 0.000000
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84 N 6 Z 0.000000 0.000000 0.406722 -0.000000 0.000000
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85 N 6 XX 0.000000 0.000000 -0.354020 0.000000 0.000000
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86 N 6 YY 0.000000 0.000000 0.137945 0.000000 0.000000
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87 N 6 ZZ 0.000000 0.000000 0.216075 -0.000000 0.000000
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88 N 6 XY 0.577626 -0.002384 0.000000 0.000000 0.688391
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89 N 6 XZ 0.002566 0.621767 0.000000 0.000000 0.002564
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90 N 6 YZ 0.000000 0.000000 0.000000 0.186998 0.000000
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91 H 7 S 0.000000 0.000000 -0.518299 0.000000 0.000000
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92 H 7 S 0.000000 0.000000 -0.384071 0.000000 0.000000
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93 H 7 X -0.207771 -0.118816 0.000000 0.000000 0.159051
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94 H 7 Y 0.000000 0.000000 0.638664 -0.271043 0.000000
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95 H 7 Z 0.000000 0.000000 -0.368733 -0.469459 0.000000
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96 H 8 S 0.000000 0.000000 -0.518299 -0.000000 0.000000
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97 H 8 S 0.000000 0.000000 -0.384071 -0.000000 0.000000
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98 H 8 X 0.206783 -0.120527 0.000000 0.000000 -0.159942
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99 H 8 Y 0.000000 0.000000 -0.638664 -0.271043 0.000000
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100 H 8 Z 0.000000 0.000000 -0.368733 0.469459 0.000000
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101 H 9 S 0.000000 0.000000 -0.518299 -0.000000 0.000000
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102 H 9 S 0.000000 0.000000 -0.384071 -0.000000 0.000000
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103 H 9 X 0.000988 0.239342 0.000000 0.000000 0.000891
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104 H 9 Y 0.000000 0.000000 -0.000000 0.542085 0.000000
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105 H 9 Z 0.000000 0.000000 0.737466 0.000000 0.000000
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|
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86 87 88 89 90
|
|
2.5396 2.5659 2.5659 2.6738 2.9481
|
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A A A A A
|
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1 C 1 S 0.000000 -0.025294 -0.014776 0.000000 0.000000
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2 C 1 S 0.000000 -0.073673 -0.043038 0.000000 0.000000
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3 C 1 S 0.000000 -1.067907 -0.623852 0.000000 0.000000
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4 C 1 X 0.064912 0.000000 0.000000 -0.132402 -0.000000
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5 C 1 Y 0.000000 -0.330934 -0.506717 0.000000 0.000000
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6 C 1 Z 0.000000 -0.506288 0.247045 0.000000 0.000000
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7 C 1 X -0.015860 0.000000 0.000000 -0.212762 -0.000000
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8 C 1 Y 0.000000 -0.603830 -0.234563 0.000000 0.000000
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9 C 1 Z 0.000000 -0.229746 -0.338914 0.000000 0.000000
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10 C 1 XX 0.000000 0.091603 0.053513 0.000000 0.000000
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12 C 1 ZZ 0.000000 -0.426333 0.374561 0.000000 0.000000
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13 C 1 XY -0.391833 0.000000 0.000000 -0.402452 0.290627
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14 C 1 XZ 0.484108 0.000000 0.000000 -0.232356 -0.503381
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15 C 1 YZ 0.000000 0.036762 0.437220 0.000000 0.000000
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16 C 2 S 0.000000 -0.000150 0.029294 0.000000 0.000000
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17 C 2 S 0.000000 -0.000436 0.085322 0.000000 0.000000
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19 C 2 X -0.130922 0.000000 0.000000 -0.132402 -0.000000
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20 C 2 Y 0.000000 0.541194 0.002765 0.000000 0.000000
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21 C 2 Z 0.000000 0.003193 -0.625084 0.000000 0.000000
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22 C 2 X 0.031987 0.000000 0.000000 -0.212762 -0.000000
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23 C 2 Y 0.000000 -0.204090 -0.001043 0.000000 0.000000
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24 C 2 Z 0.000000 0.003774 -0.738652 0.000000 0.000000
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25 C 2 XX 0.000000 0.000542 -0.106086 0.000000 0.000000
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26 C 2 YY 0.000000 -0.001560 0.305324 0.000000 0.000000
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27 C 2 ZZ 0.000000 0.001018 -0.199237 0.000000 0.000000
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28 C 2 XY -0.003426 0.000000 0.000000 -0.000000 -0.581254
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29 C 2 XZ -0.196210 0.000000 0.000000 0.464712 0.000000
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30 C 2 YZ 0.000000 -0.717948 -0.003668 0.000000 0.000000
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31 C 3 S 0.000000 0.025444 -0.014517 0.000000 0.000000
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32 C 3 S 0.000000 0.074109 -0.042283 0.000000 0.000000
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33 C 3 S 0.000000 1.074225 -0.612908 0.000000 0.000000
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34 C 3 X 0.066009 0.000000 0.000000 -0.132402 0.000000
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35 C 3 Y 0.000000 -0.336094 0.503309 0.000000 0.000000
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36 C 3 Z 0.000000 0.503738 0.252205 0.000000 0.000000
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37 C 3 X -0.016127 0.000000 0.000000 -0.212762 0.000000
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38 C 3 Y 0.000000 -0.606195 0.228381 0.000000 0.000000
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39 C 3 Z 0.000000 0.233197 -0.336549 0.000000 0.000000
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40 C 3 XX 0.000000 -0.092145 0.052574 0.000000 0.000000
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41 C 3 YY 0.000000 -0.330339 -0.431472 0.000000 0.000000
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42 C 3 ZZ 0.000000 0.422484 0.378898 0.000000 0.000000
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43 C 3 XY 0.391543 0.000000 0.000000 0.402452 0.290627
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44 C 3 XZ 0.480319 0.000000 0.000000 -0.232356 0.503381
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45 C 3 YZ 0.000000 0.041227 -0.436822 0.000000 0.000000
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46 N 4 S 0.000000 -0.105471 0.060178 0.000000 0.000000
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47 N 4 S 0.000000 -0.147355 0.084075 0.000000 0.000000
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48 N 4 S 0.000000 1.378998 -0.786799 0.000000 0.000000
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49 N 4 X -0.051431 0.000000 0.000000 -0.025559 0.000000
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50 N 4 Y 0.000000 0.158924 -0.072182 0.000000 0.000000
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51 N 4 Z 0.000000 -0.073371 0.073895 0.000000 0.000000
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52 N 4 X -0.179821 0.000000 0.000000 0.380906 0.000000
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53 N 4 Y 0.000000 0.605628 -0.669371 0.000000 0.000000
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54 N 4 Z 0.000000 -0.671556 -0.177718 0.000000 0.000000
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55 N 4 XX 0.000000 -0.651600 0.371776 0.000000 0.000000
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56 N 4 YY 0.000000 0.393693 -0.214752 0.000000 0.000000
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57 N 4 ZZ 0.000000 0.257906 -0.157024 0.000000 0.000000
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58 N 4 XY 0.065748 0.000000 0.000000 0.542931 -0.360577
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59 N 4 XZ 0.648509 0.000000 0.000000 -0.313462 -0.624539
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60 N 4 YZ 0.000000 -0.124454 0.077591 0.000000 0.000000
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61 N 5 S 0.000000 0.104851 0.061252 0.000000 0.000000
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62 N 5 S 0.000000 0.146488 0.085576 0.000000 0.000000
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63 N 5 S 0.000000 -1.370887 -0.800847 0.000000 0.000000
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64 N 5 X -0.050576 0.000000 0.000000 -0.025559 -0.000000
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65 N 5 Y 0.000000 0.158178 0.073802 0.000000 0.000000
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66 N 5 Z 0.000000 0.072612 0.074641 0.000000 0.000000
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67 N 5 X -0.176833 0.000000 0.000000 0.380906 -0.000000
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68 N 5 Y 0.000000 0.598758 0.675523 0.000000 0.000000
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69 N 5 Z 0.000000 0.673337 -0.170847 0.000000 0.000000
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70 N 5 XX 0.000000 0.647767 0.378414 0.000000 0.000000
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71 N 5 YY 0.000000 -0.391479 -0.218763 0.000000 0.000000
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72 N 5 ZZ 0.000000 -0.256288 -0.159651 0.000000 0.000000
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73 N 5 XY -0.071259 0.000000 0.000000 -0.542931 -0.360577
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74 N 5 XZ 0.649172 0.000000 0.000000 -0.313462 0.624539
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75 N 5 YZ 0.000000 -0.123655 -0.078858 0.000000 0.000000
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76 N 6 S 0.000000 0.000620 -0.121430 0.000000 0.000000
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77 N 6 S 0.000000 0.000867 -0.169650 0.000000 0.000000
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78 N 6 S 0.000000 -0.008111 1.587647 0.000000 0.000000
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79 N 6 X 0.102007 0.000000 0.000000 -0.025559 0.000000
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80 N 6 Y 0.000000 0.032126 0.000164 0.000000 0.000000
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81 N 6 Z 0.000000 -0.001025 0.200693 0.000000 0.000000
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82 N 6 X 0.356654 0.000000 0.000000 0.380906 -0.000000
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83 N 6 Y 0.000000 -0.562521 -0.002874 0.000000 0.000000
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84 N 6 Z 0.000000 -0.005060 0.990430 0.000000 0.000000
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85 N 6 XX 0.000000 0.003832 -0.750190 0.000000 0.000000
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86 N 6 YY 0.000000 -0.001168 0.228548 0.000000 0.000000
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87 N 6 ZZ 0.000000 -0.002665 0.521641 0.000000 0.000000
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88 N 6 XY -0.003329 0.000000 0.000000 -0.000000 0.721155
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89 N 6 XZ 0.530189 0.000000 0.000000 0.626923 -0.000000
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90 N 6 YZ 0.000000 0.011434 0.000058 0.000000 0.000000
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91 H 7 S 0.000000 0.325925 -0.185960 0.000000 0.000000
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92 H 7 S 0.000000 0.244923 -0.139743 0.000000 0.000000
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93 H 7 X -0.092857 0.000000 0.000000 -0.206321 -0.000000
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94 H 7 Y 0.000000 -0.269777 0.383699 0.000000 0.000000
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95 H 7 Z 0.000000 0.384164 0.178794 0.000000 0.000000
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96 H 8 S 0.000000 -0.324009 -0.189280 0.000000 0.000000
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97 H 8 S 0.000000 -0.243482 -0.142238 0.000000 0.000000
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98 H 8 X -0.091314 0.000000 0.000000 -0.206321 0.000000
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99 H 8 Y 0.000000 -0.265843 -0.386435 0.000000 0.000000
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100 H 8 Z 0.000000 -0.385970 0.174859 0.000000 0.000000
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101 H 9 S 0.000000 -0.001917 0.375239 0.000000 0.000000
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102 H 9 S 0.000000 -0.001441 0.281981 0.000000 0.000000
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103 H 9 X 0.184171 0.000000 0.000000 -0.206321 0.000000
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104 H 9 Y 0.000000 0.399145 0.002039 0.000000 0.000000
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105 H 9 Z 0.000000 0.002504 -0.490128 0.000000 0.000000
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91 92 93 94 95
|
|
2.9531 2.9531 3.0337 3.1095 3.1095
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A A A A A
|
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1 C 1 S 0.050820 0.029367 -0.341192 0.282781 -0.162944
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2 C 1 S 0.059219 0.034221 -0.831348 0.701369 -0.404142
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3 C 1 S -0.607887 -0.351279 -2.171930 1.964456 -1.131957
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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 0.778201 0.061481 0.080959 -0.064694 0.145380
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6 C 1 Z 0.060904 0.707605 0.046742 -0.145347 -0.103486
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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 0.160325 -0.366406 -0.294705 0.259279 0.033513
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9 C 1 Z -0.366695 0.583201 -0.170148 -0.033040 -0.297779
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10 C 1 XX 0.331152 0.191363 0.523087 -0.396026 0.228198
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11 C 1 YY -0.364879 -0.286909 -0.350902 0.583670 -0.053410
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12 C 1 ZZ 0.033727 0.095547 -0.172185 -0.187644 -0.174788
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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 -0.486468 -0.230411 -0.178717 0.444956 -0.445000
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16 C 2 S 0.000023 -0.058695 -0.341192 -0.000277 0.326367
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17 C 2 S 0.000027 -0.068396 -0.831348 -0.000687 0.809475
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18 C 2 S -0.000273 0.702084 -2.171930 -0.001924 2.267248
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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 0.672260 0.000261 0.000000 0.187330 0.000159
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21 C 2 Z -0.000316 0.813546 -0.093484 -0.000126 0.148537
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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 0.794924 0.000309 0.000000 0.316972 0.000269
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24 C 2 Z 0.000020 -0.051398 0.340296 0.000204 -0.240086
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25 C 2 XX 0.000149 -0.382467 0.523087 0.000388 -0.457068
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26 C 2 YY 0.000134 -0.345248 -0.082827 0.000322 -0.379170
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27 C 2 ZZ -0.000283 0.727716 -0.440260 -0.000710 0.836238
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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 -0.087803 -0.000034 0.000000 -0.326839 -0.000277
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31 C 3 S -0.050842 0.029328 -0.341192 -0.282504 -0.163423
|
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32 C 3 S -0.059246 0.034175 -0.831348 -0.700682 -0.405332
|
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33 C 3 S 0.608160 -0.350806 -2.171930 -1.962532 -1.135290
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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 0.778249 -0.060876 -0.080959 -0.064447 -0.145490
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36 C 3 Z -0.061454 0.707558 0.046742 0.145522 -0.103240
|
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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 0.160040 0.366530 0.294705 0.259335 -0.033073
|
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39 C 3 Z 0.366241 0.583486 -0.170148 0.033545 -0.297722
|
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40 C 3 XX -0.331301 0.191105 0.523087 0.395639 0.228870
|
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41 C 3 YY 0.365102 -0.286625 -0.350902 -0.583579 -0.054400
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42 C 3 ZZ -0.033801 0.095520 -0.172185 0.187940 -0.174470
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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 -0.486648 0.230032 0.178717 0.444200 0.445755
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46 N 4 S -0.274726 0.158471 -0.347539 0.257438 0.148923
|
|
47 N 4 S -0.523117 0.301750 -0.624763 0.519818 0.300705
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48 N 4 S 1.782715 -1.028326 2.691356 -0.852712 -0.493279
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49 N 4 X 0.000000 0.000000 0.000000 0.000000 0.000000
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50 N 4 Y 0.047236 -0.005709 0.081654 0.103000 0.095719
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51 N 4 Z -0.005743 0.040618 -0.047143 -0.095638 0.007264
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52 N 4 X 0.000000 0.000000 0.000000 0.000000 0.000000
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53 N 4 Y 0.585480 0.183502 0.830497 -0.161801 -0.725829
|
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54 N 4 Z 0.182964 0.797249 -0.479488 0.726264 -0.674923
|
|
55 N 4 XX -0.343985 0.198421 -0.564902 0.230165 0.133147
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56 N 4 YY 0.363767 0.354751 0.215112 0.120913 -0.657112
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57 N 4 ZZ -0.019782 -0.553172 0.349790 -0.351079 0.523966
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58 N 4 XY 0.000000 0.000000 0.000000 0.000000 0.000000
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59 N 4 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
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60 N 4 YZ 0.268083 0.221750 0.134678 0.368364 -0.271613
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61 N 5 S 0.274603 0.158684 -0.347539 -0.257690 0.148486
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62 N 5 S 0.522882 0.302157 -0.624763 -0.520327 0.299823
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63 N 5 S -1.781914 -1.029713 2.691356 0.853548 -0.491831
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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 0.047231 0.005745 -0.081654 0.103162 -0.095544
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66 N 5 Z 0.005711 0.040623 -0.047143 0.095626 0.007426
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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 0.585622 -0.183047 -0.830497 -0.163032 0.725553
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69 N 5 Z -0.183584 0.797107 -0.479488 -0.725118 -0.676155
|
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70 N 5 XX 0.343831 0.198689 -0.564902 -0.230391 0.132756
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71 N 5 YY -0.364043 0.354467 0.215112 -0.119798 -0.657316
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72 N 5 ZZ 0.020212 -0.553156 0.349790 0.350189 0.524561
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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 0.268255 -0.221541 -0.134678 0.367903 0.272238
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76 N 6 S 0.000123 -0.317155 -0.347539 0.000252 -0.297409
|
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77 N 6 S 0.000235 -0.603908 -0.624763 0.000510 -0.600528
|
|
78 N 6 S -0.000800 2.058040 2.691356 -0.000836 0.985109
|
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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 0.037314 0.000015 -0.000000 -0.062558 -0.000053
|
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81 N 6 Z -0.000020 0.050540 0.094286 0.000134 -0.158294
|
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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 0.902992 0.000351 0.000000 1.094517 0.000929
|
|
84 N 6 Z -0.000187 0.479737 0.958975 -0.000493 0.581395
|
|
85 N 6 XX 0.000154 -0.397111 -0.564902 0.000226 -0.265902
|
|
86 N 6 YY -0.000124 0.319973 0.417129 0.000042 -0.049899
|
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87 N 6 ZZ -0.000030 0.077137 0.147774 -0.000268 0.315801
|
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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 0.652070 0.000254 0.000000 0.839123 0.000712
|
|
91 H 7 S -0.784534 0.452544 0.708539 0.830712 0.480552
|
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92 H 7 S -0.261436 0.150805 0.279632 0.162425 0.093960
|
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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 0.621802 -0.429920 -0.540417 -0.485372 -0.358173
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95 H 7 Z -0.430210 0.124760 0.312010 0.357699 0.072873
|
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96 H 8 S 0.784182 0.453154 0.708539 -0.831526 0.479142
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97 H 8 S 0.261319 0.151008 0.279632 -0.162585 0.093684
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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 0.621468 0.430404 0.540417 -0.485980 0.357348
|
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100 H 8 Z 0.430113 0.125094 0.312010 -0.357822 0.072266
|
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101 H 9 S 0.000352 -0.905698 0.708539 0.000814 -0.959694
|
|
102 H 9 S 0.000117 -0.301813 0.279632 0.000159 -0.187645
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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 -0.123427 -0.000048 -0.000000 0.133983 0.000114
|
|
105 H 9 Z -0.000338 0.869989 -0.624020 -0.000587 0.692229
|
|
|
|
96 97 98 99
|
|
3.2562 3.2745 3.2745 3.5794
|
|
A A A A
|
|
1 C 1 S 0.000000 -0.025261 0.044003 -0.064325
|
|
2 C 1 S 0.000000 -0.081360 0.141723 -0.072196
|
|
3 C 1 S 0.000000 -0.304113 0.529739 -0.056748
|
|
4 C 1 X 0.000000 0.000000 0.000000 0.000000
|
|
5 C 1 Y 0.327217 -0.329807 0.283951 0.165920
|
|
6 C 1 Z -0.566756 0.099304 0.330261 0.095794
|
|
7 C 1 X 0.000000 0.000000 0.000000 0.000000
|
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8 C 1 Y 0.304814 -0.448358 0.323104 0.044254
|
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9 C 1 Z -0.527953 0.197734 0.448666 0.025550
|
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10 C 1 XX -0.000000 0.042949 -0.074813 -0.154074
|
|
11 C 1 YY 0.553805 0.611771 -0.026455 -0.376097
|
|
12 C 1 ZZ -0.553805 -0.654720 0.101268 0.530170
|
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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 -0.369204 0.069944 -0.814636 -0.906267
|
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16 C 2 S -0.000000 0.050739 -0.000125 -0.064325
|
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17 C 2 S -0.000000 0.163416 -0.000401 -0.072196
|
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18 C 2 S -0.000000 0.610824 -0.001500 -0.056748
|
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19 C 2 X 0.000000 0.000000 0.000000 0.000000
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20 C 2 Y -0.654434 -0.000711 -0.289307 0.000000
|
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21 C 2 Z 0.000000 -0.473955 0.001164 -0.191588
|
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22 C 2 X 0.000000 0.000000 0.000000 0.000000
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23 C 2 Y -0.609628 -0.001120 -0.455946 0.000000
|
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24 C 2 Z 0.000000 -0.581317 0.001428 -0.051101
|
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25 C 2 XX 0.000000 -0.086265 0.000212 -0.154073
|
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26 C 2 YY 0.000000 0.784447 -0.001927 0.983304
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27 C 2 ZZ -0.000000 -0.698182 0.001715 -0.829230
|
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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 0.738407 -0.001694 -0.689849 0.000000
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31 C 3 S -0.000000 -0.025477 -0.043879 -0.064325
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32 C 3 S -0.000000 -0.082056 -0.141322 -0.072196
|
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33 C 3 S -0.000000 -0.306711 -0.528239 -0.056748
|
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34 C 3 X 0.000000 0.000000 0.000000 0.000000
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35 C 3 Y 0.327217 0.331198 0.282327 -0.165920
|
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36 C 3 Z 0.566756 0.097680 -0.330744 0.095794
|
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37 C 3 X 0.000000 0.000000 0.000000 0.000000
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38 C 3 Y 0.304814 0.449939 0.320898 -0.044254
|
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39 C 3 Z 0.527953 0.195527 -0.449631 0.025550
|
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40 C 3 XX 0.000000 0.043316 0.074602 -0.154074
|
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41 C 3 YY -0.553805 0.611894 0.023449 -0.376097
|
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42 C 3 ZZ 0.553805 -0.655209 -0.098051 0.530170
|
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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
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45 C 3 YZ -0.369204 -0.073944 -0.814283 0.906267
|
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46 N 4 S 0.000000 0.155592 0.267971 -0.223492
|
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47 N 4 S 0.000000 0.301377 0.519052 -0.495919
|
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48 N 4 S -0.000001 -0.820533 -1.413178 -0.057721
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49 N 4 X 0.000000 0.000000 0.000000 0.000000
|
|
50 N 4 Y -0.137213 -0.125266 0.238169 -0.112095
|
|
51 N 4 Z -0.237660 -0.382870 0.126791 0.064718
|
|
52 N 4 X 0.000000 0.000000 0.000000 0.000000
|
|
53 N 4 Y -0.411998 -0.168590 -0.049602 0.264093
|
|
54 N 4 Z -0.713602 -0.144100 0.168823 -0.152474
|
|
55 N 4 XX 0.000000 0.136267 0.234689 0.087546
|
|
56 N 4 YY -0.628243 -0.099491 0.331673 0.332478
|
|
57 N 4 ZZ 0.628243 -0.036777 -0.566362 -0.420024
|
|
58 N 4 XY 0.000000 0.000000 0.000000 0.000000
|
|
59 N 4 XZ 0.000000 0.000000 0.000000 0.000000
|
|
60 N 4 YZ -0.418829 -0.519766 -0.559828 -0.752502
|
|
61 N 5 S -0.000000 0.154274 -0.268732 -0.223492
|
|
62 N 5 S -0.000000 0.298824 -0.520526 -0.495919
|
|
63 N 5 S 0.000001 -0.813581 1.417191 -0.057721
|
|
64 N 5 X 0.000000 0.000000 0.000000 0.000000
|
|
65 N 5 Y -0.137213 0.126434 0.237551 0.112095
|
|
66 N 5 Z 0.237660 -0.383488 -0.124909 0.064718
|
|
67 N 5 X 0.000000 0.000000 0.000000 0.000000
|
|
68 N 5 Y -0.411998 0.168345 -0.050429 -0.264093
|
|
69 N 5 Z 0.713602 -0.144928 -0.168113 -0.152474
|
|
70 N 5 XX -0.000000 0.135113 -0.235356 0.087546
|
|
71 N 5 YY 0.628243 -0.101119 -0.331180 0.332478
|
|
72 N 5 ZZ -0.628243 -0.033994 0.566535 -0.420024
|
|
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 -0.418829 0.517010 -0.562375 0.752502
|
|
76 N 6 S 0.000000 -0.309866 0.000761 -0.223492
|
|
77 N 6 S 0.000000 -0.600201 0.001474 -0.495919
|
|
78 N 6 S -0.000000 1.634114 -0.004013 -0.057721
|
|
79 N 6 X 0.000000 0.000000 0.000000 0.000000
|
|
80 N 6 Y 0.274426 0.001120 0.455839 -0.000000
|
|
81 N 6 Z 0.000000 -0.165200 0.000406 -0.129436
|
|
82 N 6 X 0.000000 0.000000 0.000000 0.000000
|
|
83 N 6 Y 0.823996 0.000594 0.241778 0.000000
|
|
84 N 6 Z -0.000000 0.147280 -0.000362 0.304948
|
|
85 N 6 XX 0.000000 -0.271380 0.000667 0.087546
|
|
86 N 6 YY 0.000000 0.880813 -0.002163 -0.796275
|
|
87 N 6 ZZ -0.000000 -0.609432 0.001497 0.708729
|
|
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 0.837657 0.000827 0.336772 0.000000
|
|
91 H 7 S -0.000000 -0.298873 -0.514739 0.538754
|
|
92 H 7 S -0.000000 -0.115099 -0.198232 0.042247
|
|
93 H 7 X 0.000000 0.000000 0.000000 0.000000
|
|
94 H 7 Y 0.133805 -0.038181 0.410142 -0.277471
|
|
95 H 7 Z 0.231757 -0.455200 0.040306 0.160198
|
|
96 H 8 S 0.000000 -0.296341 0.516201 0.538754
|
|
97 H 8 S 0.000000 -0.114124 0.198795 0.042247
|
|
98 H 8 X 0.000000 0.000000 0.000000 0.000000
|
|
99 H 8 Y 0.133805 0.040195 0.409949 0.277471
|
|
100 H 8 Z -0.231757 -0.455393 -0.038070 0.160198
|
|
101 H 9 S 0.000000 0.595213 -0.001462 0.538754
|
|
102 H 9 S 0.000000 0.229223 -0.000563 0.042247
|
|
103 H 9 X 0.000000 0.000000 0.000000 0.000000
|
|
104 H 9 Y -0.267610 0.001174 0.477922 -0.000000
|
|
105 H 9 Z -0.000000 -0.387420 0.000952 -0.320396
|
|
...... END OF RHF CALCULATION ......
|
|
STEP CPU TIME = 1.37 TOTAL CPU TIME = 3.5 ( 0.1 MIN)
|
|
TOTAL WALL CLOCK TIME= 3.8 SECONDS, CPU UTILIZATION IS 91.38%
|
|
|
|
----------------------------------------------------------------
|
|
PROPERTY VALUES FOR THE RHF SELF-CONSISTENT FIELD WAVEFUNCTION
|
|
----------------------------------------------------------------
|
|
|
|
---------------------------------------
|
|
MULLIKEN AND LOWDIN POPULATION ANALYSES
|
|
---------------------------------------
|
|
|
|
----- POPULATIONS IN EACH AO -----
|
|
MULLIKEN LOWDIN
|
|
1 C 1 S 2.00361 1.87152
|
|
2 C 1 S 0.69514 0.49826
|
|
3 C 1 S 0.34065 0.26658
|
|
4 C 1 X 0.44085 0.39679
|
|
5 C 1 Y 0.74635 0.65979
|
|
6 C 1 Z 0.73217 0.64925
|
|
7 C 1 X 0.32439 0.36649
|
|
8 C 1 Y 0.15508 0.31110
|
|
9 C 1 Z 0.10711 0.28568
|
|
10 C 1 XX 0.04095 0.08189
|
|
11 C 1 YY 0.01387 0.19893
|
|
12 C 1 ZZ 0.01451 0.20928
|
|
13 C 1 XY 0.02414 0.02612
|
|
14 C 1 XZ 0.05895 0.04951
|
|
15 C 1 YZ 0.00000 0.13103
|
|
16 C 2 S 2.00361 1.87132
|
|
17 C 2 S 0.69514 0.49821
|
|
18 C 2 S 0.34065 0.26646
|
|
19 C 2 X 0.44085 0.39679
|
|
20 C 2 Y 0.72508 0.64142
|
|
21 C 2 Z 0.75344 0.66714
|
|
22 C 2 X 0.32439 0.36649
|
|
23 C 2 Y 0.08312 0.27390
|
|
24 C 2 Z 0.17907 0.32311
|
|
25 C 2 XX 0.04375 0.08198
|
|
26 C 2 YY 0.02666 0.22990
|
|
27 C 2 ZZ 0.02895 0.21180
|
|
28 C 2 XY 0.00970 0.06121
|
|
29 C 2 XZ 0.04336 0.01442
|
|
30 C 2 YZ 0.00000 0.08759
|
|
31 C 3 S 2.00361 1.87152
|
|
32 C 3 S 0.69514 0.49826
|
|
33 C 3 S 0.34065 0.26658
|
|
34 C 3 X 0.44085 0.39679
|
|
35 C 3 Y 0.74635 0.65979
|
|
36 C 3 Z 0.73217 0.64925
|
|
37 C 3 X 0.32439 0.36649
|
|
38 C 3 Y 0.15508 0.31110
|
|
39 C 3 Z 0.10711 0.28568
|
|
40 C 3 XX 0.04095 0.08189
|
|
41 C 3 YY 0.01387 0.19893
|
|
42 C 3 ZZ 0.01451 0.20928
|
|
43 C 3 XY 0.02414 0.02612
|
|
44 C 3 XZ 0.05895 0.04951
|
|
45 C 3 YZ 0.00000 0.13103
|
|
46 N 4 S 2.00368 1.89472
|
|
47 N 4 S 0.77197 0.56626
|
|
48 N 4 S 0.78299 0.39474
|
|
49 N 4 X 0.63272 0.57964
|
|
50 N 4 Y 0.88939 0.82637
|
|
51 N 4 Z 0.78687 0.72280
|
|
52 N 4 X 0.54747 0.55166
|
|
53 N 4 Y 0.53829 0.55119
|
|
54 N 4 Z 0.36966 0.44131
|
|
55 N 4 XX 0.01491 0.14690
|
|
56 N 4 YY 0.00809 0.17837
|
|
57 N 4 ZZ 0.00682 0.19433
|
|
58 N 4 XY 0.00536 0.00819
|
|
59 N 4 XZ 0.01034 0.00989
|
|
60 N 4 YZ 0.00000 0.02484
|
|
61 N 5 S 2.00368 1.89472
|
|
62 N 5 S 0.77197 0.56626
|
|
63 N 5 S 0.78299 0.39474
|
|
64 N 5 X 0.63272 0.57964
|
|
65 N 5 Y 0.88939 0.82637
|
|
66 N 5 Z 0.78687 0.72280
|
|
67 N 5 X 0.54747 0.55166
|
|
68 N 5 Y 0.53829 0.55119
|
|
69 N 5 Z 0.36966 0.44131
|
|
70 N 5 XX 0.01491 0.14690
|
|
71 N 5 YY 0.00809 0.17837
|
|
72 N 5 ZZ 0.00682 0.19433
|
|
73 N 5 XY 0.00536 0.00819
|
|
74 N 5 XZ 0.01034 0.00989
|
|
75 N 5 YZ 0.00000 0.02484
|
|
76 N 6 S 2.00368 1.89352
|
|
77 N 6 S 0.77197 0.56346
|
|
78 N 6 S 0.78299 0.39327
|
|
79 N 6 X 0.63272 0.57964
|
|
80 N 6 Y 0.73561 0.65941
|
|
81 N 6 Z 0.94065 0.89142
|
|
82 N 6 X 0.54747 0.55166
|
|
83 N 6 Y 0.28535 0.38338
|
|
84 N 6 Z 0.62260 0.61455
|
|
85 N 6 XX 0.00566 0.14562
|
|
86 N 6 YY 0.00648 0.19130
|
|
87 N 6 ZZ 0.00463 0.16429
|
|
88 N 6 XY 0.00755 0.01073
|
|
89 N 6 XZ 0.02120 0.00734
|
|
90 N 6 YZ 0.00000 0.03985
|
|
91 H 7 S 0.76473 0.60826
|
|
92 H 7 S 0.13859 0.23244
|
|
93 H 7 X 0.00373 0.01172
|
|
94 H 7 Y 0.01878 0.03717
|
|
95 H 7 Z 0.00780 0.01849
|
|
96 H 8 S 0.76473 0.60826
|
|
97 H 8 S 0.13859 0.23244
|
|
98 H 8 X 0.00373 0.01172
|
|
99 H 8 Y 0.01878 0.03717
|
|
100 H 8 Z 0.00780 0.01849
|
|
101 H 9 S 0.76473 0.61460
|
|
102 H 9 S 0.13859 0.23290
|
|
103 H 9 X 0.00373 0.01172
|
|
104 H 9 Y 0.00232 0.00956
|
|
105 H 9 Z 0.02426 0.04702
|
|
|
|
----- MULLIKEN ATOMIC OVERLAP POPULATIONS -----
|
|
(OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2)
|
|
|
|
1 2 3 4 5
|
|
|
|
1 4.3895773
|
|
2 -0.0892527 4.3895773
|
|
3 -0.0892527 -0.0892527 4.3895773
|
|
4 0.5327807 0.5327807 -0.0161991 6.5032351
|
|
5 -0.0161991 0.5327807 0.5327807 -0.0634639 6.5032351
|
|
6 0.5327807 -0.0161991 0.5327807 -0.0634638 -0.0634638
|
|
7 0.0031555 0.0031555 0.4310331 -0.0002491 -0.0284162
|
|
8 0.4310331 0.0031555 0.0031555 -0.0284162 -0.0002491
|
|
9 0.0031555 0.4310331 0.0031555 -0.0284162 -0.0284162
|
|
|
|
6 7 8 9
|
|
|
|
6 6.5032351
|
|
7 -0.0284162 0.5537783
|
|
8 -0.0284162 -0.0002037 0.5537783
|
|
9 -0.0002491 -0.0002037 -0.0002037 0.5537783
|
|
|
|
TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS
|
|
ATOM MULL.POP. CHARGE LOW.POP. CHARGE
|
|
1 C 5.697778 0.302222 6.002217 -0.002217
|
|
2 C 5.697778 0.302222 5.991744 0.008256
|
|
3 C 5.697778 0.302222 6.002217 -0.002217
|
|
4 N 7.368588 -0.368588 7.091205 -0.091205
|
|
5 N 7.368588 -0.368588 7.091205 -0.091205
|
|
6 N 7.368588 -0.368588 7.089438 -0.089438
|
|
7 H 0.933633 0.066367 0.908081 0.091919
|
|
8 H 0.933633 0.066367 0.908081 0.091919
|
|
9 H 0.933634 0.066366 0.915812 0.084188
|
|
|
|
MULLIKEN SPHERICAL HARMONIC POPULATIONS
|
|
ATOM S P D F G H I TOTAL
|
|
1 C 3.04 2.51 0.15 0.00 0.00 0.00 0.00 5.70
|
|
2 C 3.04 2.51 0.15 0.00 0.00 0.00 0.00 5.70
|
|
3 C 3.04 2.51 0.15 0.00 0.00 0.00 0.00 5.70
|
|
4 N 3.56 3.76 0.05 0.00 0.00 0.00 0.00 7.37
|
|
5 N 3.56 3.76 0.05 0.00 0.00 0.00 0.00 7.37
|
|
6 N 3.56 3.76 0.05 0.00 0.00 0.00 0.00 7.37
|
|
7 H 0.90 0.03 0.00 0.00 0.00 0.00 0.00 0.93
|
|
8 H 0.90 0.03 0.00 0.00 0.00 0.00 0.00 0.93
|
|
9 H 0.90 0.03 0.00 0.00 0.00 0.00 0.00 0.93
|
|
|
|
-------------------------------
|
|
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 4 1.334 1.487 1 5 2.664 0.068 1 6 1.334 1.487
|
|
1 8 1.081 0.988 2 4 1.334 1.487 2 5 1.334 1.487
|
|
2 6 2.664 0.068 2 9 1.081 0.988 3 4 2.664 0.068
|
|
3 5 1.334 1.487 3 6 1.334 1.487 3 7 1.081 0.988
|
|
|
|
TOTAL BONDED FREE
|
|
ATOM VALENCE VALENCE VALENCE
|
|
1 C 4.047 4.047 -0.000
|
|
2 C 4.047 4.047 -0.000
|
|
3 C 4.047 4.047 0.000
|
|
4 N 3.034 3.034 0.000
|
|
5 N 3.034 3.034 -0.000
|
|
6 N 3.034 3.034 -0.000
|
|
7 H 0.995 0.995 0.000
|
|
8 H 0.995 0.995 -0.000
|
|
9 H 0.995 0.995 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 = 0.01 TOTAL CPU TIME = 3.5 ( 0.1 MIN)
|
|
TOTAL WALL CLOCK TIME= 3.9 SECONDS, CPU UTILIZATION IS 90.70%
|
|
|
|
---------------------------
|
|
COUPLED CLUSTER CALCULATION
|
|
---------------------------
|
|
CCTYP =CR-CCL
|
|
TOTAL NUMBER OF MOS = 99
|
|
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 = 99
|
|
TOTAL NUMBER OF MOLECULAR ORBITALS = 99
|
|
TOTAL NUMBER OF ATOMIC ORBITALS = 105
|
|
THRESHOLD FOR KEEPING TRANSFORMED 2E- INTEGRALS = 1.000E-09
|
|
AO INTEGRALS WILL BE READ IN FROM DISK...
|
|
EVALUATING THE FROZEN CORE ENERGY...
|
|
----- FROZEN CORE ENERGY = -335.7971738208
|
|
|
|
PLAN A: REQUIREMENTS FOR FULLY IN-MEMORY TRANSFORMATION:
|
|
# OF WORDS AVAILABLE = 40000000
|
|
# OF WORDS NEEDED = 54457562
|
|
|
|
PLAN B: REQUIREMENTS FOR THE SEGMENTED TRANSFORMATION:
|
|
MINIMUM= 699662 WORDS FOR 1 MOLECULAR ORBITAL PER PASS
|
|
MAXIMUM= 54457562 WORDS FOR ALL MOLECULAR ORBITALS IN 1 PASS
|
|
( 584325 EXTRA WORDS INCLUDES 1 EXTRA ORBITAL/PASS)
|
|
THIS RUN USES= 27578612 WORDS,
|
|
DISTRIBUTING 2 PASSES EACH CONTAINING 47 ORBITALS OVER 1 PROCESSORS.
|
|
|
|
CHOOSING SEGMENTED PARTIAL TRANSFORMATION...
|
|
PASS # 1 TOOK 2.41 SECONDS.
|
|
PASS # 2 TOOK 2.92 SECONDS.
|
|
TOTAL NUMBER OF TRANSFORMED 2E- INTEGRALS KEPT = 4466636
|
|
... END OF INTEGRAL TRANSFORMATION ...
|
|
STEP CPU TIME = 5.44 TOTAL CPU TIME = 8.9 ( 0.1 MIN)
|
|
TOTAL WALL CLOCK TIME= 9.4 SECONDS, CPU UTILIZATION IS 95.52%
|
|
|
|
CCTYP=CR-CCL CALCULATION REQUIRES CONVERGED GROUND STATE CCSD AMPLTUDES.
|
|
|
|
-----------------------
|
|
COUPLED-CLUSTER PROGRAM
|
|
-----------------------
|
|
|
|
-------------------------------------------------------
|
|
P.PIECUCH, S.A.KUCHARSKI, M.WLOCH, K.KOWALSKI, M.MUSIAL
|
|
-------------------------------------------------------
|
|
|
|
*****************************************************************
|
|
THE FOLLOWING PAPERS SHOULD BE CITED WHEN USING COUPLED-CLUSTER
|
|
OPTIONS:
|
|
|
|
CCTYP = LCCD, CCD, CCSD, CCSD(T)
|
|
P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL,
|
|
COMP. PHYS. COMMUN. 149, 71-96 (2002).
|
|
|
|
CCTYP = R-CC, CR-CC, CCSD(TQ), CR-CC(Q)
|
|
P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL,
|
|
COMP. PHYS. COMMUN. 149, 71-96 (2002);
|
|
K. KOWALSKI AND P. PIECUCH, J. CHEM. PHYS. 113, 18-35 (2000);
|
|
K. KOWALSKI AND P. PIECUCH, J. CHEM. PHYS. 113, 5644-5652 (2000).
|
|
|
|
CCTYP = EOM-CCSD, CR-EOM
|
|
P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL,
|
|
COMP. PHYS. COMMUN. 149, 71-96 (2002);
|
|
K. KOWALSKI AND P. PIECUCH, J. CHEM. PHYS. 120, 1715-1738 (2004);
|
|
M. WLOCH, J.R. GOUR, K. KOWALSKI, AND P. PIECUCH,
|
|
J. CHEM. PHYS. 122, 214107-1 - 214107-15 (2005).
|
|
|
|
CCTYP = CR-CCL
|
|
P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL,
|
|
COMP. PHYS. COMMUN. 149, 71-96 (2002);
|
|
P. PIECUCH AND M. WLOCH, J. CHEM. PHYS. 123,
|
|
224105-1 - 224105-10 (2005).
|
|
|
|
CCTYP = CR-EOML
|
|
P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL,
|
|
COMP. PHYS. COMMUN. 149, 71-96 (2002);
|
|
P. PIECUCH, J. R. GOUR, AND M. WLOCH,
|
|
INT. J. QUANTUM CHEM. 109, 3268-3304 (2009);
|
|
K. KOWALSKI AND P. PIECUCH,
|
|
J. CHEM. PHYS. 120, 1715-1738 (2004).
|
|
|
|
IN ADDITION, THE USE OF CCPRP=.TRUE. IN $CCINP AND/OR THE USE
|
|
OF CCPRPE=.TRUE. IN $EOMINP SHOULD REFERENCE
|
|
|
|
M. WLOCH, J.R. GOUR, K. KOWALSKI, AND P. PIECUCH,
|
|
J. CHEM. PHYS. 122, 214107-1 - 214107-15 (2005).
|
|
*****************************************************************
|
|
|
|
|
|
THE FOLLOWING CALCULATIONS WILL BE PERFORMED:
|
|
CCSD
|
|
|
|
THE FOLLOWING ENERGY WILL BE CONSIDERED THE HIGHEST LEVEL: CCSD
|
|
THE AVAILABLE REPLICATED MEMORY IS 40000000 WORDS.
|
|
CONVERGENCE THRESHOLD: 1.0E-07
|
|
MAXIMUM NUMBER OF ITERATIONS: 30
|
|
|
|
MEMORY TO BE USED IN CC INTEGRAL SORTING IS 37519608 WORDS.
|
|
THE MINIMUM MEMORY TO ACCOMPLISH SORTING IS 7622832 WORDS.
|
|
4466636 NON-ZERO TRANSFORMED 2E- INTEGRALS WERE SORTED INTO FILE 72:
|
|
3656 [IJ|KL] TYPE, 67329 [AJ|KL] TYPE,
|
|
175551 [AB|IJ] TYPE, 322424 [IA|BJ] TYPE,
|
|
1683268 [AB|CI] TYPE, 2214408 [AB|CD] TYPE.
|
|
TRANSFORMED INTEGRAL FILE 9 WAS READ 3 TIMES.
|
|
....... DONE WITH CC INTEGRAL PREPARATION .......
|
|
STEP CPU TIME = 1.42 TOTAL CPU TIME = 10.4 ( 0.2 MIN)
|
|
TOTAL WALL CLOCK TIME= 10.8 SECONDS, CPU UTILIZATION IS 96.02%
|
|
|
|
MEMORY REQUIRED FOR THE CCSD ITERATIONS IS 13392126 WORDS.
|
|
ITER: 1 CCSD CORR. ENERGY: -0.8410464215 CONV.: 1.5353E-02
|
|
ITER: 2 CCSD CORR. ENERGY: -0.8614132870 CONV.: -8.1608E-03
|
|
ITER: 3 CCSD CORR. ENERGY: -0.8623505926 CONV.: -2.0590E-03
|
|
ITER: 4 CCSD CORR. ENERGY: -0.8641951024 CONV.: -2.7292E-02
|
|
ITER: 5 CCSD CORR. ENERGY: -0.8642524232 CONV.: -2.7133E-02
|
|
ITER: 6 CCSD CORR. ENERGY: -0.8647272024 CONV.: -2.6019E-02
|
|
ITER: 7 CCSD CORR. ENERGY: -0.8693659991 CONV.: -1.2951E-02
|
|
ITER: 8 CCSD CORR. ENERGY: -0.8739717188 CONV.: 6.5739E-04
|
|
ITER: 9 CCSD CORR. ENERGY: -0.8737718145 CONV.: -1.1751E-04
|
|
ITER: 10 CCSD CORR. ENERGY: -0.8738152334 CONV.: 5.0309E-05
|
|
ITER: 11 CCSD CORR. ENERGY: -0.8738156488 CONV.: -9.6398E-06
|
|
ITER: 12 CCSD CORR. ENERGY: -0.8738201756 CONV.: 5.5098E-06
|
|
ITER: 13 CCSD CORR. ENERGY: -0.8738196621 CONV.: 1.6413E-06
|
|
ITER: 14 CCSD CORR. ENERGY: -0.8738197942 CONV.: -3.9330E-07
|
|
ITER: 15 CCSD CORR. ENERGY: -0.8738198338 CONV.: 2.2181E-07
|
|
ITER: 16 CCSD CORR. ENERGY: -0.8738198571 CONV.: 1.1712E-07
|
|
ITER: 17 CCSD CORR. ENERGY: -0.8738198802 CONV.: 6.5879E-08
|
|
ITER: 18 CCSD CORR. ENERGY: -0.8738198855 CONV.: 6.5879E-08
|
|
|
|
THE CCSD ITERATIONS HAVE CONVERGED
|
|
|
|
MBPT(2) CORRELATION ENERGY: -0.8505192640
|
|
CCSD CORRELATION ENERGY: -0.8738198855
|
|
|
|
T1 DIAGNOSTIC = 0.01696429
|
|
NORM OF THE T1 VECTOR= 0.09291723
|
|
NORM OF THE T2 VECTOR= 0.50619208
|
|
|
|
THE FIVE LARGEST T1 AMPLITUDES ARE:
|
|
T1 AMPLITUDE IS -0.048353 FOR I= 20 -> A= 23
|
|
T1 AMPLITUDE IS 0.048353 FOR I= 21 -> A= 22
|
|
T1 AMPLITUDE IS -0.018462 FOR I= 20 -> A= 38
|
|
T1 AMPLITUDE IS -0.018462 FOR I= 21 -> A= 39
|
|
T1 AMPLITUDE IS -0.017543 FOR I= 16 -> A= 34
|
|
|
|
THE FIVE LARGEST SPIN-UNIQUE T2 AMPLITUDES ARE:
|
|
T2 AMPLITUDE IS -0.083286 FOR I,J= 21 21 -> A,B= 22 22
|
|
T2 AMPLITUDE IS -0.083286 FOR I,J= 20 20 -> A,B= 23 23
|
|
T2 AMPLITUDE IS 0.050121 FOR I,J= 20 21 -> A,B= 22 23
|
|
T2 AMPLITUDE IS 0.038073 FOR I,J= 16 21 -> A,B= 22 27
|
|
T2 AMPLITUDE IS -0.038073 FOR I,J= 16 20 -> A,B= 23 27
|
|
PRINTED T2(I-ALPHA,J-BETA -> A-ALPHA,B-BETA) VALUES
|
|
EQUAL T2(J-ALPHA,I-BETA -> B-ALPHA,A-BETA) AMPLITUDES.
|
|
|
|
....... DONE WITH CC AMPLITUDE ITERATIONS .......
|
|
STEP CPU TIME = 53.04 TOTAL CPU TIME = 63.4 ( 1.1 MIN)
|
|
TOTAL WALL CLOCK TIME= 64.2 SECONDS, CPU UTILIZATION IS 98.78%
|
|
|
|
SUMMARY OF RESULTS
|
|
|
|
REFERENCE ENERGY: -278.7173194035
|
|
MBPT(2) ENERGY: -279.5678386675 CORR.E= -0.8505192640
|
|
CCSD ENERGY: -279.5911392890 CORR.E= -0.8738198855
|
|
|
|
THE GROUND STATE CCSD HAS CONVERGED, NOW ENTERING THE EOMCCSD PROGRAM TO
|
|
CALCULATE EXCITED STATE(S) AND/OR PROPERTIES AND/OR CR-CC(2,3) ENERGIES...
|
|
|
|
|
|
--------------------------
|
|
EQUATION-OF-MOTION PROGRAM
|
|
--------------------------
|
|
|
|
-------------------------------------------------------
|
|
K.KOWALSKI, M.WLOCH, P.PIECUCH, S.A.KUCHARSKI, M.MUSIAL
|
|
-------------------------------------------------------
|
|
|
|
CARRYING OUT CR-CCL CALCULATION.
|
|
MEMORY REQUIRED FOR EOMCCSD INTERMEDIATES (INTQUA ) IS 8962902 WORDS.
|
|
MEMORY REQUIRED FOR EOMCCSD INTERMEDIATES (INTRIPL) IS 16081182 WORDS.
|
|
MEMORY REQUIRED FOR EOMCCSD INTERMEDIATES (INTRIP ) IS 9226152 WORDS.
|
|
THERE IS ENOUGH MEMORY TO RUN THE MORE EFFICIENT INTRIPL INSTEAD OF INTRIP.
|
|
MEMORY REQUIRED FOR EOMCCSD INTERMEDIATES (INTRIH ) IS 9489402 WORDS.
|
|
MEMORY USAGE BY WDEX: 8962902 NEEDED, 39999907 AVAILABLE
|
|
MEMORY USAGE BY INTQUAT2: 11700702 NEEDED, 39999907 AVAILABLE
|
|
MEMORY USAGE BY BAR3: 3046680 NEEDED, 39999907 AVAILABLE
|
|
MEMORY USAGE BY DENR3: 1915437 NEEDED, 39999907 AVAILABLE
|
|
MEMORY USAGE BY DENCI3: 1909035 NEEDED, 39999907 AVAILABLE
|
|
MEMORY USAGE BY EXTIB: 4107870 NEEDED, 39999907 AVAILABLE
|
|
MEMORY USAGE BY LAMBDIIS: 18556033 NEEDED, 39999907 AVAILABLE
|
|
|
|
SOLVING FOR THE GROUND STATE'S LAMBDA VECTOR (LEFT EIGENSTATE) USING DIIS
|
|
|
|
ITR CONVERG.
|
|
1 0.036201432
|
|
2 0.006968982
|
|
3 0.002939880
|
|
4 0.001024447
|
|
5 0.000455082
|
|
6 0.000220317
|
|
7 0.000085780
|
|
8 0.000013479
|
|
9 0.000005166
|
|
10 0.000002204
|
|
11 0.000000848
|
|
12 0.000000269
|
|
13 0.000000112
|
|
14 0.000000057
|
|
SYMMETRY OF THE GROUND STATE LEFT EIGENSTATE: A
|
|
THE LARGEST LA1 AND LA2 AMPLITUDES FOR THIS ROOT ARE
|
|
LA2= -0.0777736262 FOR I,J -> A,B = 14 14 17 17
|
|
LA2= -0.0777736271 FOR I,J -> A,B = 15 15 16 16
|
|
MEMORY USAGE BY DAVPR: 13075687 NEEDED, 39999907 AVAILABLE
|
|
MEMORY USAGE BY D.M. CALC.: 6057741 NEEDED, 39999907 AVAILABLE
|
|
|
|
|
|
GROUND STATE CCSD PROPERTIES
|
|
----------------------------
|
|
|
|
X-COMPONENT Y-COMPONENT Z-COMPONENT
|
|
----------- ----------- -----------
|
|
---------------------------------------------------------------------
|
|
CCSD DIPOLE MOM. 0.000000000 0.000000000 0.000000014
|
|
---------------------------------------------------------------------
|
|
THE LEFT/RIGHT NATURAL ORBITALS HAVE OCCUPATION NUMBERS
|
|
1.9822 1.9787 1.9787 1.9690 1.9690 1.9683 1.9593 1.9611 1.9611 1.9476
|
|
1.9606 1.9539 1.9539 1.9204 1.9204 0.0679 0.0679 0.0218 0.0195 0.0195
|
|
0.0430 0.0252 0.0252 0.0093 0.0098 0.0322 0.0322 0.0066 0.0071 0.0071
|
|
0.0027 0.0071 0.0071 0.0131 0.0131 0.0001 0.0001 0.0270 0.0198 0.0115
|
|
0.0063 0.0063 0.0071 0.0046 0.0046 0.0074 0.0002 0.0002 0.0007 0.0078
|
|
0.0061 0.0061 0.0002 0.0054 0.0054 0.0013 0.0009 0.0009 0.0023 0.0031
|
|
0.0031 0.0023 0.0003 0.0003 0.0006 0.0013 0.0013 0.0007 0.0007 0.0008
|
|
0.0012 0.0012 0.0019 0.0019 0.0031 0.0031 0.0004 0.0015 0.0015 0.0015
|
|
0.0006 0.0006 0.0030 0.0009 0.0012 0.0012 0.0001 0.0027 0.0027 0.0005
|
|
0.0004 0.0004 0.0002
|
|
THERE ARE 12.00 UNCORRELATED E- IN FILLED ORBITALS
|
|
THERE ARE 29.38 REAL E- IN PRINCIPAL NATURAL ORBITALS ( 0.0 IMAG. E-)
|
|
THERE ARE 0.62 REAL E- IN SECONDARY NATURAL ORBITALS ( 0.0 IMAG. E-)
|
|
SAVING DENSITY MATRIX FOR STATE IROOT= 1 0 FOR PROPERTIES.
|
|
|
|
RIGHT EOM-CC NATURAL ORBITALS
|
|
-----------------------------
|
|
NOTE: LEFT NATURAL ORBITALS ARE NOT IDENTICAL TO THE RIGHT,
|
|
BUT ARE NOT PRINTED OUT.
|
|
|
|
1 2 3 4 5
|
|
2.0000 2.0000 2.0000 2.0000 2.0000
|
|
A A A A A
|
|
1 C 1 S 0.000032 0.000031 0.000257 -0.380636 0.723740
|
|
2 C 1 S -0.000034 -0.000033 0.000274 -0.001333 0.002534
|
|
3 C 1 S 0.001269 0.001230 0.002950 0.001596 -0.003032
|
|
4 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
5 C 1 Y -0.000019 -0.000034 -0.000019 -0.000175 0.000200
|
|
6 C 1 Z -0.000029 -0.000001 -0.000011 0.000026 0.000182
|
|
7 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
8 C 1 Y 0.000459 0.001540 0.001220 0.000220 -0.000246
|
|
9 C 1 Z 0.001529 -0.000415 0.000704 -0.000035 -0.000228
|
|
10 C 1 XX 0.000122 0.000118 0.000242 0.000308 -0.000585
|
|
11 C 1 YY 0.000358 -0.000307 0.000142 -0.000252 0.000172
|
|
12 C 1 ZZ -0.000481 0.000189 -0.000384 -0.000056 0.000413
|
|
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 -0.000033 0.000404 0.000526 0.000141 -0.000063
|
|
16 C 2 S 0.000011 -0.000044 0.000257 0.817625 -0.031995
|
|
17 C 2 S -0.000012 0.000046 0.000274 0.002863 -0.000112
|
|
18 C 2 S 0.000431 -0.001714 0.002950 -0.003424 0.000134
|
|
19 C 2 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
20 C 2 Y 0.000021 0.000005 -0.000000 -0.000005 -0.000124
|
|
21 C 2 Z 0.000010 -0.000041 0.000022 -0.000298 0.000012
|
|
22 C 2 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
23 C 2 Y -0.001526 -0.000383 0.000000 0.000006 0.000159
|
|
24 C 2 Z -0.000394 0.001570 -0.001409 0.000368 -0.000014
|
|
25 C 2 XX 0.000041 -0.000165 0.000242 -0.000661 0.000026
|
|
26 C 2 YY -0.000083 0.000332 -0.000647 0.000452 -0.000018
|
|
27 C 2 ZZ 0.000042 -0.000167 0.000405 0.000209 -0.000008
|
|
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 -0.000608 -0.000153 0.000000 0.000007 0.000191
|
|
31 C 3 S -0.000043 0.000012 0.000257 -0.435991 -0.691852
|
|
32 C 3 S 0.000045 -0.000013 0.000274 -0.001527 -0.002423
|
|
33 C 3 S -0.001700 0.000484 0.002950 0.001828 0.002899
|
|
34 C 3 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
35 C 3 Y -0.000032 0.000021 0.000019 0.000190 0.000185
|
|
36 C 3 Z 0.000026 0.000013 -0.000011 0.000012 -0.000183
|
|
37 C 3 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
38 C 3 Y 0.001132 -0.001141 -0.001220 -0.000239 -0.000228
|
|
39 C 3 Z -0.001152 -0.001089 0.000704 -0.000018 0.000230
|
|
40 C 3 XX -0.000164 0.000047 0.000242 0.000352 0.000559
|
|
41 C 3 YY -0.000171 -0.000440 0.000142 -0.000265 -0.000152
|
|
42 C 3 ZZ 0.000334 0.000394 -0.000384 -0.000088 -0.000408
|
|
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 0.000162 -0.000372 -0.000526 -0.000146 -0.000052
|
|
46 N 4 S 0.786712 -0.224092 0.578440 -0.000089 -0.000142
|
|
47 N 4 S 0.002475 -0.000705 0.001862 0.000080 0.000126
|
|
48 N 4 S -0.006613 0.001884 -0.005557 -0.000084 -0.000129
|
|
49 N 4 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
50 N 4 Y 0.001594 -0.000392 0.001059 0.000073 0.000009
|
|
51 N 4 Z -0.000882 0.000359 -0.000611 0.000068 -0.000075
|
|
52 N 4 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
53 N 4 Y -0.001567 0.000216 -0.001793 -0.000599 -0.000170
|
|
54 N 4 Z 0.000764 -0.000617 0.001035 -0.000465 0.000610
|
|
55 N 4 XX -0.000195 0.000055 -0.000231 0.000146 0.000232
|
|
56 N 4 YY 0.000122 0.000056 -0.000005 -0.000109 -0.000073
|
|
57 N 4 ZZ 0.000073 -0.000111 0.000236 -0.000037 -0.000158
|
|
58 N 4 XY 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
59 N 4 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
60 N 4 YZ 0.000015 0.000056 0.000242 -0.000048 -0.000009
|
|
61 N 5 S -0.587415 -0.569269 0.578449 -0.000078 0.000148
|
|
62 N 5 S -0.001848 -0.001791 0.001862 0.000070 -0.000132
|
|
63 N 5 S 0.004938 0.004785 -0.005557 -0.000073 0.000135
|
|
64 N 5 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
65 N 5 Y 0.001220 0.001099 -0.001059 -0.000072 0.000015
|
|
66 N 5 Z 0.000608 0.000734 -0.000611 0.000074 0.000069
|
|
67 N 5 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
68 N 5 Y -0.001279 -0.000931 0.001793 0.000584 -0.000217
|
|
69 N 5 Z -0.000382 -0.000905 0.001035 -0.000511 -0.000572
|
|
70 N 5 XX 0.000145 0.000141 -0.000231 0.000128 -0.000242
|
|
71 N 5 YY -0.000134 -0.000008 -0.000005 -0.000103 0.000082
|
|
72 N 5 ZZ -0.000012 -0.000133 0.000236 -0.000025 0.000161
|
|
73 N 5 XY 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
74 N 5 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
75 N 5 YZ 0.000040 -0.000042 -0.000242 0.000047 -0.000013
|
|
76 N 6 S -0.199283 0.793348 0.578456 0.000168 -0.000007
|
|
77 N 6 S -0.000627 0.002496 0.001862 -0.000148 0.000006
|
|
78 N 6 S 0.001675 -0.006669 -0.005557 0.000150 -0.000006
|
|
79 N 6 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
80 N 6 Y 0.000116 0.000029 -0.000000 -0.000004 -0.000113
|
|
81 N 6 Z -0.000462 0.001837 0.001223 -0.000054 0.000002
|
|
82 N 6 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
83 N 6 Y -0.000430 -0.000108 0.000000 0.000032 0.000829
|
|
84 N 6 Z 0.000441 -0.001754 -0.002071 0.000533 -0.000021
|
|
85 N 6 XX 0.000049 -0.000196 -0.000231 -0.000273 0.000011
|
|
86 N 6 YY -0.000024 0.000097 0.000357 0.000170 -0.000007
|
|
87 N 6 ZZ -0.000025 0.000099 -0.000126 0.000103 -0.000004
|
|
88 N 6 XY 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
89 N 6 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
90 N 6 YZ 0.000112 0.000028 -0.000000 0.000003 0.000070
|
|
91 H 7 S 0.000002 -0.000001 -0.000275 0.000212 0.000336
|
|
92 H 7 S -0.000518 0.000148 0.000216 -0.000429 -0.000681
|
|
93 H 7 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
94 H 7 Y -0.000007 0.000152 0.000143 -0.000121 -0.000209
|
|
95 H 7 Z 0.000095 0.000233 -0.000082 0.000087 0.000110
|
|
96 H 8 S -0.000001 -0.000001 -0.000275 0.000185 -0.000351
|
|
97 H 8 S 0.000387 0.000375 0.000216 -0.000374 0.000712
|
|
98 H 8 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
99 H 8 Y 0.000066 -0.000137 -0.000143 0.000105 -0.000217
|
|
100 H 8 Z -0.000194 0.000160 -0.000082 0.000078 -0.000116
|
|
101 H 9 S -0.000000 0.000002 -0.000275 -0.000397 0.000016
|
|
102 H 9 S 0.000131 -0.000523 0.000216 0.000805 -0.000032
|
|
103 H 9 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
104 H 9 Y 0.000280 0.000070 -0.000000 -0.000001 -0.000017
|
|
105 H 9 Z 0.000014 -0.000054 0.000165 0.000279 -0.000011
|
|
|
|
6 7 8 9 10
|
|
2.0000 1.9822 1.9787 1.9787 1.9690
|
|
A A A A A
|
|
1 C 1 S 0.578766 -0.010761 -0.003306 0.010882 0.002344
|
|
2 C 1 S 0.002374 0.166921 0.049197 -0.161966 -0.141810
|
|
3 C 1 S -0.000206 0.053017 0.024807 -0.081669 -0.096185
|
|
4 C 1 X 0.000000 -0.000000 0.000000 -0.000000 -0.000000
|
|
5 C 1 Y 0.000373 0.040350 0.066818 0.020545 0.110543
|
|
6 C 1 Z 0.000215 0.023296 -0.115986 -0.034747 -0.074491
|
|
7 C 1 X 0.000000 0.000000 -0.000000 0.000000 0.000000
|
|
8 C 1 Y 0.001726 -0.002938 0.023813 -0.008572 0.020997
|
|
9 C 1 Z 0.000997 -0.001696 -0.031122 -0.018480 -0.026347
|
|
10 C 1 XX -0.000666 -0.010051 -0.002696 0.008874 0.002676
|
|
11 C 1 YY 0.000264 0.000807 0.015546 0.006035 0.006170
|
|
12 C 1 ZZ 0.000402 0.009244 -0.012850 -0.014909 -0.008846
|
|
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 -0.000138 -0.008438 -0.014059 0.008141 -0.005521
|
|
16 C 2 S 0.578030 -0.010761 0.011070 -0.002601 -0.004564
|
|
17 C 2 S 0.002372 0.166921 -0.164763 0.038717 0.276104
|
|
18 C 2 S -0.000203 0.053017 -0.083079 0.019522 0.187273
|
|
19 C 2 X 0.000000 0.000000 0.000000 -0.000000 0.000000
|
|
20 C 2 Y -0.000000 0.000000 0.031691 0.136190 -0.002194
|
|
21 C 2 Z -0.000430 -0.046592 -0.000426 0.000100 0.113875
|
|
22 C 2 X 0.000000 -0.000000 -0.000000 0.000000 -0.000000
|
|
23 C 2 Y 0.000000 0.000000 0.009200 0.039537 -0.000610
|
|
24 C 2 Z -0.001993 0.003392 0.016951 -0.003983 0.009755
|
|
25 C 2 XX -0.000666 -0.010051 0.009028 -0.002121 -0.005210
|
|
26 C 2 YY 0.000471 0.013463 -0.016051 0.003772 0.001853
|
|
27 C 2 ZZ 0.000195 -0.003412 0.007024 -0.001650 0.003358
|
|
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 0.000000 -0.000000 -0.005026 -0.021597 0.000188
|
|
31 C 3 S 0.578710 -0.010761 -0.007765 -0.008281 0.002220
|
|
32 C 3 S 0.002374 0.166921 0.115566 0.123250 -0.134294
|
|
33 C 3 S -0.000206 0.053017 0.058272 0.062147 -0.091088
|
|
34 C 3 X 0.000000 -0.000000 -0.000000 0.000000 -0.000000
|
|
35 C 3 Y -0.000373 -0.040350 -0.050824 0.048189 -0.108955
|
|
36 C 3 Z 0.000215 0.023296 -0.088627 0.082828 -0.077940
|
|
37 C 3 X 0.000000 -0.000000 0.000000 -0.000000 0.000000
|
|
38 C 3 Y -0.001726 0.002938 -0.025126 0.002928 -0.021072
|
|
39 C 3 Z 0.000997 -0.001696 -0.019741 0.030432 -0.027008
|
|
40 C 3 XX -0.000666 -0.010051 -0.006332 -0.006753 0.002534
|
|
41 C 3 YY 0.000264 0.000807 0.011271 -0.012336 0.006392
|
|
42 C 3 ZZ 0.000402 0.009244 -0.004939 0.019089 -0.008927
|
|
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 0.000138 0.008438 0.016193 0.001032 0.005594
|
|
46 N 4 S 0.000117 -0.008575 0.005597 0.005969 0.000288
|
|
47 N 4 S 0.000830 0.203009 -0.225613 -0.240615 -0.074736
|
|
48 N 4 S -0.003894 0.188524 -0.188510 -0.201044 -0.083237
|
|
49 N 4 X 0.000000 -0.000000 -0.000000 0.000000 -0.000000
|
|
50 N 4 Y 0.000080 0.040687 -0.002329 0.038626 0.108425
|
|
51 N 4 Z -0.000046 -0.023490 -0.046019 0.022124 0.123310
|
|
52 N 4 X 0.000000 0.000000 0.000000 -0.000000 0.000000
|
|
53 N 4 Y -0.001796 0.009850 0.026339 0.050320 0.050615
|
|
54 N 4 Z 0.001038 -0.005687 -0.040819 -0.005029 0.027592
|
|
55 N 4 XX 0.000411 -0.006830 0.003102 0.003309 -0.001418
|
|
56 N 4 YY -0.000151 0.002570 -0.003357 0.005751 0.011225
|
|
57 N 4 ZZ -0.000260 0.004259 0.000255 -0.009059 -0.009807
|
|
58 N 4 XY 0.000000 0.000000 0.000000 -0.000000 0.000000
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59 N 4 XZ 0.000000 -0.000000 -0.000000 0.000000 -0.000000
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60 N 4 YZ -0.000109 0.001689 -0.008802 -0.003166 0.005517
|
|
61 N 5 S 0.000117 -0.008575 0.002383 -0.007844 0.000304
|
|
62 N 5 S 0.000830 0.203009 -0.096046 0.316200 -0.078919
|
|
63 N 5 S -0.003894 0.188524 -0.080251 0.264198 -0.087895
|
|
64 N 5 X 0.000000 -0.000000 -0.000000 0.000000 -0.000000
|
|
65 N 5 Y -0.000080 -0.040687 0.019131 0.033583 -0.108540
|
|
66 N 5 Z -0.000046 -0.023490 -0.051010 0.000676 0.119900
|
|
67 N 5 X 0.000000 0.000000 0.000000 -0.000000 0.000000
|
|
68 N 5 Y 0.001796 -0.009850 -0.001403 0.056839 -0.051628
|
|
69 N 5 Z 0.001038 -0.005687 -0.034367 0.022697 0.025986
|
|
70 N 5 XX 0.000411 -0.006830 0.001321 -0.004348 -0.001497
|
|
71 N 5 YY -0.000151 0.002570 -0.005547 -0.003658 0.011117
|
|
72 N 5 ZZ -0.000260 0.004259 0.004226 0.008006 -0.009620
|
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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 0.000109 -0.001689 0.006492 -0.006760 -0.005335
|
|
76 N 6 S 0.000117 -0.008575 -0.007979 0.001875 -0.000593
|
|
77 N 6 S 0.000830 0.203009 0.321659 -0.075585 0.153654
|
|
78 N 6 S -0.003895 0.188524 0.268760 -0.063154 0.171132
|
|
79 N 6 X 0.000000 -0.000000 -0.000000 0.000000 0.000000
|
|
80 N 6 Y -0.000000 0.000000 0.012723 0.054679 0.002896
|
|
81 N 6 Z 0.000092 0.046981 -0.029930 0.007033 -0.066293
|
|
82 N 6 X 0.000000 -0.000000 0.000000 -0.000000 -0.000000
|
|
83 N 6 Y 0.000000 0.000000 0.006880 0.029568 0.000885
|
|
84 N 6 Z -0.002075 0.011374 -0.061619 0.014479 -0.061756
|
|
85 N 6 XX 0.000411 -0.006830 -0.004423 0.001039 0.002915
|
|
86 N 6 YY -0.000315 0.005104 0.010335 -0.002429 0.000845
|
|
87 N 6 ZZ -0.000096 0.001726 -0.005912 0.001389 -0.003760
|
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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 0.001925 0.008274 0.000239
|
|
91 H 7 S -0.000060 0.048898 0.052927 0.056446 -0.112296
|
|
92 H 7 S 0.001122 0.003947 0.012654 0.013496 -0.027065
|
|
93 H 7 X 0.000000 0.000000 -0.000000 0.000000 -0.000000
|
|
94 H 7 Y 0.000249 -0.007344 -0.007545 -0.005393 0.008006
|
|
95 H 7 Z -0.000144 0.004240 0.001298 0.005982 -0.006249
|
|
96 H 8 S -0.000060 0.048898 0.022532 -0.074178 -0.118581
|
|
97 H 8 S 0.001122 0.003947 0.005387 -0.017735 -0.028579
|
|
98 H 8 X 0.000000 -0.000000 0.000000 -0.000000 -0.000000
|
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99 H 8 Y -0.000249 0.007344 0.004383 -0.008196 -0.008507
|
|
100 H 8 Z -0.000144 0.004240 -0.001476 -0.005940 -0.006508
|
|
101 H 9 S -0.000060 0.048898 -0.075458 0.017731 0.230877
|
|
102 H 9 S 0.001121 0.003947 -0.018041 0.004239 0.055644
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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 -0.000000 0.000000 0.000821 0.003530 -0.000025
|
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105 H 9 Z 0.000288 -0.008480 0.010242 -0.002407 -0.020679
|
|
|
|
11 12 13 14 15
|
|
1.9690 1.9683 1.9611 1.9611 1.9606
|
|
A A A A A
|
|
1 C 1 S 0.003915 0.002589 0.003484 0.005259 -0.003194
|
|
2 C 1 S -0.236831 0.007606 0.065968 0.099564 -0.156520
|
|
3 C 1 S -0.160635 -0.035807 0.049035 0.074008 -0.103724
|
|
4 C 1 X 0.000000 -0.000000 0.000000 -0.000000 0.000000
|
|
5 C 1 Y 0.048699 0.187287 0.175252 0.227267 0.101587
|
|
6 C 1 Z 0.111006 0.108130 0.061577 0.157434 0.058651
|
|
7 C 1 X -0.000000 -0.000000 0.000000 -0.000000 0.000000
|
|
8 C 1 Y -0.002736 0.046286 0.022422 0.099845 0.046968
|
|
9 C 1 Z 0.021475 0.026723 0.083146 0.011168 0.027117
|
|
10 C 1 XX 0.004469 -0.006779 -0.003691 -0.005570 -0.004018
|
|
11 C 1 YY -0.007173 0.013301 0.018461 -0.013828 -0.011916
|
|
12 C 1 ZZ 0.002704 -0.006522 -0.014771 0.019399 0.015934
|
|
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 0.002431 0.019822 -0.017970 0.000673 -0.027849
|
|
16 C 2 S 0.000075 0.002589 -0.006294 0.000384 -0.003194
|
|
17 C 2 S -0.004559 0.007606 -0.119159 0.007273 -0.156520
|
|
18 C 2 S -0.003092 -0.035807 -0.088574 0.005406 -0.103724
|
|
19 C 2 X -0.000000 0.000000 0.000000 -0.000000 -0.000000
|
|
20 C 2 Y -0.139577 0.000000 -0.002543 -0.041075 0.000000
|
|
21 C 2 Z -0.001880 -0.216260 0.329765 -0.020127 -0.117302
|
|
22 C 2 X 0.000000 -0.000000 0.000000 -0.000000 0.000000
|
|
23 C 2 Y -0.038821 0.000000 0.004507 0.072806 -0.000000
|
|
24 C 2 Z -0.000161 -0.053447 0.110169 -0.006724 -0.054234
|
|
25 C 2 XX 0.000086 -0.006779 0.006666 -0.000407 -0.004018
|
|
26 C 2 YY -0.000031 -0.016433 -0.012671 0.000773 0.029859
|
|
27 C 2 ZZ -0.000055 0.023212 0.006005 -0.000366 -0.025840
|
|
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 0.011966 -0.000000 0.001898 0.030659 -0.000000
|
|
31 C 3 S -0.003990 0.002589 0.002809 -0.005643 -0.003194
|
|
32 C 3 S 0.241390 0.007606 0.053191 -0.106837 -0.156520
|
|
33 C 3 S 0.163727 -0.035807 0.039538 -0.079414 -0.103724
|
|
34 C 3 X 0.000000 -0.000000 0.000000 -0.000000 0.000000
|
|
35 C 3 Y 0.052323 -0.187287 -0.145903 0.246869 -0.101587
|
|
36 C 3 Z -0.108489 0.108130 0.041697 -0.163738 0.058651
|
|
37 C 3 X -0.000000 -0.000000 0.000000 -0.000000 -0.000000
|
|
38 C 3 Y -0.002042 -0.046286 -0.009939 0.101821 -0.046968
|
|
39 C 3 Z -0.020594 0.026723 0.081142 -0.021195 0.027117
|
|
40 C 3 XX -0.004555 -0.006779 -0.002976 0.005977 -0.004018
|
|
41 C 3 YY 0.006965 0.013301 0.020028 0.011479 -0.011916
|
|
42 C 3 ZZ -0.002410 -0.006522 -0.017052 -0.017456 0.015934
|
|
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 0.002248 -0.019822 0.017918 -0.001518 0.027849
|
|
46 N 4 S -0.000518 -0.001551 0.002159 -0.004337 0.002458
|
|
47 N 4 S 0.134336 -0.048220 -0.002908 0.005841 0.162197
|
|
48 N 4 S 0.149616 -0.096874 0.004760 -0.009560 0.214943
|
|
49 N 4 X 0.000000 -0.000000 0.000000 -0.000000 0.000000
|
|
50 N 4 Y -0.005452 0.190876 -0.196172 0.234317 -0.127525
|
|
51 N 4 Z 0.106473 -0.110202 -0.033849 -0.208621 0.073627
|
|
52 N 4 X -0.000000 0.000000 -0.000000 0.000000 -0.000000
|
|
53 N 4 Y -0.033085 0.120391 -0.096620 0.172818 -0.114868
|
|
54 N 4 Z 0.050678 -0.069508 0.036213 -0.109533 0.066319
|
|
55 N 4 XX 0.002549 -0.007822 0.004524 -0.009086 0.008980
|
|
56 N 4 YY 0.003252 0.010302 -0.019299 0.004880 -0.003159
|
|
57 N 4 ZZ -0.005801 -0.002480 0.014775 0.004206 -0.005821
|
|
58 N 4 XY -0.000000 0.000000 -0.000000 0.000000 -0.000000
|
|
59 N 4 XZ 0.000000 -0.000000 0.000000 -0.000000 0.000000
|
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60 N 4 YZ 0.005702 -0.012783 -0.001966 -0.018640 -0.002662
|
|
61 N 5 S 0.000508 -0.001551 0.002678 0.004042 0.002458
|
|
62 N 5 S -0.131798 -0.048220 -0.003606 -0.005443 0.162197
|
|
63 N 5 S -0.146790 -0.096874 0.005903 0.008909 0.214943
|
|
64 N 5 X 0.000000 -0.000000 0.000000 -0.000000 0.000000
|
|
65 N 5 Y -0.001869 -0.190876 0.223594 0.208697 0.127525
|
|
66 N 5 Z -0.110489 -0.110202 -0.007864 0.211167 0.073627
|
|
67 N 5 X -0.000000 0.000000 -0.000000 0.000000 -0.000000
|
|
68 N 5 Y -0.031396 -0.120391 0.117207 0.159767 0.114868
|
|
69 N 5 Z -0.051563 -0.069508 0.049449 0.104305 0.066319
|
|
70 N 5 XX -0.002500 -0.007822 0.005610 0.008467 0.008980
|
|
71 N 5 YY -0.003621 0.010302 -0.019755 -0.002496 -0.003159
|
|
72 N 5 ZZ 0.006122 -0.002480 0.014145 -0.005971 -0.005821
|
|
73 N 5 XY 0.000000 -0.000000 0.000000 -0.000000 0.000000
|
|
74 N 5 XZ 0.000000 -0.000000 0.000000 -0.000000 0.000000
|
|
75 N 5 YZ 0.005882 0.012783 -0.000348 -0.018739 0.002662
|
|
76 N 6 S 0.000010 -0.001551 -0.004838 0.000295 0.002458
|
|
77 N 6 S -0.002537 -0.048220 0.006514 -0.000398 0.162197
|
|
78 N 6 S -0.002826 -0.096874 -0.010663 0.000651 0.214943
|
|
79 N 6 X -0.000000 -0.000000 0.000000 -0.000000 0.000000
|
|
80 N 6 Y 0.184235 -0.000000 -0.008792 -0.142040 0.000000
|
|
81 N 6 Z 0.001095 0.220404 0.342671 -0.020915 -0.147254
|
|
82 N 6 X 0.000000 0.000000 -0.000000 0.000000 0.000000
|
|
83 N 6 Y 0.056303 -0.000000 -0.001170 -0.018897 0.000000
|
|
84 N 6 Z 0.001020 0.139016 0.228011 -0.013917 -0.132638
|
|
85 N 6 XX -0.000048 -0.007822 -0.010134 0.000619 0.008980
|
|
86 N 6 YY -0.000014 -0.008872 -0.010714 0.000654 -0.007151
|
|
87 N 6 ZZ 0.000062 0.016694 0.020847 -0.001272 -0.001828
|
|
88 N 6 XY -0.000000 -0.000000 -0.000000 0.000000 0.000000
|
|
89 N 6 XZ 0.000000 -0.000000 -0.000000 0.000000 0.000000
|
|
90 N 6 YZ 0.015190 -0.000000 -0.001244 -0.020090 0.000000
|
|
91 H 7 S 0.201849 -0.129049 -0.084763 0.170249 -0.201712
|
|
92 H 7 S 0.048648 -0.024985 -0.032272 0.064820 -0.048995
|
|
93 H 7 X 0.000000 0.000000 -0.000000 0.000000 0.000000
|
|
94 H 7 Y -0.016048 0.012401 0.001672 -0.009526 0.010787
|
|
95 H 7 Z 0.008362 -0.007160 -0.006648 0.002667 -0.006228
|
|
96 H 8 S -0.198036 -0.129049 -0.105122 -0.158659 -0.201712
|
|
97 H 8 S -0.047729 -0.024985 -0.040024 -0.060407 -0.048995
|
|
98 H 8 X 0.000000 0.000000 -0.000000 0.000000 -0.000000
|
|
99 H 8 Y -0.015775 -0.012401 -0.002834 -0.009251 -0.010787
|
|
100 H 8 Z -0.008151 -0.007160 -0.006926 -0.001839 -0.006228
|
|
101 H 9 S -0.003813 -0.129049 0.189885 -0.011590 -0.201712
|
|
102 H 9 S -0.000919 -0.024985 0.072296 -0.004413 -0.048995
|
|
103 H 9 X -0.000000 0.000000 -0.000000 0.000000 -0.000000
|
|
104 H 9 Y -0.001611 0.000000 -0.000340 -0.005487 0.000000
|
|
105 H 9 Z 0.000341 0.014319 -0.010689 0.000652 0.012456
|
|
|
|
16 17 18 19 20
|
|
1.9593 1.9539 1.9539 1.9476 1.9204
|
|
A A A A A
|
|
1 C 1 S -0.000000 0.001406 0.002386 -0.000000 -0.000000
|
|
2 C 1 S 0.000000 -0.006045 -0.010259 0.000000 0.000000
|
|
3 C 1 S 0.000000 -0.008425 -0.014298 0.000000 0.000000
|
|
4 C 1 X 0.000000 0.000000 -0.000000 0.224139 -0.272946
|
|
5 C 1 Y -0.140725 0.047185 -0.201884 -0.000000 0.000000
|
|
6 C 1 Z 0.243743 -0.257511 0.051342 0.000000 0.000000
|
|
7 C 1 X 0.000000 0.000000 -0.000000 0.119973 -0.180655
|
|
8 C 1 Y -0.030591 -0.050984 -0.073680 0.000000 0.000000
|
|
9 C 1 Z 0.052986 -0.016461 -0.050190 0.000000 0.000000
|
|
10 C 1 XX -0.000000 0.001531 0.002598 -0.000000 0.000000
|
|
11 C 1 YY -0.006845 0.027888 0.004132 0.000000 -0.000000
|
|
12 C 1 ZZ 0.006845 -0.029418 -0.006730 0.000000 0.000000
|
|
13 C 1 XY -0.000000 0.000000 -0.000000 0.019231 -0.002286
|
|
14 C 1 XZ 0.000000 -0.000000 0.000000 0.011103 -0.023356
|
|
15 C 1 YZ 0.004563 0.006932 0.040563 0.000000 0.000000
|
|
16 C 2 S 0.000000 -0.002770 0.000026 -0.000000 -0.000000
|
|
17 C 2 S 0.000000 0.011910 -0.000111 -0.000000 0.000000
|
|
18 C 2 S 0.000000 0.016600 -0.000155 0.000000 -0.000000
|
|
19 C 2 X -0.000000 0.000000 -0.000000 0.224139 0.000714
|
|
20 C 2 Y 0.281450 -0.002490 -0.286189 -0.000000 -0.000000
|
|
21 C 2 Z -0.000000 -0.173174 0.001615 0.000000 -0.000000
|
|
22 C 2 X 0.000000 0.000000 -0.000000 0.119973 0.000472
|
|
23 C 2 Y 0.061183 0.000113 0.013040 -0.000000 0.000000
|
|
24 C 2 Z -0.000000 -0.103214 0.000962 0.000000 -0.000000
|
|
25 C 2 XX -0.000000 -0.003016 0.000028 -0.000000 0.000000
|
|
26 C 2 YY -0.000000 0.039979 -0.000373 0.000000 0.000000
|
|
27 C 2 ZZ 0.000000 -0.036964 0.000345 -0.000000 -0.000000
|
|
28 C 2 XY -0.000000 0.000000 -0.000000 -0.000000 0.038317
|
|
29 C 2 XZ -0.000000 -0.000000 0.000000 -0.022206 -0.000036
|
|
30 C 2 YZ -0.009127 0.000254 0.029230 -0.000000 0.000000
|
|
31 C 3 S 0.000000 0.001364 -0.002412 0.000000 0.000000
|
|
32 C 3 S -0.000000 -0.005865 0.010370 0.000000 -0.000000
|
|
33 C 3 S -0.000000 -0.008175 0.014453 -0.000000 -0.000000
|
|
34 C 3 X 0.000000 0.000000 -0.000000 0.224139 0.272232
|
|
35 C 3 Y -0.140725 -0.050690 -0.200971 -0.000000 0.000000
|
|
36 C 3 Z -0.243743 -0.258362 -0.046532 0.000000 -0.000000
|
|
37 C 3 X -0.000000 0.000000 -0.000000 0.119973 0.180183
|
|
38 C 3 Y -0.030591 0.049694 -0.074619 0.000000 0.000000
|
|
39 C 3 Z -0.052986 -0.015585 0.050488 -0.000000 -0.000000
|
|
40 C 3 XX 0.000000 0.001485 -0.002626 0.000000 0.000000
|
|
41 C 3 YY 0.006845 0.027811 -0.004651 -0.000000 0.000000
|
|
42 C 3 ZZ -0.006845 -0.029296 0.007277 0.000000 -0.000000
|
|
43 C 3 XY 0.000000 -0.000000 0.000000 -0.019231 -0.002180
|
|
44 C 3 XZ 0.000000 0.000000 -0.000000 0.011103 0.023468
|
|
45 C 3 YZ 0.004563 -0.006225 0.040686 -0.000000 -0.000000
|
|
46 N 4 S 0.000000 0.001566 -0.002769 -0.000000 0.000000
|
|
47 N 4 S 0.000000 0.012609 -0.022292 0.000000 0.000000
|
|
48 N 4 S -0.000000 0.022262 -0.039360 -0.000000 -0.000000
|
|
49 N 4 X 0.000000 0.000000 -0.000000 0.233581 -0.327001
|
|
50 N 4 Y -0.139360 -0.011796 0.313887 0.000000 0.000000
|
|
51 N 4 Z -0.241378 0.296855 -0.017294 -0.000000 -0.000000
|
|
52 N 4 X -0.000000 -0.000000 0.000000 0.133020 -0.229855
|
|
53 N 4 Y -0.060041 -0.038267 0.236620 -0.000000 -0.000000
|
|
54 N 4 Z -0.103994 0.189334 -0.042091 0.000000 0.000000
|
|
55 N 4 XX -0.000000 0.006150 -0.010873 -0.000000 0.000000
|
|
56 N 4 YY -0.012316 0.010399 0.012326 0.000000 -0.000000
|
|
57 N 4 ZZ 0.012316 -0.016548 -0.001453 -0.000000 -0.000000
|
|
58 N 4 XY -0.000000 0.000000 -0.000000 0.016579 -0.012506
|
|
59 N 4 XZ 0.000000 -0.000000 0.000000 -0.009572 0.017673
|
|
60 N 4 YZ -0.008211 0.008153 0.006059 -0.000000 -0.000000
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61 N 5 S -0.000000 0.001614 0.002740 -0.000000 -0.000000
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62 N 5 S -0.000000 0.012994 0.022053 -0.000000 -0.000000
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63 N 5 S 0.000000 0.022944 0.038938 0.000000 0.000000
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64 N 5 X 0.000000 0.000000 -0.000000 0.233581 0.327858
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65 N 5 Y -0.139360 0.017255 0.313616 0.000000 0.000000
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66 N 5 Z 0.241378 0.297107 0.011756 -0.000000 0.000000
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67 N 5 X -0.000000 -0.000000 0.000000 0.133020 0.230458
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68 N 5 Y -0.060041 0.042378 0.235868 -0.000000 -0.000000
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69 N 5 Z 0.103994 0.190036 0.038554 -0.000000 -0.000000
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70 N 5 XX -0.000000 0.006338 0.010756 0.000000 -0.000000
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71 N 5 YY 0.012316 0.010182 -0.012518 -0.000000 0.000000
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72 N 5 ZZ -0.012316 -0.016520 0.001762 0.000000 0.000000
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73 N 5 XY 0.000000 0.000000 -0.000000 -0.016579 -0.012586
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74 N 5 XZ 0.000000 0.000000 -0.000000 -0.009572 -0.017637
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75 N 5 YZ -0.008211 -0.008046 0.006210 -0.000000 0.000000
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76 N 6 S -0.000000 -0.003181 0.000030 0.000000 -0.000000
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77 N 6 S 0.000000 -0.025603 0.000239 -0.000000 -0.000000
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78 N 6 S 0.000000 -0.045206 0.000422 -0.000000 0.000000
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79 N 6 X 0.000000 0.000000 -0.000000 0.233581 -0.000857
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80 N 6 Y 0.278719 0.002511 0.288593 0.000000 0.000000
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81 N 6 Z -0.000000 0.322139 -0.003004 0.000000 -0.000000
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82 N 6 X 0.000000 -0.000000 0.000000 0.133020 -0.000602
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83 N 6 Y 0.120082 0.001448 0.166404 0.000000 0.000000
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84 N 6 Z -0.000000 0.259526 -0.002420 -0.000000 0.000000
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85 N 6 XX 0.000000 -0.012488 0.000116 0.000000 -0.000000
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86 N 6 YY 0.000000 0.007506 -0.000070 -0.000000 0.000000
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87 N 6 ZZ -0.000000 0.004981 -0.000046 0.000000 -0.000000
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88 N 6 XY 0.000000 -0.000000 0.000000 0.000000 0.018033
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89 N 6 XZ 0.000000 -0.000000 0.000000 0.019144 -0.000052
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90 N 6 YZ 0.016422 0.000175 0.020164 0.000000 -0.000000
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91 H 7 S 0.000000 0.096200 -0.170083 0.000000 -0.000000
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92 H 7 S -0.000000 0.037917 -0.067037 -0.000000 0.000000
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93 H 7 X 0.000000 -0.000000 0.000000 0.006852 0.008114
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94 H 7 Y -0.001628 -0.006308 0.002463 -0.000000 0.000000
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95 H 7 Z -0.002820 -0.004960 -0.006284 0.000000 0.000000
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96 H 8 S -0.000000 0.099144 0.168261 -0.000000 0.000000
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97 H 8 S 0.000000 0.039077 0.066319 0.000000 -0.000000
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99 H 8 Y -0.001628 0.006350 0.002345 -0.000000 0.000000
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100 H 8 Z 0.002820 -0.004850 0.006375 0.000000 -0.000000
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101 H 9 S 0.000000 -0.195344 0.001822 0.000000 0.000000
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102 H 9 S -0.000000 -0.076993 0.000718 0.000000 0.000000
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103 H 9 X -0.000000 -0.000000 0.000000 0.006852 0.000021
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104 H 9 Y 0.003256 -0.000074 -0.008559 0.000000 0.000000
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105 H 9 Z -0.000000 0.006058 -0.000056 -0.000000 -0.000000
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21 22 23 24 25
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1.9204 0.0679 0.0679 0.0430 0.0322
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A A A A A
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3 C 1 S 0.000000 -0.000000 -0.000000 -0.000000 -0.221491
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4 C 1 X 0.157370 -0.255797 0.442906 -0.344813 0.000000
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5 C 1 Y 0.000000 -0.000000 -0.000000 0.000000 -0.087915
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6 C 1 Z 0.000000 0.000000 0.000000 0.000000 -0.187492
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7 C 1 X 0.104159 -0.126421 0.218895 -0.173902 -0.000000
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8 C 1 Y 0.000000 -0.000000 -0.000000 -0.000000 -0.034025
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9 C 1 Z 0.000000 -0.000000 0.000000 -0.000000 -0.121950
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10 C 1 XX -0.000000 0.000000 -0.000000 0.000000 -0.015478
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11 C 1 YY -0.000000 -0.000000 0.000000 0.000000 0.005395
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12 C 1 ZZ 0.000000 -0.000000 -0.000000 -0.000000 0.010083
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13 C 1 XY 0.023412 0.018195 0.015051 -0.003775 0.000000
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14 C 1 XZ -0.024801 -0.036085 -0.018155 -0.002180 -0.000000
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15 C 1 YZ 0.000000 -0.000000 -0.000000 0.000000 -0.045399
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16 C 2 S 0.000000 -0.000000 0.000000 0.000000 0.111135
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17 C 2 S 0.000000 0.000000 0.000000 0.000000 0.486478
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18 C 2 S -0.000000 0.000000 0.000000 0.000000 0.441567
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19 C 2 X -0.314759 0.511022 -0.000696 -0.344813 0.000000
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20 C 2 Y 0.000000 -0.000000 -0.000000 0.000000 -0.000253
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21 C 2 Z -0.000000 -0.000000 0.000000 -0.000000 -0.338680
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22 C 2 X -0.208330 0.252559 -0.000344 -0.173902 -0.000000
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23 C 2 Y 0.000000 -0.000000 -0.000000 0.000000 -0.000189
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24 C 2 Z -0.000000 0.000000 0.000000 0.000000 -0.180305
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25 C 2 XX 0.000000 -0.000000 0.000000 0.000000 0.030856
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26 C 2 YY 0.000000 -0.000000 -0.000000 -0.000000 -0.085646
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27 C 2 ZZ -0.000000 0.000000 0.000000 0.000000 0.054789
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28 C 2 XY 0.000001 -0.000030 0.046607 0.000000 0.000000
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29 C 2 XZ 0.015750 -0.004566 0.000006 0.004359 0.000000
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30 C 2 YZ 0.000000 -0.000000 -0.000000 -0.000000 0.000044
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31 C 3 S 0.000000 -0.000000 0.000000 0.000000 -0.055390
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32 C 3 S -0.000000 -0.000000 0.000000 0.000000 -0.242460
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33 C 3 S -0.000000 0.000000 0.000000 0.000000 -0.220076
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34 C 3 X 0.157389 -0.255225 -0.442210 -0.344813 -0.000000
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35 C 3 Y 0.000000 0.000000 -0.000000 -0.000000 0.086849
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36 C 3 Z -0.000000 -0.000000 0.000000 0.000000 -0.187169
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37 C 3 X 0.104172 -0.126139 -0.218551 -0.173902 0.000000
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38 C 3 Y 0.000000 -0.000000 -0.000000 -0.000000 0.033430
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39 C 3 Z -0.000000 0.000000 -0.000000 0.000000 -0.121825
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40 C 3 XX 0.000000 -0.000000 0.000000 -0.000000 -0.015379
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41 C 3 YY 0.000000 0.000000 -0.000000 -0.000000 0.005491
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42 C 3 ZZ -0.000000 -0.000000 0.000000 0.000000 0.009888
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43 C 3 XY -0.023412 -0.018214 0.015101 0.003775 -0.000000
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44 C 3 XZ -0.024800 -0.036108 0.018254 -0.002180 0.000000
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45 C 3 YZ 0.000000 -0.000000 0.000000 -0.000000 0.045196
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46 N 4 S -0.000000 -0.000000 0.000000 -0.000000 -0.005448
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47 N 4 S 0.000000 -0.000000 0.000000 -0.000000 -0.043291
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48 N 4 S -0.000000 0.000000 -0.000000 0.000000 -0.044762
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49 N 4 X -0.189054 -0.241156 -0.417834 0.443429 -0.000000
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50 N 4 Y 0.000000 -0.000000 0.000000 -0.000000 -0.385909
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51 N 4 Z 0.000000 0.000000 -0.000000 0.000000 -0.359487
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52 N 4 X -0.132890 -0.078613 -0.136206 0.133916 0.000000
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53 N 4 Y -0.000000 0.000000 -0.000000 0.000000 -0.103395
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54 N 4 Z 0.000000 -0.000000 -0.000000 -0.000000 -0.177095
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55 N 4 XX 0.000000 -0.000000 -0.000000 -0.000000 0.000923
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56 N 4 YY -0.000000 0.000000 0.000000 0.000000 0.053951
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57 N 4 ZZ -0.000000 -0.000000 -0.000000 0.000000 -0.054874
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58 N 4 XY -0.017655 0.028765 -0.008003 -0.025155 0.000000
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59 N 4 XZ -0.007839 0.041192 -0.028816 0.014523 -0.000000
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60 N 4 YZ 0.000000 -0.000000 -0.000000 0.000000 0.027198
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61 N 5 S 0.000000 0.000000 -0.000000 0.000000 -0.005483
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62 N 5 S 0.000000 0.000000 -0.000000 -0.000000 -0.043569
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63 N 5 S 0.000000 -0.000000 0.000000 -0.000000 -0.045050
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64 N 5 X -0.189031 -0.241696 0.418491 0.443429 0.000000
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65 N 5 Y -0.000000 0.000000 0.000000 0.000000 0.386231
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66 N 5 Z -0.000000 -0.000000 0.000000 0.000000 -0.358059
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67 N 5 X -0.132873 -0.078789 0.136420 0.133916 -0.000000
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68 N 5 Y -0.000000 0.000000 -0.000000 0.000000 0.103181
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69 N 5 Z -0.000000 0.000000 0.000000 0.000000 -0.176713
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70 N 5 XX -0.000000 0.000000 0.000000 0.000000 0.000929
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71 N 5 YY -0.000000 -0.000000 -0.000000 0.000000 0.053861
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72 N 5 ZZ 0.000000 0.000000 0.000000 -0.000000 -0.054790
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73 N 5 XY 0.017654 -0.028755 -0.007925 0.025155 0.000000
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74 N 5 XZ -0.007841 0.041154 0.028704 0.014523 0.000000
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75 N 5 YZ 0.000000 0.000000 -0.000000 0.000000 -0.027082
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76 N 6 S 0.000000 0.000000 -0.000000 -0.000000 0.010932
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77 N 6 S -0.000000 0.000000 0.000000 -0.000000 0.086860
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78 N 6 S 0.000000 0.000000 0.000000 -0.000000 0.089811
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79 N 6 X 0.378085 0.482852 -0.000657 0.443429 -0.000000
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80 N 6 Y 0.000000 -0.000000 0.000000 -0.000000 -0.001076
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81 N 6 Z -0.000000 -0.000000 0.000000 -0.000000 0.309919
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82 N 6 X 0.265763 0.157401 -0.000214 0.133916 -0.000000
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83 N 6 Y 0.000000 0.000000 -0.000000 -0.000000 -0.000438
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84 N 6 Z 0.000000 0.000000 0.000000 0.000000 0.001996
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85 N 6 XX -0.000000 -0.000000 0.000000 -0.000000 -0.001852
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86 N 6 YY 0.000000 0.000000 -0.000000 0.000000 0.014585
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87 N 6 ZZ -0.000000 0.000000 0.000000 0.000000 -0.012733
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88 N 6 XY 0.000001 0.000037 -0.057777 0.000000 -0.000000
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89 N 6 XZ 0.022739 -0.008640 0.000012 -0.029046 -0.000000
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90 N 6 YZ 0.000000 -0.000000 -0.000000 0.000000 0.000145
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91 H 7 S -0.000000 -0.000000 -0.000000 -0.000000 0.012061
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92 H 7 S 0.000000 0.000000 -0.000000 0.000000 -0.001573
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93 H 7 X 0.004691 -0.010246 -0.017753 -0.020944 -0.000000
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94 H 7 Y -0.000000 -0.000000 0.000000 0.000000 -0.006399
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95 H 7 Z -0.000000 -0.000000 0.000000 -0.000000 -0.005155
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96 H 8 S 0.000000 -0.000000 -0.000000 -0.000000 0.012139
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97 H 8 S -0.000000 -0.000000 0.000000 -0.000000 -0.001583
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98 H 8 X 0.004690 -0.010269 0.017780 -0.020944 0.000000
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99 H 8 Y 0.000000 0.000000 0.000000 0.000000 0.006407
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100 H 8 Z -0.000000 0.000000 -0.000000 0.000000 -0.005132
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101 H 9 S 0.000000 -0.000000 -0.000000 -0.000000 -0.024200
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102 H 9 S 0.000000 -0.000000 -0.000000 -0.000000 0.003156
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103 H 9 X -0.009382 0.020515 -0.000028 -0.020944 0.000000
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104 H 9 Y -0.000000 -0.000000 -0.000000 0.000000 -0.000016
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105 H 9 Z -0.000000 -0.000000 0.000000 0.000000 0.005947
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|
|
|
26 27 28 29 30
|
|
0.0322 0.0270 0.0252 0.0252 0.0218
|
|
A A A A A
|
|
1 C 1 S 0.096141 -0.072185 -0.062431 -0.036213 -0.111861
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|
2 C 1 S 0.420841 -0.317479 -0.233019 -0.135164 -0.388223
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3 C 1 S 0.381989 -0.174678 -0.062746 -0.036396 -0.156035
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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 0.288064 -0.194903 0.170691 -0.277283 0.240138
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6 C 1 Z 0.087026 -0.112527 -0.278666 0.490117 0.138644
|
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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 0.160769 -0.051475 0.074799 -0.064285 0.015672
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9 C 1 Z 0.033496 -0.029719 -0.064750 0.148935 0.009048
|
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10 C 1 XX 0.026693 -0.012065 -0.004053 -0.002351 -0.019039
|
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11 C 1 YY 0.025878 -0.018764 -0.005826 0.060078 0.051512
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12 C 1 ZZ -0.052571 0.030830 0.009879 -0.057727 -0.032473
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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 0.054842 -0.049594 0.057748 -0.008808 0.083986
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16 C 2 S 0.000211 -0.072185 -0.000154 0.072177 -0.111861
|
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17 C 2 S 0.000923 -0.317479 -0.000573 0.269398 -0.388223
|
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18 C 2 S 0.000838 -0.174678 -0.000154 0.072542 -0.156035
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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 0.136880 -0.000000 0.650955 0.001296 0.000000
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21 C 2 Z -0.000643 0.225055 -0.000021 0.009815 -0.277288
|
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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 0.102415 -0.000000 0.186264 0.000371 0.000000
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24 C 2 Z -0.000342 0.059438 -0.000080 0.037462 -0.018097
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25 C 2 XX 0.000059 -0.012065 -0.000010 0.004685 -0.019039
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26 C 2 YY -0.000163 0.055627 -0.000092 0.043191 -0.074466
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27 C 2 ZZ 0.000104 -0.043562 0.000102 -0.047876 0.093505
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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 -0.023530 -0.000000 0.073184 0.000146 0.000000
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31 C 3 S -0.096351 -0.072185 0.062584 -0.035964 -0.111861
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32 C 3 S -0.421764 -0.317479 0.233592 -0.134234 -0.388223
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33 C 3 S -0.382827 -0.174678 0.062900 -0.036146 -0.156035
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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 0.288396 0.194903 0.169509 0.277960 -0.240138
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36 C 3 Z -0.087737 -0.112527 0.276577 0.491223 0.138644
|
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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 0.160897 0.051475 0.074525 0.064582 -0.015672
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39 C 3 Z -0.033959 -0.029719 0.064116 0.149191 0.009048
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40 C 3 XX -0.026752 -0.012065 0.004062 -0.002335 -0.019039
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41 C 3 YY -0.025857 -0.018764 0.005571 0.060101 0.051512
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42 C 3 ZZ 0.052609 0.030830 -0.009633 -0.057766 -0.032473
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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 0.055014 0.049594 0.057711 0.009038 -0.083986
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46 N 4 S -0.009477 0.057760 0.117616 -0.067589 0.053704
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47 N 4 S -0.075306 0.259852 0.445073 -0.255763 0.175250
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48 N 4 S -0.077864 0.193775 0.216335 -0.124317 0.025163
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49 N 4 X -0.000000 -0.000000 0.000000 0.000000 0.000000
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50 N 4 Y -0.087754 0.447082 0.177961 -0.011369 -0.120242
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51 N 4 Z 0.385389 -0.258123 -0.012073 0.164376 0.069422
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52 N 4 X 0.000000 0.000000 0.000000 -0.000000 -0.000000
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53 N 4 Y 0.057441 -0.023241 0.110163 -0.037094 0.109591
|
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54 N 4 Z 0.102952 0.013418 -0.037456 0.066923 -0.063272
|
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55 N 4 XX 0.001605 0.013539 0.036942 -0.021229 -0.014099
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56 N 4 YY -0.024203 -0.015583 0.019564 -0.016703 0.036402
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57 N 4 ZZ 0.022598 0.002043 -0.056506 0.037931 -0.022303
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58 N 4 XY -0.000000 0.000000 -0.000000 0.000000 0.000000
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59 N 4 XZ 0.000000 -0.000000 -0.000000 -0.000000 -0.000000
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60 N 4 YZ -0.031390 0.017626 -0.082359 0.043688 -0.058705
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61 N 5 S 0.009457 0.057760 -0.117328 -0.068056 0.053704
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62 N 5 S 0.075141 0.259852 -0.443981 -0.257533 0.175250
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63 N 5 S 0.077694 0.193775 -0.215804 -0.125178 0.025163
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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 -0.086289 -0.447082 0.177911 0.012077 0.120242
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66 N 5 Z -0.386751 -0.258123 0.011373 0.164422 0.069422
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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 0.057833 0.023241 0.110004 0.037533 -0.109591
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69 N 5 Z -0.103624 0.013418 0.037171 0.067072 -0.063272
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70 N 5 XX -0.001602 0.013539 -0.036851 -0.021376 -0.014099
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71 N 5 YY 0.024408 -0.015583 -0.019493 -0.016780 0.036402
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72 N 5 ZZ -0.022806 0.002043 0.056344 0.038156 -0.022303
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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 -0.031493 -0.017626 -0.082172 -0.044015 0.058705
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76 N 6 S 0.000021 0.057760 -0.000289 0.135645 0.053704
|
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77 N 6 S 0.000165 0.259852 -0.001092 0.513296 0.175250
|
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78 N 6 S 0.000170 0.193775 -0.000531 0.249495 0.025163
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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 0.581671 -0.000000 0.157630 0.000314 0.000000
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81 N 6 Z 0.000588 0.516245 -0.000393 0.184704 -0.138843
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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 0.236537 -0.000000 0.045455 0.000091 0.000000
|
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84 N 6 Z 0.000004 -0.026836 -0.000280 0.131627 0.126545
|
|
85 N 6 XX -0.000004 0.013539 -0.000091 0.042604 -0.014099
|
|
86 N 6 YY 0.000028 0.010857 0.000244 -0.114472 -0.051655
|
|
87 N 6 ZZ -0.000024 -0.024396 -0.000153 0.071867 0.065755
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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 -0.078449 0.000000 -0.006313 -0.000013 0.000000
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91 H 7 S 0.020980 0.081607 -0.202443 0.116335 0.459831
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92 H 7 S -0.002736 0.007462 -0.053831 0.030934 0.118517
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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 -0.002262 -0.015804 0.013781 0.015100 0.005490
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95 H 7 Z 0.006393 0.009124 0.015006 0.031248 -0.003170
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96 H 8 S -0.020934 0.081607 0.201946 0.117140 0.459831
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97 H 8 S 0.002730 0.007462 0.053699 0.031149 0.118517
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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 -0.002238 0.015804 0.013845 -0.015045 -0.005490
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100 H 8 Z -0.006413 0.009124 -0.015139 0.031188 -0.003170
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101 H 9 S -0.000046 0.081607 0.000497 -0.233475 0.459831
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104 H 9 Y 0.008840 -0.000000 0.039920 0.000079 0.000000
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105 H 9 Z 0.000011 -0.018249 -0.000011 0.005111 0.006339
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31 32 33 34 35
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0.0198 0.0195 0.0195 0.0131 0.0131
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A A A A A
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4 C 1 X -0.000000 0.000000 -0.000000 0.000000 -0.000000
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6 C 1 Z -0.450243 0.378111 0.025521 0.067116 -0.247279
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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 0.082883 -0.090999 -0.034687 0.027670 -0.149106
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9 C 1 Z -0.143558 -0.035047 -0.050507 -0.149704 0.199130
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11 C 1 YY -0.011284 0.019286 -0.020138 -0.012917 0.058625
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22 C 2 X 0.000000 0.000000 0.000000 -0.000000 0.000000
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25 C 2 XX -0.000000 0.000052 0.019506 -0.000049 0.018773
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26 C 2 YY 0.000000 -0.000042 -0.015852 -0.000022 0.008393
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31 C 3 S 0.000000 0.085490 -0.049646 -0.032573 0.018689
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32 C 3 S 0.000000 0.307023 -0.178294 -0.084594 0.048536
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33 C 3 S 0.000000 0.177513 -0.103085 0.047304 -0.027140
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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 0.259948 0.461965 -0.379184 -0.170537 -0.066934
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36 C 3 Z 0.450243 -0.377970 0.027388 -0.065818 -0.247643
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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 0.082883 -0.090812 0.035136 0.026887 0.149255
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39 C 3 Z 0.143558 0.034776 -0.050680 0.148657 0.199945
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40 C 3 XX 0.000000 0.016867 -0.009795 0.016282 -0.009342
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41 C 3 YY 0.011284 -0.019394 -0.020043 0.012610 0.058695
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42 C 3 ZZ -0.011284 0.002527 0.029838 -0.028892 -0.049353
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43 C 3 XY 0.000000 0.000000 -0.000000 -0.000000 -0.000000
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46 N 4 S 0.000000 -0.004651 0.002701 0.201295 -0.115493
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47 N 4 S 0.000000 -0.036003 0.020907 0.513750 -0.294763
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49 N 4 X 0.000000 -0.000000 -0.000000 -0.000000 -0.000000
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50 N 4 Y -0.265525 -0.187633 -0.010150 -0.513334 0.214864
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51 N 4 Z -0.459903 -0.011148 -0.199833 0.216956 -0.262453
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52 N 4 X -0.000000 -0.000000 0.000000 0.000000 -0.000000
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53 N 4 Y -0.064868 0.068292 -0.014538 0.507545 -0.241102
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54 N 4 Z -0.112355 -0.014230 0.051774 -0.243082 0.226246
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55 N 4 XX -0.000000 -0.027347 0.015881 -0.027191 0.015601
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56 N 4 YY 0.038407 -0.004942 -0.042425 0.011515 0.025914
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57 N 4 ZZ -0.038407 0.032289 0.026544 0.015677 -0.041515
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58 N 4 XY -0.000000 -0.000000 -0.000000 -0.000000 -0.000000
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59 N 4 XZ 0.000000 0.000000 -0.000000 -0.000000 0.000000
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60 N 4 YZ 0.025604 -0.015232 -0.021351 0.041599 -0.002187
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61 N 5 S -0.000000 0.004665 0.002678 -0.200686 -0.116591
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62 N 5 S -0.000000 0.036114 0.020729 -0.512196 -0.297567
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63 N 5 S 0.000000 0.045789 0.026282 0.306043 0.177799
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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 -0.265525 -0.187576 0.011076 -0.512200 -0.217667
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66 N 5 Z 0.459903 0.010078 -0.199886 -0.215576 -0.263636
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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 -0.064868 0.068369 0.014200 0.506273 0.243872
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69 N 5 Z 0.112355 0.014507 0.051703 0.241892 0.227572
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70 N 5 XX 0.000000 0.027432 0.015745 0.027109 0.015749
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71 N 5 YY -0.038407 0.004715 -0.042449 -0.011650 0.025851
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72 N 5 ZZ 0.038407 -0.032146 0.026703 -0.015459 -0.041600
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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 0.025604 -0.015118 0.021426 0.041587 0.002415
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76 N 6 S 0.000000 -0.000014 -0.005379 -0.000609 0.232084
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77 N 6 S 0.000000 -0.000112 -0.041637 -0.001554 0.592330
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78 N 6 S 0.000000 -0.000141 -0.052791 0.000928 -0.353924
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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 0.531050 -0.205987 0.000509 -0.138183 -0.000378
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81 N 6 Z 0.000000 -0.000486 -0.181477 0.001673 -0.637628
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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 0.129737 0.043443 -0.000107 0.086909 0.000238
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84 N 6 Z -0.000000 0.000205 0.076627 -0.001697 0.646908
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85 N 6 XX 0.000000 -0.000085 -0.031626 0.000082 -0.031350
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86 N 6 YY 0.000000 0.000036 0.013365 -0.000139 0.052846
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87 N 6 ZZ -0.000000 0.000049 0.018261 0.000056 -0.021496
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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 -0.051209 -0.052221 0.000129 0.037608 0.000103
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91 H 7 S -0.000000 -0.549149 0.318901 0.040686 -0.023344
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92 H 7 S -0.000000 -0.144385 0.083847 0.046304 -0.026567
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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 0.019422 -0.015261 -0.001061 0.006425 0.001467
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95 H 7 Z 0.033640 -0.001143 -0.016524 0.001428 0.008106
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96 H 8 S 0.000000 0.550850 0.316184 -0.040563 -0.023566
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97 H 8 S 0.000000 0.144833 0.083133 -0.046164 -0.026820
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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 0.019422 -0.015255 0.001137 0.006432 -0.001432
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100 H 8 Z -0.033640 0.001055 -0.016530 -0.001470 0.008098
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101 H 9 S 0.000000 -0.001701 -0.635085 -0.000123 0.046909
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102 H 9 S 0.000000 -0.000447 -0.166980 -0.000140 0.053387
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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 -0.038844 -0.017161 0.000042 0.008938 0.000024
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105 H 9 Z 0.000000 -0.000039 -0.014624 -0.000015 0.005592
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|
|
|
36 37 38 39 40
|
|
0.0115 0.0098 0.0093 0.0078 0.0074
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A A A A A
|
|
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2 C 1 S 0.034949 0.000000 -0.295422 -0.000000 -0.000000
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3 C 1 S -0.218566 0.000000 0.125088 0.000000 0.000000
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4 C 1 X -0.000000 -0.000000 0.000000 0.000000 0.142840
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5 C 1 Y -0.410572 0.087317 -0.217461 0.000000 -0.000000
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6 C 1 Z -0.237044 -0.151238 -0.125551 0.000000 -0.000000
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7 C 1 X -0.000000 -0.000000 -0.000000 -0.000000 -0.094597
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8 C 1 Y 0.049993 -0.066782 0.138927 -0.000000 0.000000
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9 C 1 Z 0.028863 0.115670 0.080210 -0.000000 0.000000
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10 C 1 XX -0.018651 0.000000 0.094005 0.000000 0.000000
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11 C 1 YY 0.096302 0.190189 0.024574 -0.000000 0.000000
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12 C 1 ZZ -0.077651 -0.190189 -0.118579 0.000000 -0.000000
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13 C 1 XY -0.000000 0.000000 -0.000000 -0.169367 -0.323351
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14 C 1 XZ -0.000000 0.000000 0.000000 0.293352 -0.186687
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15 C 1 YZ 0.173953 -0.126793 0.143153 0.000000 -0.000000
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16 C 2 S 0.019555 0.000000 -0.116218 -0.000000 -0.000000
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17 C 2 S 0.034949 0.000000 -0.295421 -0.000000 -0.000000
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18 C 2 S -0.218566 -0.000000 0.125088 0.000000 0.000000
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19 C 2 X 0.000000 -0.000000 -0.000000 -0.000000 0.142840
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20 C 2 Y 0.000000 -0.174634 0.000000 -0.000000 0.000000
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21 C 2 Z 0.474088 -0.000000 0.251103 -0.000000 -0.000000
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22 C 2 X -0.000000 0.000000 0.000000 0.000000 -0.094597
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23 C 2 Y 0.000000 0.133565 -0.000000 0.000000 0.000000
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24 C 2 Z -0.057727 0.000000 -0.160419 0.000000 0.000000
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25 C 2 XX -0.018651 -0.000000 0.094005 0.000000 0.000000
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26 C 2 YY -0.164627 -0.000000 -0.190155 -0.000000 0.000000
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27 C 2 ZZ 0.183278 0.000000 0.096151 -0.000000 -0.000000
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28 C 2 XY -0.000000 -0.000000 0.000000 0.338733 -0.000000
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29 C 2 XZ -0.000000 -0.000000 0.000000 0.000000 0.373374
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30 C 2 YZ 0.000000 0.253586 0.000000 0.000000 -0.000000
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31 C 3 S 0.019555 -0.000000 -0.116218 0.000000 -0.000000
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32 C 3 S 0.034949 -0.000000 -0.295422 0.000000 -0.000000
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33 C 3 S -0.218566 -0.000000 0.125088 -0.000000 0.000000
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34 C 3 X 0.000000 0.000000 -0.000000 -0.000000 0.142840
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35 C 3 Y 0.410572 0.087317 0.217461 0.000000 -0.000000
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36 C 3 Z -0.237044 0.151238 -0.125551 -0.000000 -0.000000
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37 C 3 X -0.000000 -0.000000 0.000000 0.000000 -0.094597
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38 C 3 Y -0.049993 -0.066782 -0.138927 0.000000 -0.000000
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39 C 3 Z 0.028863 -0.115670 0.080210 -0.000000 -0.000000
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40 C 3 XX -0.018651 -0.000000 0.094005 0.000000 0.000000
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41 C 3 YY 0.096302 -0.190189 0.024574 0.000000 -0.000000
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42 C 3 ZZ -0.077651 0.190189 -0.118579 -0.000000 -0.000000
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43 C 3 XY -0.000000 -0.000000 0.000000 -0.169367 0.323351
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44 C 3 XZ -0.000000 0.000000 0.000000 -0.293352 -0.186687
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45 C 3 YZ -0.173953 -0.126793 -0.143153 -0.000000 0.000000
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46 N 4 S 0.172010 -0.000000 -0.178298 0.000000 0.000000
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47 N 4 S 0.460165 -0.000000 -0.424150 -0.000000 0.000000
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48 N 4 S -0.125508 0.000000 0.514519 0.000000 -0.000000
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49 N 4 X -0.000000 -0.000000 0.000000 0.000000 0.107151
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50 N 4 Y -0.176414 0.050337 0.148827 -0.000000 -0.000000
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51 N 4 Z 0.101853 0.087186 -0.085926 0.000000 -0.000000
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52 N 4 X 0.000000 0.000000 -0.000000 -0.000000 0.043743
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53 N 4 Y 0.312785 -0.161605 -0.152950 0.000000 0.000000
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54 N 4 Z -0.180587 -0.279908 0.088305 0.000000 0.000000
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55 N 4 XX 0.017773 -0.000000 0.120327 -0.000000 0.000000
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56 N 4 YY 0.018072 0.183824 0.005178 0.000000 -0.000000
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57 N 4 ZZ -0.035844 -0.183824 -0.125505 -0.000000 0.000000
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58 N 4 XY -0.000000 -0.000000 0.000000 -0.155130 -0.218142
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59 N 4 XZ -0.000000 0.000000 0.000000 -0.268693 0.125944
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60 N 4 YZ -0.053916 0.122549 -0.130683 0.000000 0.000000
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61 N 5 S 0.172010 0.000000 -0.178298 0.000000 -0.000000
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62 N 5 S 0.460165 0.000000 -0.424150 0.000000 -0.000000
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63 N 5 S -0.125508 -0.000000 0.514519 -0.000000 -0.000000
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64 N 5 X 0.000000 0.000000 -0.000000 -0.000000 0.107151
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65 N 5 Y 0.176414 0.050337 -0.148827 0.000000 0.000000
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66 N 5 Z 0.101853 -0.087186 -0.085926 -0.000000 0.000000
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67 N 5 X 0.000000 -0.000000 0.000000 0.000000 0.043743
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68 N 5 Y -0.312785 -0.161605 0.152950 -0.000000 0.000000
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69 N 5 Z -0.180587 0.279908 0.088305 0.000000 -0.000000
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70 N 5 XX 0.017773 0.000000 0.120327 0.000000 0.000000
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71 N 5 YY 0.018072 -0.183824 0.005178 -0.000000 -0.000000
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72 N 5 ZZ -0.035844 0.183824 -0.125505 0.000000 -0.000000
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73 N 5 XY -0.000000 0.000000 0.000000 -0.155130 0.218142
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74 N 5 XZ -0.000000 0.000000 -0.000000 0.268693 0.125944
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75 N 5 YZ 0.053916 0.122549 0.130683 -0.000000 -0.000000
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76 N 6 S 0.172010 -0.000000 -0.178298 -0.000000 0.000000
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77 N 6 S 0.460165 -0.000000 -0.424150 -0.000000 0.000000
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78 N 6 S -0.125508 0.000000 0.514519 0.000000 -0.000000
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79 N 6 X -0.000000 0.000000 0.000000 0.000000 0.107151
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80 N 6 Y 0.000000 -0.100673 0.000000 0.000000 -0.000000
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81 N 6 Z -0.203705 0.000000 0.171851 -0.000000 -0.000000
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82 N 6 X 0.000000 -0.000000 -0.000000 -0.000000 0.043743
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83 N 6 Y -0.000000 0.323210 -0.000000 -0.000000 0.000000
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84 N 6 Z 0.361173 -0.000000 -0.176611 0.000000 -0.000000
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85 N 6 XX 0.017773 0.000000 0.120327 0.000000 -0.000000
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86 N 6 YY -0.062802 -0.000000 -0.190847 -0.000000 -0.000000
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87 N 6 ZZ 0.045030 0.000000 0.070519 -0.000000 0.000000
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88 N 6 XY -0.000000 -0.000000 0.000000 0.310260 0.000000
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89 N 6 XZ 0.000000 -0.000000 -0.000000 0.000000 -0.251889
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90 N 6 YZ 0.000000 -0.245098 0.000000 0.000000 -0.000000
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91 H 7 S -0.154507 0.000000 -0.105807 -0.000000 0.000000
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92 H 7 S -0.055650 -0.000000 0.016173 -0.000000 0.000000
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93 H 7 X -0.000000 0.000000 -0.000000 0.000000 0.096950
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94 H 7 Y -0.016338 -0.027524 0.000635 0.000000 0.000000
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95 H 7 Z 0.009433 -0.047673 -0.000367 -0.000000 -0.000000
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96 H 8 S -0.154507 -0.000000 -0.105807 -0.000000 0.000000
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97 H 8 S -0.055650 0.000000 0.016173 0.000000 -0.000000
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98 H 8 X 0.000000 0.000000 -0.000000 -0.000000 0.096950
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99 H 8 Y 0.016338 -0.027524 -0.000635 -0.000000 -0.000000
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100 H 8 Z 0.009433 0.047673 -0.000367 -0.000000 -0.000000
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101 H 9 S -0.154507 0.000000 -0.105807 -0.000000 -0.000000
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102 H 9 S -0.055650 -0.000000 0.016173 0.000000 0.000000
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103 H 9 X 0.000000 0.000000 -0.000000 0.000000 0.096950
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104 H 9 Y 0.000000 0.055048 0.000000 -0.000000 0.000000
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105 H 9 Z -0.018866 -0.000000 0.000733 0.000000 0.000000
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|
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41 42 43 44 45
|
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0.0071 0.0071 0.0071 0.0071 0.0071
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A A A A A
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2 C 1 S 0.355626 0.234915 0.351063 -0.000000 -0.000000
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3 C 1 S -0.325820 -0.275893 -0.412301 0.000000 0.000000
|
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4 C 1 X 0.000000 -0.000000 0.000000 -0.286491 0.164127
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5 C 1 Y -0.033217 -0.167473 -0.125972 0.000000 0.000000
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6 C 1 Z -0.019178 0.036246 -0.161133 -0.000000 -0.000000
|
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7 C 1 X -0.000000 0.000000 -0.000000 0.285274 -0.163429
|
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8 C 1 Y 0.063803 0.067705 0.056189 -0.000000 0.000000
|
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9 C 1 Z 0.036837 -0.009026 0.064438 0.000000 -0.000000
|
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10 C 1 XX -0.234639 -0.110292 -0.164823 0.000000 0.000000
|
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11 C 1 YY 0.209504 -0.026324 0.237268 0.000000 -0.000000
|
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12 C 1 ZZ 0.025135 0.136616 -0.072445 -0.000000 -0.000000
|
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13 C 1 XY 0.000000 -0.000000 0.000000 -0.265284 0.060718
|
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46 47 48 49 50
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0.0066 0.0063 0.0063 0.0061 0.0061
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10 C 1 XX 0.000000 0.097958 0.163515 0.000000 -0.000000
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11 C 1 YY -0.000000 -0.284462 -0.026990 0.000000 0.000000
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13 C 1 XY 0.041089 -0.000000 0.000000 0.117413 0.256839
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18 C 2 S -0.000000 -0.170419 0.002940 0.000000 -0.000000
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19 C 2 X 0.462963 -0.000000 -0.000000 -0.000293 -0.031010
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20 C 2 Y 0.000000 0.005000 0.317561 0.000000 0.000000
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21 C 2 Z 0.000000 -0.065421 0.001128 -0.000000 0.000000
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22 C 2 X -0.284159 0.000000 0.000000 0.000036 0.003773
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28 C 2 XY -0.000000 -0.000000 -0.000000 -0.331679 0.003002
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29 C 2 XZ -0.047445 -0.000000 0.000000 0.002490 0.263867
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31 C 3 S -0.000000 -0.057363 0.103155 -0.000000 0.000000
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33 C 3 S 0.000000 0.082886 -0.149053 0.000000 -0.000000
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34 C 3 X 0.462962 -0.000000 -0.000000 -0.026709 0.015748
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35 C 3 Y -0.000000 0.166317 0.027465 -0.000000 -0.000000
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36 C 3 Z -0.000000 0.224432 0.162009 -0.000000 -0.000000
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37 C 3 X -0.284159 -0.000000 0.000000 0.003250 -0.001916
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42 C 3 ZZ 0.000000 0.190701 0.130019 -0.000000 -0.000000
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43 C 3 XY -0.041089 0.000000 -0.000000 0.112545 -0.258920
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44 C 3 XZ 0.023723 -0.000000 -0.000000 -0.259604 -0.180459
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45 C 3 YZ 0.000000 -0.061767 -0.204228 0.000000 -0.000000
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46 N 4 S -0.000000 -0.016261 0.029243 0.000000 -0.000000
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47 N 4 S -0.000000 -0.059706 0.107368 0.000000 -0.000000
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48 N 4 S -0.000000 -0.083349 0.149887 -0.000000 -0.000000
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49 N 4 X 0.298665 0.000000 0.000000 -0.251106 0.148056
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50 N 4 Y 0.000000 -0.017139 0.002611 0.000000 -0.000000
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51 N 4 Z 0.000000 -0.017787 -0.016872 0.000000 -0.000000
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52 N 4 X -0.293512 -0.000000 -0.000000 0.054247 -0.031985
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53 N 4 Y -0.000000 -0.138209 0.496085 -0.000000 0.000000
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54 N 4 Z -0.000000 0.322718 -0.151582 -0.000000 0.000000
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55 N 4 XX -0.000000 -0.179165 0.322191 0.000000 0.000000
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56 N 4 YY 0.000000 0.054986 -0.333632 -0.000000 -0.000000
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57 N 4 ZZ -0.000000 0.124178 0.011440 -0.000000 -0.000000
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58 N 4 XY 0.106977 -0.000000 -0.000000 0.433985 -0.127835
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59 N 4 XZ -0.061763 0.000000 0.000000 -0.121138 0.293215
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60 N 4 YZ -0.000000 -0.196813 0.197428 0.000000 0.000000
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61 N 5 S 0.000000 -0.017173 -0.028666 0.000000 -0.000000
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62 N 5 S 0.000000 -0.063053 -0.105251 0.000000 -0.000000
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63 N 5 S -0.000000 -0.088022 -0.146931 -0.000000 0.000000
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64 N 5 X 0.298665 -0.000000 0.000000 0.253858 0.143486
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65 N 5 Y -0.000000 0.017211 0.002019 -0.000000 -0.000000
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66 N 5 Z 0.000000 -0.017247 0.017477 0.000000 0.000000
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67 N 5 X -0.293512 0.000000 -0.000000 -0.054841 -0.030997
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68 N 5 Y 0.000000 0.153751 0.491049 0.000000 0.000000
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69 N 5 Z -0.000000 0.327315 0.140370 -0.000000 -0.000000
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70 N 5 XX -0.000000 -0.189210 -0.315837 -0.000000 0.000000
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72 N 5 ZZ -0.000000 0.123751 -0.015717 -0.000000 -0.000000
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73 N 5 XY -0.106977 -0.000000 0.000000 0.436324 0.119957
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74 N 5 XZ -0.061763 0.000000 0.000000 0.126652 0.290972
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75 N 5 YZ 0.000000 0.202921 0.190533 0.000000 -0.000000
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76 N 6 S -0.000000 0.033434 -0.000577 -0.000000 -0.000000
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77 N 6 S -0.000000 0.122759 -0.002117 -0.000000 -0.000000
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78 N 6 S -0.000000 0.171372 -0.002956 -0.000000 0.000000
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79 N 6 X 0.298665 -0.000000 -0.000000 -0.002752 -0.291542
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80 N 6 Y 0.000000 -0.000432 -0.027432 -0.000000 0.000000
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81 N 6 Z -0.000000 0.012231 -0.000211 -0.000000 0.000000
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82 N 6 X -0.293512 0.000000 -0.000000 0.000594 0.062982
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83 N 6 Y -0.000000 0.003790 0.240729 0.000000 -0.000000
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84 N 6 Z 0.000000 0.577861 -0.009968 0.000000 -0.000000
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85 N 6 XX 0.000000 0.368375 -0.006354 0.000000 -0.000000
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88 N 6 XY 0.000000 0.000000 0.000000 0.220562 -0.001996
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89 N 6 XZ 0.123526 -0.000000 0.000000 0.004782 0.506687
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90 N 6 YZ -0.000000 -0.002396 -0.152191 -0.000000 0.000000
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91 H 7 S 0.000000 -0.009565 0.017200 0.000000 0.000000
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92 H 7 S 0.000000 0.020540 -0.036937 0.000000 0.000000
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93 H 7 X -0.003396 0.000000 -0.000000 0.050331 -0.029676
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98 H 8 X -0.003396 0.000000 -0.000000 -0.050882 -0.028760
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99 H 8 Y -0.000000 0.005874 -0.019766 -0.000000 0.000000
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100 H 8 Z 0.000000 -0.026702 0.006645 0.000000 0.000000
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101 H 9 S 0.000000 0.019666 -0.000339 0.000000 -0.000000
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51 52 53 54 55
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0.0054 0.0054 0.0046 0.0046 0.0031
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A A A A A
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2 C 1 S -0.128871 0.221466 -0.000000 -0.000000 -0.034821
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3 C 1 S 0.035080 -0.060286 0.000000 0.000000 0.096496
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4 C 1 X 0.000000 0.000000 -0.164329 -0.275878 -0.000000
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5 C 1 Y -0.011484 0.231750 0.000000 0.000000 -0.112850
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6 C 1 Z -0.219469 0.009940 0.000000 -0.000000 0.098250
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7 C 1 X -0.000000 0.000000 0.096511 0.162025 0.000000
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8 C 1 Y 0.266880 -0.366329 -0.000000 0.000000 -0.057447
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9 C 1 Z 0.061418 -0.265426 0.000000 -0.000000 -0.157474
|
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10 C 1 XX 0.057479 -0.098778 -0.000000 0.000000 0.038179
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11 C 1 YY 0.110544 -0.054405 -0.000000 0.000000 -0.328056
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12 C 1 ZZ -0.168023 0.153183 0.000000 -0.000000 0.289878
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13 C 1 XY -0.000000 -0.000000 0.111084 0.324784 0.000000
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14 C 1 XZ 0.000000 0.000000 0.204523 0.103824 -0.000000
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15 C 1 YZ 0.121420 -0.299039 0.000000 -0.000000 0.225823
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16 C 2 S 0.113744 0.000394 0.000000 0.000000 0.062457
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17 C 2 S 0.256238 0.000887 0.000000 0.000000 0.148865
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18 C 2 S -0.069752 -0.000241 -0.000000 0.000000 -0.412531
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19 C 2 X 0.000000 -0.000000 0.321186 -0.004548 -0.000000
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20 C 2 Y -0.000722 0.213256 -0.000000 0.000000 -0.042642
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21 C 2 Z -0.237964 -0.000823 0.000000 -0.000000 -0.207797
|
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22 C 2 X -0.000000 0.000000 -0.188634 0.002671 0.000000
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23 C 2 Y -0.000314 0.092846 0.000000 -0.000000 0.032439
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24 C 2 Z 0.520614 0.001802 0.000000 -0.000000 -0.549299
|
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25 C 2 XX -0.114288 -0.000395 -0.000000 0.000000 -0.163218
|
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26 C 2 YY 0.376683 0.001304 -0.000000 0.000000 0.145239
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27 C 2 ZZ -0.262395 -0.000908 0.000000 -0.000000 0.017979
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28 C 2 XY 0.000000 -0.000000 0.001900 0.141485 0.000000
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29 C 2 XZ -0.000000 -0.000000 0.387902 -0.005493 0.000000
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30 C 2 YZ 0.000308 -0.090906 0.000000 0.000000 0.127125
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31 C 3 S -0.056539 -0.098702 -0.000000 -0.000000 -0.047847
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32 C 3 S -0.127368 -0.222352 -0.000000 -0.000000 -0.114044
|
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33 C 3 S 0.034671 0.060527 0.000000 0.000000 0.316035
|
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34 C 3 X -0.000000 0.000000 -0.156857 0.280426 0.000000
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35 C 3 Y 0.009914 0.231824 0.000000 0.000000 0.187299
|
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36 C 3 Z -0.219397 -0.011458 0.000000 -0.000000 0.006029
|
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37 C 3 X 0.000000 0.000000 0.092123 -0.164696 -0.000000
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38 C 3 Y -0.264392 -0.368168 -0.000000 -0.000000 0.326826
|
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39 C 3 Z 0.059619 0.265845 -0.000000 0.000000 -0.275543
|
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40 C 3 XX 0.056809 0.099174 -0.000000 -0.000000 0.125039
|
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41 C 3 YY 0.110173 0.055168 -0.000000 0.000000 -0.259212
|
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42 C 3 ZZ -0.166981 -0.154342 0.000000 -0.000000 0.134172
|
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43 C 3 XY 0.000000 0.000000 -0.102318 0.327806 -0.000000
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44 C 3 XZ 0.000000 0.000000 0.201657 -0.109576 0.000000
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79 N 6 X 0.000000 -0.000000 -0.399837 0.005662 -0.000000
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81 N 6 Z -0.291508 -0.001009 -0.000000 -0.000000 0.119397
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82 N 6 X -0.000000 0.000000 0.534779 -0.007572 0.000000
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83 N 6 Y -0.000118 0.034802 -0.000000 0.000000 -0.043910
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84 N 6 Z 0.349595 0.001210 0.000000 -0.000000 0.311691
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85 N 6 XX 0.283116 0.000980 0.000000 0.000000 -0.305478
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86 N 6 YY -0.453156 -0.001568 -0.000000 0.000000 -0.219858
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56 57 58 59 60
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0.0031 0.0031 0.0031 0.0030 0.0027
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11 C 1 YY -0.021649 0.000000 -0.000000 0.000000 -0.000288
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36 C 3 Z -0.166098 0.000000 0.000000 0.000000 0.131358
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39 C 3 Z -0.125476 0.000000 -0.000000 -0.000000 0.231428
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40 C 3 XX 0.116214 -0.000000 0.000000 -0.000000 -0.065460
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42 C 3 ZZ -0.318596 -0.000000 0.000000 0.000000 0.065748
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43 C 3 XY 0.000000 0.172725 0.114873 0.188132 0.000000
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44 C 3 XZ -0.000000 0.074672 -0.171809 -0.108618 -0.000000
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45 C 3 YZ 0.113251 0.000000 -0.000000 -0.000000 0.066037
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46 N 4 S -0.171684 0.000000 -0.000000 -0.000000 -0.117844
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47 N 4 S -0.391537 0.000000 -0.000000 -0.000000 -0.271909
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48 N 4 S 0.244127 -0.000000 0.000000 0.000000 0.303369
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49 N 4 X 0.000000 -0.063481 -0.104845 0.170911 0.000000
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50 N 4 Y -0.063974 0.000000 -0.000000 -0.000000 -0.008603
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51 N 4 Z 0.059220 -0.000000 -0.000000 -0.000000 0.004967
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52 N 4 X -0.000000 0.044347 0.073243 -0.264281 -0.000000
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53 N 4 Y -0.246963 0.000000 -0.000000 -0.000000 -0.227277
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54 N 4 Z 0.016106 -0.000000 0.000000 0.000000 0.131219
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55 N 4 XX 0.217506 -0.000000 0.000000 0.000000 0.332681
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56 N 4 YY -0.234167 0.000000 -0.000000 -0.000000 -0.258717
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57 N 4 ZZ 0.016662 -0.000000 0.000000 -0.000000 -0.073964
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58 N 4 XY 0.000000 -0.400260 -0.280868 0.377673 0.000000
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59 N 4 XZ 0.000000 -0.158025 0.397526 -0.218050 -0.000000
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60 N 4 YZ 0.270118 -0.000000 0.000000 0.000000 0.184752
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61 N 5 S 0.245890 -0.000000 -0.000000 -0.000000 -0.117844
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62 N 5 S 0.560769 -0.000000 -0.000000 -0.000000 -0.271909
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63 N 5 S -0.349644 0.000000 0.000000 0.000000 0.303369
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64 N 5 X 0.000000 -0.059005 0.107313 0.170911 0.000000
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65 N 5 Y -0.102507 -0.000000 0.000000 -0.000000 0.008603
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66 N 5 Z -0.065969 0.000000 0.000000 0.000000 0.004967
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67 N 5 X -0.000000 0.041220 -0.074967 -0.264281 -0.000000
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68 N 5 Y -0.291946 0.000000 0.000000 0.000000 0.227277
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69 N 5 Z -0.130039 -0.000000 0.000000 -0.000000 0.131219
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70 N 5 XX -0.311517 0.000000 0.000000 0.000000 0.332681
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71 N 5 YY 0.343537 0.000000 -0.000000 -0.000000 -0.258717
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74 N 5 XZ -0.000000 -0.174657 -0.390823 -0.218050 -0.000000
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75 N 5 YZ 0.381432 -0.000000 -0.000000 -0.000000 -0.184752
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76 N 6 S -0.074206 -0.000000 0.000000 0.000000 -0.117844
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77 N 6 S -0.169232 -0.000000 0.000000 0.000000 -0.271909
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78 N 6 S 0.105518 0.000000 -0.000000 -0.000000 0.303369
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79 N 6 X 0.000000 0.122487 -0.002468 0.170911 0.000000
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80 N 6 Y 0.025177 -0.000000 0.000000 0.000000 -0.000000
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81 N 6 Z -0.036745 -0.000000 0.000000 0.000000 -0.009934
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82 N 6 X -0.000000 -0.085567 0.001724 -0.264281 -0.000000
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83 N 6 Y -0.142889 0.000000 0.000000 -0.000000 0.000000
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84 N 6 Z -0.095923 -0.000000 0.000000 -0.000000 -0.262438
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85 N 6 XX 0.094011 0.000000 -0.000000 0.000000 0.332681
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90 N 6 YZ 0.012582 0.000000 -0.000000 0.000000 -0.000000
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91 H 7 S -0.403772 0.000000 -0.000000 0.000000 0.692074
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92 H 7 S 0.029953 0.000000 -0.000000 -0.000000 -0.117004
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93 H 7 X 0.000000 0.081482 0.134575 0.229157 0.000000
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95 H 7 Z 0.106573 0.000000 -0.000000 -0.000000 0.115245
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98 H 8 X -0.000000 0.075737 -0.137742 0.229157 0.000000
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99 H 8 Y 0.177532 -0.000000 -0.000000 0.000000 0.199610
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100 H 8 Z 0.034955 0.000000 -0.000000 0.000000 0.115245
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101 H 9 S -0.174520 -0.000000 0.000000 0.000000 0.692074
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104 H 9 Y 0.250577 -0.000000 -0.000000 0.000000 0.000000
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105 H 9 Z 0.051673 0.000000 -0.000000 -0.000000 -0.230489
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|
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61 62 63 64 65
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0.0027 0.0027 0.0023 0.0023 0.0019
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A A A A A
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2 C 1 S -0.142804 0.083758 0.000000 -0.645384 -0.323872
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3 C 1 S 0.858208 -0.503358 -0.000000 0.018685 0.296235
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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 -0.304741 -0.008650 -0.159846 -0.254404 0.012222
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6 C 1 Z 0.012001 0.317525 0.276861 -0.146880 -0.005998
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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 -0.044903 0.232684 0.181979 -0.020793 0.403199
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9 C 1 Z -0.232885 -0.220813 -0.315197 -0.012005 0.475262
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10 C 1 XX 0.201627 -0.118259 -0.000000 -0.283727 0.313594
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11 C 1 YY -0.313511 -0.228097 -0.351846 0.146632 -0.187317
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12 C 1 ZZ 0.111884 0.346356 0.351846 0.137095 -0.126278
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13 C 1 XY -0.000000 -0.000000 0.000000 -0.000000 0.000000
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15 C 1 YZ 0.051729 0.244312 0.234564 0.009537 0.261290
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16 C 2 S -0.000130 -0.050556 -0.000000 -0.288509 0.271478
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17 C 2 S -0.000424 -0.165136 0.000000 -0.645384 0.648753
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18 C 2 S 0.002550 0.992414 -0.000000 0.018685 -0.593392
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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 -0.324085 0.002696 0.319691 -0.000000 0.000012
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21 C 2 Z 0.000766 0.298245 0.000000 0.293760 0.015195
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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 0.356878 -0.002969 -0.363958 0.000000 -0.000218
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24 C 2 Z 0.000462 0.179619 0.000000 0.024010 1.175450
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25 C 2 XX 0.000599 0.233158 -0.000000 -0.283727 -0.628166
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26 C 2 YY -0.000099 -0.038463 0.000000 0.132326 0.676060
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30 C 2 YZ 0.475010 -0.003952 -0.469128 0.000000 0.000167
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31 C 3 S 0.043849 0.024914 -0.000000 -0.288509 -0.135950
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32 C 3 S 0.143229 0.081378 -0.000000 -0.645384 -0.324881
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33 C 3 S -0.860758 -0.489057 0.000000 0.018685 0.297158
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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 -0.304683 0.013720 -0.159846 0.254404 -0.012237
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36 C 3 Z -0.010369 0.317711 -0.276861 -0.146880 -0.005976
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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 -0.046096 -0.231927 0.181979 0.020793 -0.404890
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39 C 3 Z 0.231741 -0.224678 0.315197 -0.012005 0.475987
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40 C 3 XX -0.202226 -0.114899 0.000000 -0.283727 0.314571
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41 C 3 YY 0.312326 -0.233304 0.351846 0.146632 -0.187399
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42 C 3 ZZ -0.110099 0.348203 -0.351846 0.137095 -0.127173
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43 C 3 XY 0.000000 0.000000 0.000000 0.000000 0.000000
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47 N 4 S -0.201186 -0.114308 -0.000000 -0.500845 -0.272534
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48 N 4 S 0.028809 0.016368 0.000000 0.698793 0.237024
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49 N 4 X 0.000000 0.000000 -0.000000 -0.000000 0.000000
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50 N 4 Y -0.181616 0.160780 0.218818 -0.119414 -0.248461
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51 N 4 Z -0.158330 0.367249 0.379004 0.068944 -0.102480
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52 N 4 X -0.000000 -0.000000 0.000000 0.000000 -0.000000
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53 N 4 Y 0.055365 -0.470470 -0.277371 0.331957 0.145029
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54 N 4 Z 0.468474 -0.603189 -0.480421 -0.191656 -0.413438
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55 N 4 XX -0.050546 -0.028719 0.000000 -0.210163 0.136504
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56 N 4 YY -0.177606 0.431897 0.350944 -0.041178 -0.006135
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61 N 5 S 0.085504 -0.050150 0.000000 -0.244329 -0.123169
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62 N 5 S 0.200590 -0.117651 0.000000 -0.500845 -0.271687
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63 N 5 S -0.028723 0.016847 -0.000000 0.698793 0.236288
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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 -0.182435 -0.157751 0.218818 0.119414 0.248131
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66 N 5 Z 0.160211 0.364599 -0.379004 0.068944 -0.102926
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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 0.057780 0.469528 -0.277371 -0.331957 -0.143987
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69 N 5 Z -0.471553 -0.595368 0.480421 -0.191656 -0.413179
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70 N 5 XX 0.050396 -0.029558 -0.000000 -0.210163 0.136080
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71 N 5 YY 0.179818 0.428923 -0.350944 -0.041178 -0.006191
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72 N 5 ZZ -0.230214 -0.399365 0.350944 0.251341 -0.129889
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66 67 68 69 70
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43 C 3 XY -0.000000 -0.000000 0.397469 0.186534 0.000000
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45 C 3 YZ 0.266657 0.157401 0.000000 0.000000 0.859494
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47 N 4 S 0.470971 0.000000 -0.000000 -0.000000 0.096718
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51 N 4 Z -0.248423 0.267003 0.000000 0.000000 -0.138364
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52 N 4 X -0.000000 0.000000 -0.032659 0.018509 -0.000000
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53 N 4 Y -0.579992 -0.499341 -0.000000 -0.000000 0.154297
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54 N 4 Z 0.143995 -0.864883 -0.000000 -0.000000 -0.146731
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55 N 4 XX -0.235895 0.000000 0.000000 0.000000 -0.026905
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56 N 4 YY -0.030944 -0.265419 -0.000000 -0.000000 -0.134697
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62 N 5 S -0.471647 -0.000000 -0.000000 -0.000000 -0.089891
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65 N 5 Y 0.184312 0.154154 0.000000 0.000000 -0.062648
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66 N 5 Z 0.248168 -0.267003 -0.000000 -0.000000 0.167454
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67 N 5 X -0.000000 -0.000000 0.032373 0.019037 -0.000000
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68 N 5 Y -0.580351 -0.499341 -0.000000 -0.000000 0.135488
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70 N 5 XX 0.236233 -0.000000 0.000000 0.000000 0.025006
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78 N 6 S -0.000588 -0.000000 -0.000000 -0.000000 -0.035137
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80 N 6 Y -0.246057 -0.308309 -0.000000 -0.000000 -0.317804
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82 N 6 X -0.000000 0.000000 0.000286 -0.037546 -0.000000
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91 H 7 S -0.535478 0.000000 0.000000 -0.000000 1.242042
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92 H 7 S 0.032756 -0.000000 0.000000 0.000000 0.087056
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71 72 73 74 75
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0.0013 0.0013 0.0012 0.0012 0.0012
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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 -0.628185 0.616549 -0.315344 0.059660 0.313741
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17 C 2 S -0.036988 -0.301650 -0.000154 0.089906 1.489577
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22 C 2 X -0.000000 0.000000 0.000000 0.000000 0.000000
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38 C 3 Y 0.495666 -0.616549 -0.315138 -0.060904 -0.313756
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51 N 4 Z -0.239191 -0.070478 0.039998 -0.198321 0.243602
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52 N 4 X 0.000000 -0.000000 -0.000000 -0.000000 0.000000
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53 N 4 Y -0.139250 -0.200876 0.930324 -0.173862 -0.740294
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54 N 4 Z -0.035857 0.115976 -0.176943 0.726799 -0.763680
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55 N 4 XX 0.013345 -0.417480 -0.520241 0.299039 0.135316
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68 N 5 Y 0.157570 0.200876 0.929722 0.177531 0.740291
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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 -0.007090 -0.000000 0.625708 0.001234 0.000020
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84 N 6 Z 0.230579 -0.231951 -0.001768 1.031461 0.518532
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85 N 6 XX -0.029971 -0.417480 0.001029 -0.600128 -0.270624
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86 N 6 YY 0.388833 0.228348 -0.000906 0.528229 0.160527
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87 N 6 ZZ -0.358862 0.189132 -0.000123 0.071899 0.110097
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86 87 88 89 90
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0.0006 0.0005 0.0004 0.0004 0.0004
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32 C 3 S -0.009189 -0.005750 -0.460822 0.280456 -0.492826
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33 C 3 S 1.739275 1.088211 -2.044100 -3.361787 5.907442
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36 C 3 Z -0.093395 0.251431 -0.119580 0.136183 0.090191
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38 C 3 Y -0.504698 1.781067 1.800431 1.594630 -3.666579
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39 C 3 Z -1.903156 2.441089 -1.039479 -1.778505 1.627985
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40 C 3 XX -0.079022 -0.049442 0.311173 0.432308 -0.759665
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41 C 3 YY 0.003068 0.065047 -0.038970 -0.101468 0.288634
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42 C 3 ZZ 0.075954 -0.015606 -0.272203 -0.330839 0.471031
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46 N 4 S 0.468208 0.292943 -0.507608 0.182503 -0.320699
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47 N 4 S 0.892678 0.558521 -0.925921 0.329027 -0.578178
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48 N 4 S -3.876549 -2.425437 4.409385 -1.795315 3.154785
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50 N 4 Y -0.014455 -0.125462 -0.013102 -0.063311 -0.052705
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51 N 4 Z 0.130188 -0.120187 0.007565 -0.126153 -0.062303
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52 N 4 X -0.000000 0.000000 -0.000000 -0.000000 0.000000
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53 N 4 Y -0.616160 0.954267 1.586886 -1.873181 0.635912
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54 N 4 Z -1.046466 1.665824 -0.916189 -1.553940 -1.869176
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55 N 4 XX 0.031006 0.019400 -0.230770 0.092203 -0.162023
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56 N 4 YY 0.029119 0.121599 0.089370 -0.352456 -0.109627
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57 N 4 ZZ -0.060125 -0.140999 0.141400 0.260252 0.271650
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61 N 5 S -0.492431 0.261922 -0.507608 0.186684 0.318756
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62 N 5 S -0.938861 0.499376 -0.925921 0.336567 0.574674
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63 N 5 S 4.077104 -2.168591 4.409385 -1.836453 -3.135668
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66 N 5 Z -0.119342 -0.128245 0.007565 -0.125329 0.063627
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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 -0.531224 -0.991320 -1.586886 1.881369 0.616149
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69 N 5 Z 0.898280 1.728626 -0.916189 -1.529387 1.885407
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70 N 5 XX -0.032611 0.017345 -0.230770 0.094316 0.161041
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71 N 5 YY -0.039639 0.119379 0.089370 -0.350997 0.113330
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72 N 5 ZZ 0.072249 -0.136724 0.141400 0.256681 -0.274371
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81 N 6 Z -0.004015 0.091977 -0.015129 -0.016684 0.000088
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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 -2.257892 -0.072914 -0.000000 -0.017170 -2.625526
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84 N 6 Z -0.000537 0.012298 1.832379 1.709872 -0.009001
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85 N 6 XX 0.001604 -0.036745 -0.230770 -0.186520 0.000982
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86 N 6 YY -0.010267 0.235179 0.167415 0.121138 -0.000638
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87 N 6 ZZ 0.008663 -0.198433 0.063355 0.065382 -0.000344
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100 H 8 Z -0.285331 -0.541511 -0.083395 -0.027469 0.006180
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105 H 9 Z -0.000135 0.003084 0.166790 -0.017055 0.000090
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96 97 98 99
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0.0002 0.0001 0.0001 0.0001
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A A A A
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11 C 1 YY -0.028762 -0.253953 0.330940 0.301740
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12 C 1 ZZ 0.028761 0.017212 0.086323 0.094443
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53 N 4 Y 1.674521 -0.506173 -0.036559 -0.858527
|
|
54 N 4 Z 2.900352 -0.540002 0.509892 0.495671
|
|
55 N 4 XX -0.000000 0.074274 0.126441 0.167330
|
|
56 N 4 YY 0.124438 -0.079149 -0.026069 -0.071712
|
|
57 N 4 ZZ -0.124438 0.004876 -0.100372 -0.095618
|
|
58 N 4 XY 0.000000 0.000000 0.000000 -0.000000
|
|
59 N 4 XZ 0.000000 -0.000000 -0.000000 -0.000000
|
|
60 N 4 YZ 0.082959 -0.042539 0.000030 -0.023905
|
|
61 N 5 S 0.000000 0.087424 -0.154087 0.321551
|
|
62 N 5 S 0.000000 0.158564 -0.279472 0.581809
|
|
63 N 5 S -0.000002 -0.632781 1.115292 -2.720057
|
|
64 N 5 X 0.000000 -0.000000 -0.000000 -0.000000
|
|
65 N 5 Y -0.148073 -0.014643 -0.022018 -0.009314
|
|
66 N 5 Z 0.256470 0.038949 0.014188 -0.005378
|
|
67 N 5 X -0.000000 0.000000 0.000000 0.000000
|
|
68 N 5 Y 1.674520 0.505564 -0.044043 0.858527
|
|
69 N 5 Z -2.900352 -0.547650 -0.501847 0.495671
|
|
70 N 5 XX 0.000000 0.072354 -0.127526 0.167330
|
|
71 N 5 YY -0.124438 -0.078746 0.027237 -0.071712
|
|
72 N 5 ZZ 0.124438 0.006392 0.100288 -0.095618
|
|
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 0.082959 0.042535 -0.000599 0.023905
|
|
76 N 6 S 0.000000 -0.177168 0.001310 0.321551
|
|
77 N 6 S 0.000000 -0.321334 0.002377 0.581809
|
|
78 N 6 S -0.000000 1.282351 -0.009485 -2.720057
|
|
79 N 6 X 0.000000 0.000000 0.000000 -0.000000
|
|
80 N 6 Y 0.296146 -0.000357 -0.047197 -0.000000
|
|
81 N 6 Z 0.000000 0.013767 -0.000102 0.010755
|
|
82 N 6 X -0.000000 -0.000000 -0.000000 -0.000000
|
|
83 N 6 Y -3.349042 0.006318 0.835890 -0.000000
|
|
84 N 6 Z -0.000000 0.332364 -0.002458 -0.991342
|
|
85 N 6 XX 0.000000 -0.146627 0.001085 0.167330
|
|
86 N 6 YY -0.000000 0.094829 -0.000701 -0.107571
|
|
87 N 6 ZZ -0.000000 0.051799 -0.000383 -0.059760
|
|
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 -0.165918 0.000555 0.073392 -0.000000
|
|
91 H 7 S -0.000000 0.429077 0.730447 -0.458885
|
|
92 H 7 S 0.000001 1.281887 2.182244 -1.489919
|
|
93 H 7 X -0.000000 0.000000 -0.000000 0.000000
|
|
94 H 7 Y 0.217401 -0.489132 -0.756536 0.610446
|
|
95 H 7 Z 0.376549 0.205597 0.481894 -0.352441
|
|
96 H 8 S 0.000000 0.417987 -0.736712 -0.458885
|
|
97 H 8 S -0.000001 1.248755 -2.200962 -1.489920
|
|
98 H 8 X -0.000000 0.000000 0.000000 -0.000000
|
|
99 H 8 Y 0.217401 0.477642 -0.763687 -0.610446
|
|
100 H 8 Z -0.376549 0.198289 -0.484881 -0.352441
|
|
101 H 9 S 0.000000 -0.847064 0.006266 -0.458885
|
|
102 H 9 S -0.000000 -2.530642 0.018719 -1.489920
|
|
103 H 9 X 0.000000 0.000000 0.000000 -0.000000
|
|
104 H 9 Y -0.434802 0.000583 0.077140 -0.000000
|
|
105 H 9 Z -0.000000 1.039194 -0.007687 0.704882
|
|
... END OF RIGHT EOM NATURAL ORBITALS ...
|
|
..... DONE WITH EOM-CCSD .....
|
|
STEP CPU TIME = 37.68 TOTAL CPU TIME = 101.1 ( 1.7 MIN)
|
|
TOTAL WALL CLOCK TIME= 102.3 SECONDS, CPU UTILIZATION IS 98.86%
|
|
|
|
EOM-CCSD HAS FINISHED, NOW ENTERING THE MMCC23 PROGRAM
|
|
TO COMPUTE CR-EOMCCSD(T) AND/OR CR-CC(2,3) TRIPLES CORRECTIONS
|
|
|
|
------------------ -------------------
|
|
CR-CC(2,3) PROGRAM M. WLOCH, P.PIECUCH
|
|
------------------ -------------------
|
|
|
|
A TOTAL OF 1 STATES WILL BE TRIPLES CORRECTED
|
|
|
|
BEGINNING TRIPLES CORRECTION FOR STATE 0
|
|
MEMORY REQUIRED FOR XINTQUA= 17714502
|
|
MEMORY REQUIRED FOR XINTRIPL= 17452422
|
|
MEMORY REQUIRED FOR XINTRIH= 11122722
|
|
MEMORY REQUIRED FOR DEN12CR= 2740140 MTRIP= 1
|
|
MEMORY REQUIRED FOR XT3WT2NNN= 30650097 MTRIP= 1
|
|
LAMBDA CORRECTION FOR ROOT NO. 0
|
|
THE LARGEST L1 AND L2 AMPLITUDES FOR THIS ROOT ARE
|
|
|
|
GROUND STATE CCSD TOTAL ENERGY= -279.5911392890
|
|
|
|
MAIN RESULTS: CR-CC(2,3) = CR-CC(2,3),D = CR-CCSD(T)_L CALCULATIONS
|
|
[SEE P. PIECUCH AND M. WLOCH, J. CHEM. PHYS. 123, 224105 (2005);
|
|
P. PIECUCH, M. WLOCH, J.R. GOUR, AND A. KINAL, CHEM. PHYS. LETT.
|
|
418, 463 (2005)]
|
|
|
|
GROUND STATE CR-CC(2,3),A CORRECTION -0.033673, TOTAL E= -279.6248119636
|
|
GROUND STATE CR-CC(2,3),B CORRECTION -0.031700, TOTAL E= -279.6228397711
|
|
GROUND STATE CR-CC(2,3),C CORRECTION -0.038687, TOTAL E= -279.6298267875
|
|
GROUND STATE CR-CC(2,3),D CORRECTION -0.038648, TOTAL E= -279.6297873340
|
|
|
|
CR-CC(2,3),A ENERGY IS IDENTICAL TO THE CCSD(2)_T ENERGY.
|
|
CR-CC(2,3),D ENERGY IS IDENTICAL TO COMPLETE CR-CC(2,3) ENERGY (CR-CCSD(T)_L)
|
|
|
|
ADDITIONAL RESULTS: GROUND-STATE CR-EOMCCSD(T) CALCULATIONS
|
|
[SEE K. KOWALSKI AND P. PIECUCH, J. CHEM. PHYS. 120, 1715 (2004)]
|
|
|
|
GROUND STATE CR-CCSD(T)IA CORRECTION -0.023023, TOTAL E= -279.6141621594
|
|
GROUND STATE CR-CCSD(T)IB CORRECTION -0.021577, TOTAL E= -279.6127163493
|
|
GROUND STATE CR-CCSD(T)IC CORRECTION -0.026677, TOTAL E= -279.6178164322
|
|
GROUND STATE CR-CCSD(T)ID CORRECTION -0.026647, TOTAL E= -279.6177859908
|
|
GROUND STATE CR-CCSD(T)IIA CORRECTION -0.024566, TOTAL E= -279.6157048509
|
|
GROUND STATE CR-CCSD(T)IIB CORRECTION -0.023115, TOTAL E= -279.6142539506
|
|
GROUND STATE CR-CCSD(T)IIC CORRECTION -0.028233, TOTAL E= -279.6193719712
|
|
GROUND STATE CR-CCSD(T)IID CORRECTION -0.028202, TOTAL E= -279.6193414222
|
|
|
|
SUMMARY OF CR-CC(2,3) OR CR-CCSD(T)_L CALCULATIONS
|
|
|
|
THE MOST ACCURATE ENERGETICS IS PROVIDED BY CR-CC(2,3) = CR-CC(2,3),D
|
|
|
|
CCSD ENERGY: -279.5911392890 CORR.E= -0.8738198855
|
|
CR-CC(2,3),A OR CCSD(2)_T ENERGY: -279.6248119636 CORR.E= -0.9074925601
|
|
CR-CC(2,3) OR CR-CCSD(T)_L ENERGY: -279.6297873340 CORR.E= -0.9124679305
|
|
CPU TIME FOR TRIPLES CORRECTION FOR THIS STATE= 120.3
|
|
|
|
.... DONE WITH MMCC(2,3) TRIPLES CORRECTIONS ....
|
|
STEP CPU TIME = 120.26 TOTAL CPU TIME = 221.3 ( 3.7 MIN)
|
|
TOTAL WALL CLOCK TIME= 222.6 SECONDS, CPU UTILIZATION IS 99.43%
|
|
|
|
--------------------------------------
|
|
CCSD PROPERTIES...FOR THE GROUND STATE
|
|
USING THE EXPECTATION VALUE DENSITY
|
|
--------------------------------------
|
|
|
|
---------------------------------------
|
|
MULLIKEN AND LOWDIN POPULATION ANALYSES
|
|
---------------------------------------
|
|
|
|
----- POPULATIONS IN EACH AO -----
|
|
MULLIKEN LOWDIN
|
|
1 C 1 S 2.00361 1.87170
|
|
2 C 1 S 0.69977 0.50124
|
|
3 C 1 S 0.34837 0.26659
|
|
4 C 1 X 0.51193 0.46126
|
|
5 C 1 Y 0.74266 0.65346
|
|
6 C 1 Z 0.72585 0.64138
|
|
7 C 1 X 0.33818 0.36999
|
|
8 C 1 Y 0.16101 0.31074
|
|
9 C 1 Z 0.13441 0.28955
|
|
10 C 1 XX 0.04172 0.08783
|
|
11 C 1 YY 0.01606 0.19697
|
|
12 C 1 ZZ 0.01628 0.20689
|
|
13 C 1 XY 0.02396 0.02642
|
|
14 C 1 XZ 0.06045 0.04613
|
|
15 C 1 YZ 0.00000 0.13469
|
|
16 C 2 S 2.00361 1.87150
|
|
17 C 2 S 0.69977 0.50118
|
|
18 C 2 S 0.34837 0.26648
|
|
19 C 2 X 0.51193 0.46126
|
|
20 C 2 Y 0.71744 0.63249
|
|
21 C 2 Z 0.75107 0.66192
|
|
22 C 2 X 0.33818 0.36999
|
|
23 C 2 Y 0.12110 0.27979
|
|
24 C 2 Z 0.17431 0.32070
|
|
25 C 2 XX 0.04623 0.08791
|
|
26 C 2 YY 0.02892 0.22802
|
|
27 C 2 ZZ 0.02780 0.21065
|
|
28 C 2 XY 0.01243 0.05599
|
|
29 C 2 XZ 0.04308 0.01656
|
|
30 C 2 YZ 0.00000 0.09012
|
|
31 C 3 S 2.00361 1.87170
|
|
32 C 3 S 0.69977 0.50124
|
|
33 C 3 S 0.34837 0.26659
|
|
34 C 3 X 0.51193 0.46126
|
|
35 C 3 Y 0.74266 0.65346
|
|
36 C 3 Z 0.72585 0.64138
|
|
37 C 3 X 0.33818 0.36999
|
|
38 C 3 Y 0.16101 0.31074
|
|
39 C 3 Z 0.13441 0.28955
|
|
40 C 3 XX 0.04172 0.08783
|
|
41 C 3 YY 0.01606 0.19697
|
|
42 C 3 ZZ 0.01628 0.20689
|
|
43 C 3 XY 0.02396 0.02642
|
|
44 C 3 XZ 0.06045 0.04613
|
|
45 C 3 YZ 0.00000 0.13469
|
|
46 N 4 S 2.00369 1.89495
|
|
47 N 4 S 0.78952 0.57417
|
|
48 N 4 S 0.73219 0.38877
|
|
49 N 4 X 0.62959 0.57310
|
|
50 N 4 Y 0.88324 0.81756
|
|
51 N 4 Z 0.79379 0.72548
|
|
52 N 4 X 0.46701 0.49216
|
|
53 N 4 Y 0.51768 0.54241
|
|
54 N 4 Z 0.34830 0.43390
|
|
55 N 4 XX 0.01770 0.15022
|
|
56 N 4 YY 0.01157 0.17761
|
|
57 N 4 ZZ 0.01097 0.19313
|
|
58 N 4 XY 0.01008 0.01332
|
|
59 N 4 XZ 0.01451 0.01589
|
|
60 N 4 YZ 0.00000 0.02986
|
|
61 N 5 S 2.00369 1.89495
|
|
62 N 5 S 0.78952 0.57417
|
|
63 N 5 S 0.73219 0.38877
|
|
64 N 5 X 0.62959 0.57310
|
|
65 N 5 Y 0.88324 0.81756
|
|
66 N 5 Z 0.79379 0.72548
|
|
67 N 5 X 0.46701 0.49216
|
|
68 N 5 Y 0.51768 0.54241
|
|
69 N 5 Z 0.34830 0.43390
|
|
70 N 5 XX 0.01770 0.15022
|
|
71 N 5 YY 0.01157 0.17761
|
|
72 N 5 ZZ 0.01097 0.19313
|
|
73 N 5 XY 0.01008 0.01332
|
|
74 N 5 XZ 0.01451 0.01589
|
|
75 N 5 YZ 0.00000 0.02986
|
|
76 N 6 S 2.00369 1.89374
|
|
77 N 6 S 0.78952 0.57135
|
|
78 N 6 S 0.73219 0.38731
|
|
79 N 6 X 0.62959 0.57310
|
|
80 N 6 Y 0.74907 0.66785
|
|
81 N 6 Z 0.92796 0.87665
|
|
82 N 6 X 0.46701 0.49216
|
|
83 N 6 Y 0.26360 0.37669
|
|
84 N 6 Z 0.60238 0.60495
|
|
85 N 6 XX 0.01047 0.14894
|
|
86 N 6 YY 0.01016 0.19045
|
|
87 N 6 ZZ 0.00964 0.16431
|
|
88 N 6 XY 0.01141 0.01717
|
|
89 N 6 XZ 0.02314 0.01204
|
|
90 N 6 YZ 0.00000 0.04390
|
|
91 H 7 S 0.75698 0.60082
|
|
92 H 7 S 0.15721 0.23801
|
|
93 H 7 X 0.00608 0.01580
|
|
94 H 7 Y 0.01730 0.03882
|
|
95 H 7 Z 0.00835 0.02081
|
|
96 H 8 S 0.75698 0.60082
|
|
97 H 8 S 0.15721 0.23801
|
|
98 H 8 X 0.00608 0.01580
|
|
99 H 8 Y 0.01730 0.03882
|
|
100 H 8 Z 0.00835 0.02081
|
|
101 H 9 S 0.75698 0.60700
|
|
102 H 9 S 0.15721 0.23847
|
|
103 H 9 X 0.00608 0.01580
|
|
104 H 9 Y 0.00387 0.01209
|
|
105 H 9 Z 0.02178 0.04821
|
|
|
|
----- MULLIKEN ATOMIC OVERLAP POPULATIONS -----
|
|
(OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2)
|
|
|
|
1 2 3 4 5
|
|
|
|
1 4.6471996
|
|
2 -0.0984572 4.6471996
|
|
3 -0.0984572 -0.0984572 4.6471996
|
|
4 0.4942352 0.4942352 -0.0167531 6.4441127
|
|
5 -0.0167531 0.4942352 0.4942352 -0.0628664 6.4441127
|
|
6 0.4942352 -0.0167531 0.4942352 -0.0628664 -0.0628664
|
|
7 0.0033572 0.0033572 0.3955299 -0.0002377 -0.0300123
|
|
8 0.3955299 0.0033572 0.0033572 -0.0300123 -0.0002377
|
|
9 0.0033572 0.3955299 0.0033572 -0.0300123 -0.0300123
|
|
|
|
6 7 8 9
|
|
|
|
6 6.4441127
|
|
7 -0.0300123 0.6045036
|
|
8 -0.0300123 -0.0002837 0.6045036
|
|
9 -0.0002377 -0.0002837 -0.0002837 0.6045036
|
|
|
|
TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS
|
|
ATOM MULL.POP. CHARGE LOW.POP. CHARGE
|
|
1 C 5.824247 0.175753 6.064850 -0.064850
|
|
2 C 5.824247 0.175753 6.054567 -0.054567
|
|
3 C 5.824247 0.175753 6.064850 -0.064850
|
|
4 N 7.229835 -0.229835 7.022515 -0.022515
|
|
5 N 7.229835 -0.229835 7.022515 -0.022515
|
|
6 N 7.229835 -0.229835 7.020603 -0.020603
|
|
7 H 0.945918 0.054082 0.914261 0.085739
|
|
8 H 0.945918 0.054082 0.914261 0.085739
|
|
9 H 0.945918 0.054082 0.921578 0.078422
|
|
|
|
MULLIKEN SPHERICAL HARMONIC POPULATIONS
|
|
ATOM S P D F G H I TOTAL
|
|
1 C 3.05 2.61 0.16 0.00 0.00 0.00 0.00 5.82
|
|
2 C 3.05 2.61 0.16 0.00 0.00 0.00 0.00 5.82
|
|
3 C 3.05 2.61 0.16 0.00 0.00 0.00 0.00 5.82
|
|
4 N 3.53 3.64 0.06 0.00 0.00 0.00 0.00 7.23
|
|
5 N 3.53 3.64 0.06 0.00 0.00 0.00 0.00 7.23
|
|
6 N 3.53 3.64 0.06 0.00 0.00 0.00 0.00 7.23
|
|
7 H 0.91 0.03 0.00 0.00 0.00 0.00 0.00 0.95
|
|
8 H 0.91 0.03 0.00 0.00 0.00 0.00 0.00 0.95
|
|
9 H 0.91 0.03 0.00 0.00 0.00 0.00 0.00 0.95
|
|
|
|
-------------------------------
|
|
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 4 1.334 1.418 1 5 2.664 0.063 1 6 1.334 1.418
|
|
1 8 1.081 0.934 2 4 1.334 1.418 2 5 1.334 1.418
|
|
2 6 2.664 0.063 2 9 1.081 0.934 3 4 2.664 0.063
|
|
3 5 1.334 1.418 3 6 1.334 1.418 3 7 1.081 0.934
|
|
|
|
TOTAL BONDED FREE
|
|
ATOM VALENCE VALENCE VALENCE
|
|
1 C 4.198 3.851 0.347
|
|
2 C 4.198 3.851 0.347
|
|
3 C 4.198 3.851 0.347
|
|
4 N 3.289 2.894 0.395
|
|
5 N 3.289 2.894 0.395
|
|
6 N 3.289 2.894 0.395
|
|
7 H 1.007 0.945 0.063
|
|
8 H 1.007 0.945 0.063
|
|
9 H 1.007 0.945 0.063
|
|
|
|
---------------------
|
|
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 = 221.4 ( 3.7 MIN)
|
|
TOTAL WALL CLOCK TIME= 222.6 SECONDS, CPU UTILIZATION IS 99.43%
|
|
37519701 WORDS OF DYNAMIC MEMORY USED
|
|
EXECUTION OF GAMESS TERMINATED NORMALLY Mon Jul 26 16:44:50 2021
|
|
DDI: 263640 bytes (0.3 MB / 0 MWords) used by master data server.
|
|
|
|
----------------------------------------
|
|
CPU timing information for all processes
|
|
========================================
|
|
0: 211.220 + 10.156 = 221.376
|
|
----------------------------------------
|
|
ddikick.x: exited gracefully.
|
|
----- accounting info -----
|
|
Files used on the master node compute-1-7.local were:
|
|
-rw-rw-r-- 1 scemama scemama 593138 Jul 26 16:44 /state/partition1/1174843/triazine.dat
|
|
-rw-rw-r-- 1 scemama scemama 975 Jul 26 16:41 /state/partition1/1174843/triazine.F05
|
|
-rw-rw-r-- 1 scemama scemama 91628144 Jul 26 16:41 /state/partition1/1174843/triazine.F08
|
|
-rw-rw-r-- 1 scemama scemama 53679744 Jul 26 16:41 /state/partition1/1174843/triazine.F09
|
|
-rw-rw-r-- 1 scemama scemama 2454000 Jul 26 16:44 /state/partition1/1174843/triazine.F10
|
|
-rw-rw-r-- 1 scemama scemama 11658240 Jul 26 16:42 /state/partition1/1174843/triazine.F70
|
|
-rw-rw-r-- 1 scemama scemama 109605600 Jul 26 16:42 /state/partition1/1174843/triazine.F71
|
|
-rw-rw-r-- 1 scemama scemama 888361344 Jul 26 16:41 /state/partition1/1174843/triazine.F72
|
|
-rw-rw-r-- 1 scemama scemama 65520 Jul 26 16:42 /state/partition1/1174843/triazine.F73
|
|
-rw-rw-r-- 1 scemama scemama 153316800 Jul 26 16:42 /state/partition1/1174843/triazine.F74
|
|
-rw-rw-r-- 1 scemama scemama 0 Jul 26 16:41 /state/partition1/1174843/triazine.F75
|
|
-rw-rw-r-- 1 scemama scemama 10530000 Jul 26 16:43 /state/partition1/1174843/triazine.F76
|
|
-rw-rw-r-- 1 scemama scemama 284731200 Jul 26 16:42 /state/partition1/1174843/triazine.F77
|
|
-rw-rw-r-- 1 scemama scemama 0 Jul 26 16:42 /state/partition1/1174843/triazine.F80
|
|
-rw-rw-r-- 1 scemama scemama 0 Jul 26 16:42 /state/partition1/1174843/triazine.F81
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