6239 lines
398 KiB
Plaintext
6239 lines
398 KiB
Plaintext
----- GAMESS execution script 'rungms' -----
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This job is running on host compute-1-5.local
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under operating system Linux at Mon Jul 26 16:36:41 CEST 2021
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SLURM has assigned the following compute nodes to this run:
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compute-1-5
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Available scratch disk space (Kbyte units) at beginning of the job is
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Filesystem 1K-blocks Used Available Use% Mounted on
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/dev/sda5 261896396 61468 248508288 1% /state/partition1
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GAMESS temporary binary files will be written to /state/partition1/1174837
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GAMESS supplementary output files will be written to /state/partition1/1174837
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Copying input file pyridazine.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 pyridazine
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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 16:36:42 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 0.68872866 -1.22532499
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INPUT CARD>C 6.0 0.00000000 -0.68872866 -1.22532499
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INPUT CARD>C 6.0 0.00000000 1.31909012 0.01859220
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INPUT CARD>C 6.0 0.00000000 -1.31909012 0.01859220
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INPUT CARD>N 7.0 0.00000000 0.66797114 1.18061915
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INPUT CARD>N 7.0 0.00000000 -0.66797114 1.18061915
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INPUT CARD>H 1.0 0.00000000 2.39613649 0.10212978
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INPUT CARD>H 1.0 0.00000000 -2.39613649 0.10212978
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INPUT CARD>H 1.0 0.00000000 1.26479437 -2.13770502
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INPUT CARD>H 1.0 0.00000000 -1.26479437 -2.13770502
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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 1.3015084473 -2.3155284770
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C 6.0 0.0000000000 -1.3015084473 -2.3155284770
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C 6.0 0.0000000000 2.4927188799 0.0351341635
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C 6.0 0.0000000000 -2.4927188799 0.0351341635
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N 7.0 0.0000000000 1.2622824223 2.2310466894
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N 7.0 0.0000000000 -1.2622824223 2.2310466894
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H 1.0 0.0000000000 4.5280413953 0.1929972994
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H 1.0 0.0000000000 -4.5280413953 0.1929972994
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H 1.0 0.0000000000 2.3901147901 -4.0396767304
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H 1.0 0.0000000000 -2.3901147901 -4.0396767304
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INTERNUCLEAR DISTANCES (ANGS.)
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------------------------------
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1 C 2 C 3 C 4 C 5 N
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1 C 0.0000000 1.3774573 * 1.3945198 * 2.3619200 * 2.4060337 *
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2 C 1.3774573 * 0.0000000 2.3619200 * 1.3945198 * 2.7621009 *
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3 C 1.3945198 * 2.3619200 * 0.0000000 2.6381802 * 1.3320145 *
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4 C 2.3619200 * 1.3945198 * 2.6381802 * 0.0000000 2.3018947 *
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5 N 2.4060337 * 2.7621009 * 1.3320145 * 2.3018947 * 0.0000000
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6 N 2.7621009 * 2.4060337 * 2.3018947 * 1.3320145 * 1.3359423 *
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7 H 2.1627246 * 3.3583521 1.0802812 * 3.7161657 2.0370800 *
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8 H 3.3583521 2.1627246 * 3.7161657 1.0802812 * 3.2483680
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9 H 1.0790223 * 2.1560820 * 2.1569807 * 3.3654237 3.3715684
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10 H 2.1560820 * 1.0790223 * 3.3654237 2.1569807 * 3.8401638
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6 N 7 H 8 H 9 H 10 H
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1 C 2.7621009 * 2.1627246 * 3.3583521 1.0790223 * 2.1560820 *
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2 C 2.4060337 * 3.3583521 2.1627246 * 2.1560820 * 1.0790223 *
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3 C 2.3018947 * 1.0802812 * 3.7161657 2.1569807 * 3.3654237
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4 C 1.3320145 * 3.7161657 1.0802812 * 3.3654237 2.1569807 *
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5 N 1.3359423 * 2.0370800 * 3.2483680 3.3715684 3.8401638
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6 N 0.0000000 3.2483680 2.0370800 * 3.8401638 3.3715684
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7 H 3.2483680 0.0000000 4.7922730 2.5093415 * 4.2917682
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8 H 2.0370800 * 4.7922730 0.0000000 4.2917682 2.5093415 *
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9 H 3.8401638 2.5093415 * 4.2917682 0.0000000 2.5295887 *
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10 H 3.3715684 4.2917682 2.5093415 * 2.5295887 * 0.0000000
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* ... LESS THAN 3.000
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ATOMIC BASIS SET
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----------------
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THE CONTRACTED PRIMITIVE FUNCTIONS HAVE BEEN UNNORMALIZED
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THE CONTRACTED BASIS FUNCTIONS ARE NOW NORMALIZED TO UNITY
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SHELL TYPE PRIMITIVE EXPONENT CONTRACTION COEFFICIENT(S)
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C
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1 S 1 6665.0000000 0.000691583963
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1 S 2 1000.0000000 0.005325796153
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1 S 3 228.0000000 0.027060721042
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1 S 4 64.7100000 0.101656846141
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1 S 5 21.0600000 0.274574823617
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1 S 6 7.4950000 0.448294318924
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1 S 7 2.7970000 0.284902610715
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1 S 8 0.5215000 0.015194859206
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2 S 9 6665.0000000 -0.000293269653
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2 S 10 1000.0000000 -0.002318035474
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2 S 11 228.0000000 -0.011499786039
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2 S 12 64.7100000 -0.046826727010
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2 S 13 21.0600000 -0.128466168750
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2 S 14 7.4950000 -0.301266272463
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2 S 15 2.7970000 -0.255630702330
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2 S 16 0.5215000 1.093793361012
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3 S 17 0.1596000 1.000000000000
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4 P 18 9.4390000 0.056979251590
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4 P 19 2.0020000 0.313207211501
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4 P 20 0.5456000 0.760376741738
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5 P 21 0.1517000 1.000000000000
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6 D 22 0.5500000 1.000000000000
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C
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7 S 23 6665.0000000 0.000691583963
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7 S 24 1000.0000000 0.005325796153
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7 S 25 228.0000000 0.027060721042
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7 S 26 64.7100000 0.101656846141
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7 S 27 21.0600000 0.274574823617
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7 S 28 7.4950000 0.448294318924
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7 S 29 2.7970000 0.284902610715
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7 S 30 0.5215000 0.015194859206
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8 S 31 6665.0000000 -0.000293269653
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8 S 32 1000.0000000 -0.002318035474
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8 S 33 228.0000000 -0.011499786039
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8 S 34 64.7100000 -0.046826727010
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8 S 35 21.0600000 -0.128466168750
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8 S 36 7.4950000 -0.301266272463
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8 S 37 2.7970000 -0.255630702330
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8 S 38 0.5215000 1.093793361012
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9 S 39 0.1596000 1.000000000000
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10 P 40 9.4390000 0.056979251590
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10 P 41 2.0020000 0.313207211501
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10 P 42 0.5456000 0.760376741738
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11 P 43 0.1517000 1.000000000000
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12 D 44 0.5500000 1.000000000000
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C
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13 S 45 6665.0000000 0.000691583963
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13 S 46 1000.0000000 0.005325796153
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13 S 47 228.0000000 0.027060721042
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13 S 48 64.7100000 0.101656846141
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13 S 49 21.0600000 0.274574823617
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13 S 50 7.4950000 0.448294318924
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13 S 51 2.7970000 0.284902610715
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13 S 52 0.5215000 0.015194859206
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14 S 53 6665.0000000 -0.000293269653
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14 S 54 1000.0000000 -0.002318035474
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|
14 S 55 228.0000000 -0.011499786039
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|
14 S 56 64.7100000 -0.046826727010
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|
14 S 57 21.0600000 -0.128466168750
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|
14 S 58 7.4950000 -0.301266272463
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14 S 59 2.7970000 -0.255630702330
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14 S 60 0.5215000 1.093793361012
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15 S 61 0.1596000 1.000000000000
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16 P 62 9.4390000 0.056979251590
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16 P 63 2.0020000 0.313207211501
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16 P 64 0.5456000 0.760376741738
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17 P 65 0.1517000 1.000000000000
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18 D 66 0.5500000 1.000000000000
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C
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|
19 S 67 6665.0000000 0.000691583963
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19 S 68 1000.0000000 0.005325796153
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|
19 S 69 228.0000000 0.027060721042
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|
19 S 70 64.7100000 0.101656846141
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|
19 S 71 21.0600000 0.274574823617
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|
19 S 72 7.4950000 0.448294318924
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19 S 73 2.7970000 0.284902610715
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|
19 S 74 0.5215000 0.015194859206
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|
|
20 S 75 6665.0000000 -0.000293269653
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|
20 S 76 1000.0000000 -0.002318035474
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|
20 S 77 228.0000000 -0.011499786039
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|
20 S 78 64.7100000 -0.046826727010
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|
20 S 79 21.0600000 -0.128466168750
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|
20 S 80 7.4950000 -0.301266272463
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|
20 S 81 2.7970000 -0.255630702330
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|
20 S 82 0.5215000 1.093793361012
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21 S 83 0.1596000 1.000000000000
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22 P 84 9.4390000 0.056979251590
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22 P 85 2.0020000 0.313207211501
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22 P 86 0.5456000 0.760376741738
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23 P 87 0.1517000 1.000000000000
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24 D 88 0.5500000 1.000000000000
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N
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25 S 89 9046.0000000 0.000699617413
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25 S 90 1357.0000000 0.005386054630
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25 S 91 309.3000000 0.027391021189
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25 S 92 87.7300000 0.103150591982
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25 S 93 28.5600000 0.278570663317
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25 S 94 10.2100000 0.448294849454
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25 S 95 3.8380000 0.278085928395
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25 S 96 0.7466000 0.015431561233
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26 S 97 9046.0000000 -0.000304990096
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26 S 98 1357.0000000 -0.002408026379
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26 S 99 309.3000000 -0.011944448725
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26 S 100 87.7300000 -0.048925992909
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26 S 101 28.5600000 -0.134472724725
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26 S 102 10.2100000 -0.315112577700
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26 S 103 3.8380000 -0.242857832550
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26 S 104 0.7466000 1.094382206854
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27 S 105 0.2248000 1.000000000000
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28 P 106 13.5500000 0.058905676772
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28 P 107 2.9170000 0.320461106714
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28 P 108 0.7973000 0.753042061792
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29 P 109 0.2185000 1.000000000000
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30 D 110 0.8170000 1.000000000000
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N
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31 S 111 9046.0000000 0.000699617413
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31 S 112 1357.0000000 0.005386054630
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31 S 113 309.3000000 0.027391021189
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31 S 114 87.7300000 0.103150591982
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31 S 115 28.5600000 0.278570663317
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31 S 116 10.2100000 0.448294849454
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31 S 117 3.8380000 0.278085928395
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31 S 118 0.7466000 0.015431561233
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32 S 119 9046.0000000 -0.000304990096
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32 S 120 1357.0000000 -0.002408026379
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32 S 121 309.3000000 -0.011944448725
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32 S 122 87.7300000 -0.048925992909
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32 S 123 28.5600000 -0.134472724725
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32 S 124 10.2100000 -0.315112577700
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32 S 125 3.8380000 -0.242857832550
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32 S 126 0.7466000 1.094382206854
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33 S 127 0.2248000 1.000000000000
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34 P 128 13.5500000 0.058905676772
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34 P 129 2.9170000 0.320461106714
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34 P 130 0.7973000 0.753042061792
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35 P 131 0.2185000 1.000000000000
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36 D 132 0.8170000 1.000000000000
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H
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37 S 133 13.0100000 0.033498726390
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37 S 134 1.9620000 0.234800801174
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37 S 135 0.4446000 0.813682957883
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38 S 136 0.1220000 1.000000000000
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39 P 137 0.7270000 1.000000000000
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H
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|
|
|
40 S 138 13.0100000 0.033498726390
|
|
40 S 139 1.9620000 0.234800801174
|
|
40 S 140 0.4446000 0.813682957883
|
|
|
|
41 S 141 0.1220000 1.000000000000
|
|
|
|
42 P 142 0.7270000 1.000000000000
|
|
|
|
H
|
|
|
|
43 S 143 13.0100000 0.033498726390
|
|
43 S 144 1.9620000 0.234800801174
|
|
43 S 145 0.4446000 0.813682957883
|
|
|
|
44 S 146 0.1220000 1.000000000000
|
|
|
|
45 P 147 0.7270000 1.000000000000
|
|
|
|
H
|
|
|
|
46 S 148 13.0100000 0.033498726390
|
|
46 S 149 1.9620000 0.234800801174
|
|
46 S 150 0.4446000 0.813682957883
|
|
|
|
47 S 151 0.1220000 1.000000000000
|
|
|
|
48 P 152 0.7270000 1.000000000000
|
|
|
|
TOTAL NUMBER OF BASIS SET SHELLS = 48
|
|
NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 110
|
|
NOTE: THIS RUN WILL RESTRICT THE MO VARIATION SPACE TO SPHERICAL HARMONICS.
|
|
THE NUMBER OF ORBITALS KEPT IN THE VARIATIONAL SPACE WILL BE PRINTED LATER.
|
|
NUMBER OF ELECTRONS = 42
|
|
CHARGE OF MOLECULE = 0
|
|
SPIN MULTIPLICITY = 1
|
|
NUMBER OF OCCUPIED ORBITALS (ALPHA) = 21
|
|
NUMBER OF OCCUPIED ORBITALS (BETA ) = 21
|
|
TOTAL NUMBER OF ATOMS = 10
|
|
THE NUCLEAR REPULSION ENERGY IS 208.2703084531
|
|
|
|
$CONTRL OPTIONS
|
|
---------------
|
|
SCFTYP=RHF RUNTYP=ENERGY EXETYP=RUN
|
|
MPLEVL= 0 CITYP =NONE CCTYP =CR-CCL VBTYP =NONE
|
|
DFTTYP=NONE TDDFT =NONE
|
|
MULT = 1 ICHARG= 0 NZVAR = 0 COORD =UNIQUE
|
|
PP =NONE RELWFN=NONE LOCAL =NONE NUMGRD= F
|
|
ISPHER= 1 NOSYM = 0 MAXIT = 200 UNITS =ANGS
|
|
PLTORB= F MOLPLT= F AIMPAC= F FRIEND=
|
|
NPRINT= 7 IREST = 0 GEOM =INPUT
|
|
NORMF = 0 NORMP = 0 ITOL = 20 ICUT = 9
|
|
INTTYP=BEST GRDTYP=BEST QMTTOL= 1.0E-06
|
|
|
|
$SYSTEM OPTIONS
|
|
---------------
|
|
REPLICATED MEMORY= 40000000 WORDS (ON EVERY NODE).
|
|
DISTRIBUTED MEMDDI= 0 MILLION WORDS IN AGGREGATE,
|
|
MEMDDI DISTRIBUTED OVER 1 PROCESSORS IS 0 WORDS/PROCESSOR.
|
|
TOTAL MEMORY REQUESTED ON EACH PROCESSOR= 40000000 WORDS.
|
|
TIMLIM= 525600.00 MINUTES, OR 365.0 DAYS.
|
|
PARALL= F BALTYP= DLB KDIAG= 0 COREFL= F
|
|
MXSEQ2= 300 MXSEQ3= 150 mem10= 0
|
|
|
|
----------------
|
|
PROPERTIES INPUT
|
|
----------------
|
|
|
|
MOMENTS FIELD POTENTIAL DENSITY
|
|
IEMOM = 1 IEFLD = 0 IEPOT = 0 IEDEN = 0
|
|
WHERE =COMASS WHERE =NUCLEI WHERE =NUCLEI WHERE =NUCLEI
|
|
OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH
|
|
IEMINT= 0 IEFINT= 0 IEDINT= 0
|
|
MORB = 0
|
|
EXTRAPOLATION IN EFFECT
|
|
DAMPING IN EFFECT
|
|
LEVEL SHIFTING IN EFFECT
|
|
SOSCF IN EFFECT
|
|
ORBITAL PRINTING OPTION: NPREO= 1 110 2 1
|
|
|
|
-------------------------------
|
|
INTEGRAL TRANSFORMATION OPTIONS
|
|
-------------------------------
|
|
NWORD = 0
|
|
CUTOFF = 1.0E-09 MPTRAN = 0
|
|
DIRTRF = F AOINTS =DUP
|
|
|
|
----------------------
|
|
INTEGRAL INPUT OPTIONS
|
|
----------------------
|
|
NOPK = 1 NORDER= 0 SCHWRZ= T
|
|
|
|
-------------------------------------------
|
|
EQUATION OF MOTION INPUT FOR EXCITED STATES
|
|
-------------------------------------------
|
|
OPTIONS FOR STATE SELECTION:
|
|
GROUP =C1 NSTATE= 0, 0, 0, 0, 0, 0, 0, 0 IROOT = 1, 0
|
|
OPTIONS FOR THE EOM-CCSD:
|
|
MEOM = 0 MAXEOM= 50 MICEOM= 80 CVGEOM= 1.0E-07
|
|
OPTIONS FOR PROPERTIES:
|
|
CCPRP = T CCPRPE = F
|
|
OPTIONS FOR INITIAL GUESSES:
|
|
MINIT = 2 MACT = 0 NOACT = 0 NUACT = 0
|
|
NO DOUBLE EXCITATIONS WILL BE INCLUDED IN THE INITIAL GUESS
|
|
|
|
------------------------------------------
|
|
THE POINT GROUP IS C1 , NAXIS= 0, ORDER= 1
|
|
------------------------------------------
|
|
|
|
-- VARIATIONAL SPACE WILL BE RESTRICTED TO PURE SPHERICAL HARMONICS ONLY --
|
|
AFTER EXCLUDING CONTAMINANT COMBINATIONS FROM THE CARTESIAN GAUSSIAN BASIS
|
|
SET, THE NUMBER OF SPHERICAL HARMONICS KEPT IN THE VARIATION SPACE IS 104
|
|
|
|
DIMENSIONS OF THE SYMMETRY SUBSPACES ARE
|
|
A = 104
|
|
|
|
..... DONE SETTING UP THE RUN .....
|
|
STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.0 ( 0.0 MIN)
|
|
TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 33.33%
|
|
|
|
********************
|
|
1 ELECTRON INTEGRALS
|
|
********************
|
|
...... END OF ONE-ELECTRON INTEGRALS ......
|
|
STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.0 ( 0.0 MIN)
|
|
TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 28.57%
|
|
|
|
-------------
|
|
GUESS OPTIONS
|
|
-------------
|
|
GUESS =HUCKEL NORB = 0 NORDER= 0
|
|
MIX = F PRTMO = F PUNMO = F
|
|
TOLZ = 1.0E-08 TOLE = 1.0E-05
|
|
SYMDEN= F PURIFY= F
|
|
|
|
INITIAL GUESS ORBITALS GENERATED BY HUCKEL ROUTINE.
|
|
HUCKEL GUESS REQUIRES 100016 WORDS.
|
|
|
|
STATISTICS FOR GENERATION OF SYMMETRY ORBITAL -Q- MATRIX
|
|
NUMBER OF CARTESIAN ATOMIC ORBITALS= 110
|
|
NUMBER OF SPHERICAL CONTAMINANTS DROPPED= 6
|
|
NUMBER OF LINEARLY DEPENDENT MOS DROPPED= 0
|
|
TOTAL NUMBER OF MOS IN VARIATION SPACE= 104
|
|
|
|
SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BOTH SET(S).
|
|
21 ORBITALS ARE OCCUPIED ( 6 CORE ORBITALS).
|
|
7=A 8=A 9=A 10=A 11=A 12=A 13=A
|
|
14=A 15=A 16=A 17=A 18=A 19=A 20=A
|
|
21=A 22=A 23=A 24=A 25=A 26=A 27=A
|
|
28=A 29=A 30=A 31=A
|
|
...... END OF INITIAL ORBITAL SELECTION ......
|
|
STEP CPU TIME = 0.02 TOTAL CPU TIME = 0.0 ( 0.0 MIN)
|
|
TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 44.44%
|
|
|
|
----------------------
|
|
AO INTEGRAL TECHNOLOGY
|
|
----------------------
|
|
S,P,L SHELL ROTATED AXIS INTEGRALS, REPROGRAMMED BY
|
|
KAZUYA ISHIMURA (IMS) AND JOSE SIERRA (SYNSTAR).
|
|
S,P,D,L SHELL ROTATED AXIS INTEGRALS PROGRAMMED BY
|
|
KAZUYA ISHIMURA (INSTITUTE FOR MOLECULAR SCIENCE).
|
|
S,P,D,F,G SHELL TO TOTAL QUARTET ANGULAR MOMENTUM SUM 5,
|
|
ERIC PROGRAM BY GRAHAM FLETCHER (ELORET AND NASA ADVANCED
|
|
SUPERCOMPUTING DIVISION, AMES RESEARCH CENTER).
|
|
S,P,D,F,G,L SHELL GENERAL RYS QUADRATURE PROGRAMMED BY
|
|
MICHEL DUPUIS (PACIFIC NORTHWEST NATIONAL LABORATORY).
|
|
|
|
--------------------
|
|
2 ELECTRON INTEGRALS
|
|
--------------------
|
|
|
|
THE -PK- OPTION IS OFF, THE INTEGRALS ARE NOT IN SUPERMATRIX FORM.
|
|
STORING 15000 INTEGRALS/RECORD ON DISK, USING 12 BYTES/INTEGRAL.
|
|
TWO ELECTRON INTEGRAL EVALUATION REQUIRES 91572 WORDS OF MEMORY.
|
|
SCHWARZ INEQUALITY OVERHEAD: 6105 INTEGRALS, T= 0.01
|
|
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 = 1867
|
|
II,JST,KST,LST = 9 1 1 1 NREC = 1 INTLOC = 2713
|
|
II,JST,KST,LST = 10 1 1 1 NREC = 1 INTLOC = 3757
|
|
II,JST,KST,LST = 11 1 1 1 NREC = 1 INTLOC = 7134
|
|
II,JST,KST,LST = 12 1 1 1 NREC = 1 INTLOC =12131
|
|
II,JST,KST,LST = 13 1 1 1 NREC = 2 INTLOC =13698
|
|
II,JST,KST,LST = 14 1 1 1 NREC = 3 INTLOC = 7056
|
|
II,JST,KST,LST = 15 1 1 1 NREC = 4 INTLOC = 1351
|
|
II,JST,KST,LST = 16 1 1 1 NREC = 4 INTLOC =11648
|
|
II,JST,KST,LST = 17 1 1 1 NREC = 7 INTLOC = 440
|
|
II,JST,KST,LST = 18 1 1 1 NREC = 9 INTLOC =13304
|
|
II,JST,KST,LST = 19 1 1 1 NREC = 17 INTLOC =11558
|
|
II,JST,KST,LST = 20 1 1 1 NREC = 19 INTLOC = 8011
|
|
II,JST,KST,LST = 21 1 1 1 NREC = 21 INTLOC = 6556
|
|
II,JST,KST,LST = 22 1 1 1 NREC = 23 INTLOC = 7135
|
|
II,JST,KST,LST = 23 1 1 1 NREC = 29 INTLOC =12088
|
|
II,JST,KST,LST = 24 1 1 1 NREC = 37 INTLOC = 3942
|
|
II,JST,KST,LST = 25 1 1 1 NREC = 55 INTLOC =14595
|
|
II,JST,KST,LST = 26 1 1 1 NREC = 60 INTLOC = 763
|
|
II,JST,KST,LST = 27 1 1 1 NREC = 64 INTLOC = 7034
|
|
II,JST,KST,LST = 28 1 1 1 NREC = 69 INTLOC = 2250
|
|
II,JST,KST,LST = 29 1 1 1 NREC = 83 INTLOC = 5746
|
|
II,JST,KST,LST = 30 1 1 1 NREC = 99 INTLOC =10874
|
|
II,JST,KST,LST = 31 1 1 1 NREC = 139 INTLOC = 717
|
|
II,JST,KST,LST = 32 1 1 1 NREC = 146 INTLOC =12982
|
|
II,JST,KST,LST = 33 1 1 1 NREC = 155 INTLOC = 3979
|
|
II,JST,KST,LST = 34 1 1 1 NREC = 164 INTLOC = 1015
|
|
II,JST,KST,LST = 35 1 1 1 NREC = 190 INTLOC = 5405
|
|
II,JST,KST,LST = 36 1 1 1 NREC = 219 INTLOC =11351
|
|
II,JST,KST,LST = 37 1 1 1 NREC = 287 INTLOC =14733
|
|
II,JST,KST,LST = 38 1 1 1 NREC = 301 INTLOC = 6671
|
|
II,JST,KST,LST = 39 1 1 1 NREC = 315 INTLOC =12947
|
|
II,JST,KST,LST = 40 1 1 1 NREC = 354 INTLOC = 6571
|
|
II,JST,KST,LST = 41 1 1 1 NREC = 369 INTLOC = 6664
|
|
II,JST,KST,LST = 42 1 1 1 NREC = 386 INTLOC = 3915
|
|
II,JST,KST,LST = 43 1 1 1 NREC = 428 INTLOC =11135
|
|
II,JST,KST,LST = 44 1 1 1 NREC = 445 INTLOC =12984
|
|
II,JST,KST,LST = 45 1 1 1 NREC = 465 INTLOC = 5609
|
|
II,JST,KST,LST = 46 1 1 1 NREC = 511 INTLOC = 5836
|
|
II,JST,KST,LST = 47 1 1 1 NREC = 531 INTLOC = 616
|
|
II,JST,KST,LST = 48 1 1 1 NREC = 553 INTLOC = 6483
|
|
SCHWARZ INEQUALITY TEST SKIPPED 27186 INTEGRAL BLOCKS.
|
|
TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9077450
|
|
606 INTEGRAL RECORDS WERE STORED ON DISK FILE 8.
|
|
...... END OF TWO-ELECTRON INTEGRALS .....
|
|
STEP CPU TIME = 2.45 TOTAL CPU TIME = 2.5 ( 0.0 MIN)
|
|
TOTAL WALL CLOCK TIME= 2.6 SECONDS, CPU UTILIZATION IS 96.89%
|
|
|
|
--------------------------
|
|
RHF SCF CALCULATION
|
|
--------------------------
|
|
|
|
NUCLEAR ENERGY = 208.2703084531
|
|
MAXIT = 200 NPUNCH= 2
|
|
EXTRAP=T DAMP=T SHIFT=T RSTRCT=F DIIS=F DEM=F SOSCF=T
|
|
DENSITY MATRIX CONV= 1.00E-06
|
|
SOSCF WILL OPTIMIZE 1743 ORBITAL ROTATIONS, SOGTOL= 0.250
|
|
MEMORY REQUIRED FOR RHF ITERS= 123212 WORDS.
|
|
|
|
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING
|
|
1 0 0 -261.9355886824 -261.9355886824 0.163592029 0.000000000 0.000000000 1.000000000
|
|
---------------START SECOND ORDER SCF---------------
|
|
2 1 0 -262.6020283834 -0.6664397010 0.085553437 0.065815753 0.000000000 0.000000000
|
|
3 2 0 -262.6489146496 -0.0468862663 0.046230696 0.034044504 0.000000000 0.000000000
|
|
4 3 0 -262.6690329423 -0.0201182927 0.009444920 0.004769674 0.000000000 0.000000000
|
|
5 4 0 -262.6697424850 -0.0007095427 0.003142913 0.002478743 0.000000000 0.000000000
|
|
6 5 0 -262.6698638447 -0.0001213596 0.000876637 0.000470747 0.000000000 0.000000000
|
|
7 6 0 -262.6698713260 -0.0000074813 0.000464642 0.000245808 0.000000000 0.000000000
|
|
8 7 0 -262.6698730656 -0.0000017396 0.000188475 0.000126246 0.000000000 0.000000000
|
|
9 8 0 -262.6698733752 -0.0000003096 0.000080433 0.000043388 0.000000000 0.000000000
|
|
10 9 0 -262.6698734468 -0.0000000717 0.000038896 0.000018376 0.000000000 0.000000000
|
|
11 10 0 -262.6698734548 -0.0000000080 0.000009960 0.000003943 0.000000000 0.000000000
|
|
12 11 0 -262.6698734553 -0.0000000005 0.000002892 0.000000827 0.000000000 0.000000000
|
|
13 12 0 -262.6698734554 -0.0000000000 0.000000441 0.000000181 0.000000000 0.000000000
|
|
14 13 0 -262.6698734554 -0.0000000000 0.000000126 0.000000059 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= 1.7 SECONDS ( 0.1 SEC/ITER)
|
|
TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER)
|
|
|
|
FINAL RHF ENERGY IS -262.6698734554 AFTER 14 ITERATIONS
|
|
|
|
------------
|
|
EIGENVECTORS
|
|
------------
|
|
|
|
1 2 3 4 5
|
|
-15.6110 -15.6102 -11.2869 -11.2869 -11.2751
|
|
A A A A A
|
|
1 C 1 S -0.000032 -0.000141 0.031630 0.034650 0.707564
|
|
2 C 1 S -0.000080 -0.000237 0.000135 -0.000133 0.002990
|
|
3 C 1 S -0.000654 0.004049 -0.002179 0.001545 -0.005369
|
|
4 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
5 C 1 Y -0.000081 0.000046 -0.000036 -0.000131 0.000051
|
|
6 C 1 Z -0.000160 0.000043 -0.000066 -0.000076 -0.000014
|
|
7 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
8 C 1 Y 0.000753 -0.002110 0.003302 0.000710 -0.000327
|
|
9 C 1 Z -0.000976 0.001610 0.000252 0.000392 -0.000936
|
|
10 C 1 XX -0.000015 -0.000034 0.000392 0.000188 -0.000208
|
|
11 C 1 YY 0.000155 -0.000094 -0.000200 0.000000 0.000047
|
|
12 C 1 ZZ -0.000140 0.000129 -0.000192 -0.000188 0.000161
|
|
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 0.000031 -0.000049 -0.000037 -0.000063 -0.000063
|
|
16 C 2 S -0.000032 0.000141 -0.031630 0.034650 0.707564
|
|
17 C 2 S -0.000080 0.000237 -0.000135 -0.000133 0.002990
|
|
18 C 2 S -0.000654 -0.004049 0.002179 0.001545 -0.005369
|
|
19 C 2 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
20 C 2 Y 0.000081 0.000046 -0.000036 0.000131 -0.000051
|
|
21 C 2 Z -0.000160 -0.000043 0.000066 -0.000076 -0.000014
|
|
22 C 2 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
23 C 2 Y -0.000753 -0.002110 0.003302 -0.000710 0.000327
|
|
24 C 2 Z -0.000976 -0.001610 -0.000252 0.000392 -0.000936
|
|
25 C 2 XX -0.000015 0.000034 -0.000392 0.000188 -0.000208
|
|
26 C 2 YY 0.000155 0.000094 0.000200 0.000000 0.000047
|
|
27 C 2 ZZ -0.000140 -0.000129 0.000192 -0.000188 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 -0.000031 -0.000049 -0.000037 0.000063 0.000063
|
|
31 C 3 S -0.000060 -0.000135 0.707875 0.707560 -0.035165
|
|
32 C 3 S -0.000203 -0.000145 0.003098 0.002782 -0.000438
|
|
33 C 3 S 0.003223 -0.003709 -0.003295 -0.003920 0.002363
|
|
34 C 3 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
35 C 3 Y 0.000136 0.000074 -0.000214 -0.000084 0.000017
|
|
36 C 3 Z -0.000044 -0.000012 0.000229 0.000188 0.000041
|
|
37 C 3 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
38 C 3 Y -0.002511 0.002373 -0.000716 -0.000526 -0.001035
|
|
39 C 3 Z 0.000932 -0.000765 0.002375 0.001469 -0.000902
|
|
40 C 3 XX -0.000057 -0.000168 -0.000559 -0.000590 0.000176
|
|
41 C 3 YY 0.000268 -0.000108 0.000160 0.000274 -0.000050
|
|
42 C 3 ZZ -0.000210 0.000276 0.000399 0.000316 -0.000126
|
|
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 0.000360 -0.000322 -0.000006 -0.000020 -0.000041
|
|
46 C 4 S -0.000060 0.000135 -0.707875 0.707560 -0.035165
|
|
47 C 4 S -0.000203 0.000145 -0.003098 0.002782 -0.000438
|
|
48 C 4 S 0.003223 0.003709 0.003295 -0.003920 0.002363
|
|
49 C 4 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
50 C 4 Y -0.000136 0.000074 -0.000214 0.000084 -0.000017
|
|
51 C 4 Z -0.000044 0.000012 -0.000229 0.000188 0.000041
|
|
52 C 4 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
53 C 4 Y 0.002511 0.002373 -0.000716 0.000526 0.001035
|
|
54 C 4 Z 0.000932 0.000765 -0.002375 0.001469 -0.000902
|
|
55 C 4 XX -0.000057 0.000168 0.000559 -0.000590 0.000176
|
|
56 C 4 YY 0.000268 0.000108 -0.000160 0.000274 -0.000050
|
|
57 C 4 ZZ -0.000210 -0.000276 -0.000399 0.000316 -0.000126
|
|
58 C 4 XY 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
59 C 4 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
60 C 4 YZ -0.000360 -0.000322 -0.000006 0.000020 0.000041
|
|
61 N 5 S 0.708299 -0.708326 0.000033 -0.000066 0.000011
|
|
62 N 5 S 0.001942 -0.001898 0.000449 0.000278 -0.000008
|
|
63 N 5 S -0.005309 0.007402 -0.001790 -0.001209 -0.000164
|
|
64 N 5 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
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65 N 5 Y -0.000861 0.000759 0.000112 -0.000004 -0.000011
|
|
66 N 5 Z -0.001461 0.001432 -0.000105 -0.000043 0.000010
|
|
67 N 5 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
68 N 5 Y 0.000261 -0.000993 -0.001241 -0.000534 0.000133
|
|
69 N 5 Z 0.001842 -0.002397 0.001531 0.000538 0.000109
|
|
70 N 5 XX -0.000000 0.000392 0.000260 0.000176 -0.000054
|
|
71 N 5 YY -0.000200 -0.000437 -0.000135 -0.000048 0.000016
|
|
72 N 5 ZZ 0.000201 0.000045 -0.000124 -0.000129 0.000038
|
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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 -0.000045 0.000128 0.000087 0.000166 -0.000008
|
|
76 N 6 S 0.708299 0.708326 -0.000033 -0.000066 0.000011
|
|
77 N 6 S 0.001942 0.001898 -0.000449 0.000278 -0.000008
|
|
78 N 6 S -0.005309 -0.007402 0.001790 -0.001209 -0.000164
|
|
79 N 6 X 0.000000 0.000000 0.000000 0.000000 0.000000
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|
80 N 6 Y 0.000861 0.000759 0.000112 0.000004 0.000011
|
|
81 N 6 Z -0.001461 -0.001432 0.000105 -0.000043 0.000010
|
|
82 N 6 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
83 N 6 Y -0.000261 -0.000993 -0.001241 0.000534 -0.000133
|
|
84 N 6 Z 0.001842 0.002397 -0.001531 0.000538 0.000109
|
|
85 N 6 XX -0.000000 -0.000392 -0.000260 0.000176 -0.000054
|
|
86 N 6 YY -0.000200 0.000437 0.000135 -0.000048 0.000016
|
|
87 N 6 ZZ 0.000201 -0.000045 0.000124 -0.000129 0.000038
|
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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 0.000045 0.000128 0.000087 -0.000166 0.000008
|
|
91 H 7 S -0.000053 0.000010 -0.000222 -0.000251 0.000076
|
|
92 H 7 S 0.000740 -0.000491 0.000840 0.001077 0.000371
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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 0.000135 -0.000093 0.000358 0.000350 -0.000091
|
|
95 H 7 Z -0.000161 0.000116 -0.000129 -0.000111 -0.000003
|
|
96 H 8 S -0.000053 -0.000010 0.000222 -0.000251 0.000076
|
|
97 H 8 S 0.000740 0.000491 -0.000840 0.001077 0.000371
|
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98 H 8 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
99 H 8 Y -0.000135 -0.000093 0.000358 -0.000350 0.000091
|
|
100 H 8 Z -0.000161 -0.000116 0.000129 -0.000111 -0.000003
|
|
101 H 9 S -0.000111 0.000051 0.000011 -0.000063 -0.000271
|
|
102 H 9 S -0.000395 0.000642 -0.000336 0.000091 0.000783
|
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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 -0.000049 0.000097 -0.000135 -0.000063 0.000154
|
|
105 H 9 Z 0.000017 -0.000024 0.000082 0.000077 -0.000243
|
|
106 H 10 S -0.000111 -0.000051 -0.000011 -0.000063 -0.000271
|
|
107 H 10 S -0.000395 -0.000642 0.000336 0.000091 0.000783
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108 H 10 X 0.000000 0.000000 0.000000 0.000000 0.000000
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109 H 10 Y 0.000049 0.000097 -0.000135 0.000063 -0.000154
|
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110 H 10 Z 0.000017 0.000024 -0.000082 0.000077 -0.000243
|
|
|
|
6 7 8 9 10
|
|
-11.2738 -1.3449 -1.1162 -1.1140 -0.9015
|
|
A A A A A
|
|
1 C 1 S 0.708225 -0.003271 0.006355 -0.019071 0.011363
|
|
2 C 1 S 0.003539 0.059870 -0.075853 0.268301 -0.198819
|
|
3 C 1 S -0.009606 0.031826 -0.050726 0.154904 -0.161956
|
|
4 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
5 C 1 Y -0.000036 -0.008520 -0.047409 -0.069597 -0.132416
|
|
6 C 1 Z 0.000004 0.033383 -0.050881 0.040173 -0.038391
|
|
7 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
8 C 1 Y 0.002034 -0.007944 0.004857 -0.021898 -0.039671
|
|
9 C 1 Z -0.001914 0.014766 -0.018813 0.011876 -0.039167
|
|
10 C 1 XX -0.000720 -0.003841 0.003970 -0.011873 0.005021
|
|
11 C 1 YY 0.000339 -0.000993 0.007850 0.015381 0.004917
|
|
12 C 1 ZZ 0.000381 0.004834 -0.011819 -0.003508 -0.009938
|
|
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 -0.000280 0.002248 -0.008238 0.004608 -0.011415
|
|
16 C 2 S -0.708225 -0.003271 -0.006355 -0.019071 -0.011363
|
|
17 C 2 S -0.003539 0.059870 0.075853 0.268301 0.198819
|
|
18 C 2 S 0.009606 0.031826 0.050726 0.154904 0.161956
|
|
19 C 2 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
20 C 2 Y -0.000036 0.008520 -0.047409 0.069597 -0.132416
|
|
21 C 2 Z -0.000004 0.033383 0.050881 0.040173 0.038391
|
|
22 C 2 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
23 C 2 Y 0.002034 0.007944 0.004857 0.021898 -0.039671
|
|
24 C 2 Z 0.001914 0.014766 0.018813 0.011876 0.039167
|
|
25 C 2 XX 0.000720 -0.003841 -0.003970 -0.011873 -0.005021
|
|
26 C 2 YY -0.000339 -0.000993 -0.007850 0.015381 -0.004917
|
|
27 C 2 ZZ -0.000381 0.004834 0.011819 -0.003508 0.009938
|
|
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
|
|
30 C 2 YZ -0.000280 -0.002248 -0.008238 -0.004608 -0.011415
|
|
31 C 3 S -0.031888 -0.008214 0.015236 -0.005160 0.003974
|
|
32 C 3 S -0.000313 0.129918 -0.231139 0.111535 -0.076322
|
|
33 C 3 S 0.002727 0.024512 -0.123135 0.067621 -0.040426
|
|
34 C 3 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
35 C 3 Y 0.000002 -0.061960 0.048881 -0.028892 -0.022065
|
|
36 C 3 Z 0.000048 0.053759 -0.065622 -0.100324 0.216179
|
|
37 C 3 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
38 C 3 Y -0.001310 0.012861 0.022392 -0.005938 -0.006430
|
|
39 C 3 Z -0.000616 -0.005550 0.012293 -0.027673 0.041148
|
|
40 C 3 XX 0.000297 -0.006972 0.011125 -0.005606 0.001471
|
|
41 C 3 YY -0.000208 -0.001125 0.005324 -0.000795 0.000225
|
|
42 C 3 ZZ -0.000089 0.008097 -0.016449 0.006401 -0.001696
|
|
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 -0.000159 -0.014090 0.011386 0.017476 -0.019548
|
|
46 C 4 S 0.031888 -0.008214 -0.015236 -0.005160 -0.003974
|
|
47 C 4 S 0.000313 0.129918 0.231139 0.111535 0.076322
|
|
48 C 4 S -0.002727 0.024512 0.123135 0.067621 0.040426
|
|
49 C 4 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
50 C 4 Y 0.000002 0.061960 0.048881 0.028892 -0.022065
|
|
51 C 4 Z -0.000048 0.053759 0.065622 -0.100324 -0.216179
|
|
52 C 4 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
53 C 4 Y -0.001310 -0.012861 0.022392 0.005938 -0.006430
|
|
54 C 4 Z 0.000616 -0.005550 -0.012293 -0.027673 -0.041148
|
|
55 C 4 XX -0.000297 -0.006972 -0.011125 -0.005606 -0.001471
|
|
56 C 4 YY 0.000208 -0.001125 -0.005324 -0.000795 -0.000225
|
|
57 C 4 ZZ 0.000089 0.008097 0.016449 0.006401 0.001696
|
|
58 C 4 XY 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
59 C 4 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
60 C 4 YZ -0.000159 0.014090 0.011386 -0.017476 -0.019548
|
|
61 N 5 S 0.000070 -0.010250 0.004655 0.001939 -0.000160
|
|
62 N 5 S 0.000112 0.279129 -0.200341 -0.113172 0.158235
|
|
63 N 5 S -0.000928 0.238067 -0.197287 -0.099201 0.168749
|
|
64 N 5 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
65 N 5 Y -0.000009 -0.087866 -0.096262 0.066991 0.077394
|
|
66 N 5 Z -0.000005 -0.069617 0.094792 -0.026019 -0.032711
|
|
67 N 5 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
68 N 5 Y 0.000291 -0.020464 -0.038220 0.023205 0.027845
|
|
69 N 5 Z 0.000249 -0.036662 0.041723 -0.004525 -0.007991
|
|
70 N 5 XX -0.000017 -0.014873 0.004397 0.003745 -0.000653
|
|
71 N 5 YY -0.000025 0.015799 0.010769 -0.012256 -0.003815
|
|
72 N 5 ZZ 0.000042 -0.000925 -0.015166 0.008511 0.004468
|
|
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 0.000018 0.001280 0.012642 -0.001790 -0.007023
|
|
76 N 6 S -0.000070 -0.010250 -0.004655 0.001939 0.000160
|
|
77 N 6 S -0.000112 0.279129 0.200341 -0.113172 -0.158235
|
|
78 N 6 S 0.000928 0.238067 0.197287 -0.099201 -0.168749
|
|
79 N 6 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
80 N 6 Y -0.000009 0.087866 -0.096262 -0.066991 0.077394
|
|
81 N 6 Z 0.000005 -0.069617 -0.094792 -0.026019 0.032711
|
|
82 N 6 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
83 N 6 Y 0.000291 0.020464 -0.038220 -0.023205 0.027845
|
|
84 N 6 Z -0.000249 -0.036662 -0.041723 -0.004525 0.007991
|
|
85 N 6 XX 0.000017 -0.014873 -0.004397 0.003745 0.000653
|
|
86 N 6 YY 0.000025 0.015799 -0.010769 -0.012256 0.003815
|
|
87 N 6 ZZ -0.000042 -0.000925 0.015166 0.008511 -0.004468
|
|
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 0.000018 -0.001280 0.012642 0.001790 -0.007023
|
|
91 H 7 S 0.000175 0.025164 -0.083474 0.031051 -0.046014
|
|
92 H 7 S 0.000306 -0.006140 -0.011273 0.000300 -0.003978
|
|
93 H 7 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
94 H 7 Y -0.000122 -0.006264 0.013340 -0.004446 0.005329
|
|
95 H 7 Z 0.000017 0.002342 -0.000557 -0.003403 0.004768
|
|
96 H 8 S -0.000175 0.025164 0.083474 0.031051 0.046014
|
|
97 H 8 S -0.000306 -0.006140 0.011273 0.000300 0.003978
|
|
98 H 8 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
99 H 8 Y -0.000122 0.006264 0.013340 0.004446 0.005329
|
|
100 H 8 Z -0.000017 0.002342 0.000557 -0.003403 -0.004768
|
|
101 H 9 S -0.000574 0.010709 -0.027930 0.089610 -0.135865
|
|
102 H 9 S 0.000154 0.003826 -0.006472 0.005585 -0.023447
|
|
103 H 9 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
104 H 9 Y 0.000268 -0.000488 -0.000140 -0.008828 0.007225
|
|
105 H 9 Z -0.000458 0.001828 -0.004850 0.011777 -0.015566
|
|
106 H 10 S 0.000574 0.010709 0.027930 0.089610 0.135865
|
|
107 H 10 S -0.000154 0.003826 0.006472 0.005585 0.023447
|
|
108 H 10 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
109 H 10 Y 0.000268 0.000488 -0.000140 0.008828 0.007225
|
|
110 H 10 Z 0.000458 0.001828 0.004850 0.011777 0.015566
|
|
|
|
11 12 13 14 15
|
|
-0.8865 -0.7298 -0.6968 -0.6660 -0.6002
|
|
A A A A A
|
|
1 C 1 S 0.007695 0.003965 -0.000432 0.006174 -0.002666
|
|
2 C 1 S -0.111884 -0.010981 0.016114 -0.112513 -0.001698
|
|
3 C 1 S -0.109567 -0.025969 -0.008236 -0.159381 -0.003940
|
|
4 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
5 C 1 Y 0.118973 -0.125976 -0.202303 -0.061789 0.020063
|
|
6 C 1 Z 0.102668 0.200960 -0.180387 0.100054 -0.263625
|
|
7 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
8 C 1 Y 0.037024 -0.041752 -0.072413 -0.010635 0.033478
|
|
9 C 1 Z 0.008618 0.072883 -0.068762 0.008467 -0.090090
|
|
10 C 1 XX 0.003102 -0.001215 0.001116 -0.000695 0.000754
|
|
11 C 1 YY -0.013255 -0.000536 0.007626 0.012274 0.007231
|
|
12 C 1 ZZ 0.010153 0.001751 -0.008741 -0.011580 -0.007985
|
|
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 0.003429 -0.004742 -0.006445 0.021817 -0.029020
|
|
16 C 2 S 0.007695 0.003965 -0.000432 -0.006174 0.002666
|
|
17 C 2 S -0.111884 -0.010981 0.016114 0.112513 0.001698
|
|
18 C 2 S -0.109567 -0.025969 -0.008236 0.159381 0.003940
|
|
19 C 2 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
20 C 2 Y -0.118973 0.125976 0.202303 -0.061789 0.020063
|
|
21 C 2 Z 0.102668 0.200960 -0.180387 -0.100054 0.263625
|
|
22 C 2 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
23 C 2 Y -0.037024 0.041752 0.072413 -0.010635 0.033478
|
|
24 C 2 Z 0.008618 0.072883 -0.068762 -0.008467 0.090090
|
|
25 C 2 XX 0.003102 -0.001215 0.001116 0.000695 -0.000754
|
|
26 C 2 YY -0.013255 -0.000536 0.007626 -0.012274 -0.007231
|
|
27 C 2 ZZ 0.010153 0.001751 -0.008741 0.011580 0.007985
|
|
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 -0.003429 0.004742 0.006445 0.021817 -0.029020
|
|
31 C 3 S -0.007707 0.004017 0.002101 -0.005053 -0.001474
|
|
32 C 3 S 0.210076 -0.008611 -0.038203 0.108437 -0.074738
|
|
33 C 3 S 0.173964 -0.037290 -0.021286 0.124544 -0.073116
|
|
34 C 3 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
35 C 3 Y 0.044309 -0.202954 -0.044091 0.219335 0.229463
|
|
36 C 3 Z 0.056352 -0.024017 0.272198 -0.033269 0.121536
|
|
37 C 3 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
38 C 3 Y -0.016610 -0.060015 -0.023337 0.063511 0.091607
|
|
39 C 3 Z -0.005798 -0.002231 0.063647 -0.034509 0.048500
|
|
40 C 3 XX -0.006242 -0.003853 -0.002652 0.002723 0.001108
|
|
41 C 3 YY -0.002742 0.006871 -0.003981 0.018957 -0.000010
|
|
42 C 3 ZZ 0.008984 -0.003019 0.006633 -0.021680 -0.001098
|
|
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 -0.005137 0.002668 -0.015067 0.010529 -0.006645
|
|
46 C 4 S -0.007707 0.004017 0.002101 0.005053 0.001474
|
|
47 C 4 S 0.210076 -0.008611 -0.038203 -0.108437 0.074738
|
|
48 C 4 S 0.173964 -0.037290 -0.021286 -0.124544 0.073116
|
|
49 C 4 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
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50 C 4 Y -0.044309 0.202954 0.044091 0.219335 0.229463
|
|
51 C 4 Z 0.056352 -0.024017 0.272198 0.033269 -0.121536
|
|
52 C 4 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
53 C 4 Y 0.016610 0.060015 0.023337 0.063511 0.091607
|
|
54 C 4 Z -0.005798 -0.002231 0.063647 0.034509 -0.048500
|
|
55 C 4 XX -0.006242 -0.003853 -0.002652 -0.002723 -0.001108
|
|
56 C 4 YY -0.002742 0.006871 -0.003981 -0.018957 0.000010
|
|
57 C 4 ZZ 0.008984 -0.003019 0.006633 0.021680 0.001098
|
|
58 C 4 XY 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
59 C 4 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
60 C 4 YZ 0.005137 -0.002668 0.015067 0.010529 -0.006645
|
|
61 N 5 S -0.000976 -0.000761 -0.001071 -0.000850 0.000581
|
|
62 N 5 S -0.065831 -0.054801 0.016093 -0.113032 0.041460
|
|
63 N 5 S -0.075805 -0.083287 0.015642 -0.149103 0.060683
|
|
64 N 5 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
65 N 5 Y 0.199725 -0.030121 0.231135 -0.032993 0.043714
|
|
66 N 5 Z -0.118308 -0.136764 -0.139250 0.016830 0.096821
|
|
67 N 5 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
68 N 5 Y 0.076373 -0.022897 0.098983 -0.000459 0.031353
|
|
69 N 5 Z -0.036985 -0.071854 -0.053897 -0.006644 0.057279
|
|
70 N 5 XX 0.002201 -0.004740 0.001664 -0.002630 0.002772
|
|
71 N 5 YY -0.018656 -0.007143 -0.016133 0.009499 0.008209
|
|
72 N 5 ZZ 0.016455 0.011883 0.014469 -0.006868 -0.010981
|
|
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 -0.008177 0.010305 -0.006389 -0.002397 -0.000651
|
|
76 N 6 S -0.000976 -0.000761 -0.001071 0.000850 -0.000581
|
|
77 N 6 S -0.065831 -0.054801 0.016093 0.113032 -0.041460
|
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78 N 6 S -0.075805 -0.083287 0.015642 0.149103 -0.060683
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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 -0.199725 0.030121 -0.231135 -0.032993 0.043714
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81 N 6 Z -0.118308 -0.136764 -0.139250 -0.016830 -0.096821
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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 -0.076373 0.022897 -0.098983 -0.000459 0.031353
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84 N 6 Z -0.036985 -0.071854 -0.053897 0.006644 -0.057279
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85 N 6 XX 0.002201 -0.004740 0.001664 0.002630 -0.002772
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86 N 6 YY -0.018656 -0.007143 -0.016133 -0.009499 -0.008209
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87 N 6 ZZ 0.016455 0.011883 0.014469 0.006868 0.010981
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88 N 6 XY 0.000000 0.000000 0.000000 0.000000 0.000000
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90 N 6 YZ 0.008177 -0.010305 0.006389 -0.002397 -0.000651
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91 H 7 S 0.143949 -0.155899 -0.045432 0.248858 0.151156
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92 H 7 S 0.026710 -0.037208 -0.006800 0.075883 0.049330
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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 -0.016499 0.014464 0.004489 -0.018760 -0.010359
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95 H 7 Z -0.001199 0.001235 0.005090 -0.003781 0.001175
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96 H 8 S 0.143949 -0.155899 -0.045432 -0.248858 -0.151156
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97 H 8 S 0.026710 -0.037208 -0.006800 -0.075883 -0.049330
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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 0.016499 -0.014464 -0.004489 -0.018760 -0.010359
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100 H 8 Z -0.001199 0.001235 0.005090 0.003781 -0.001175
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101 H 9 S -0.079469 -0.185160 0.045965 -0.178942 0.211083
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102 H 9 S -0.017301 -0.041107 0.010757 -0.066987 0.079754
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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 0.008092 0.008076 -0.005722 0.006630 -0.011590
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105 H 9 Z -0.006418 -0.013634 0.001036 -0.011235 0.007803
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106 H 10 S -0.079469 -0.185160 0.045965 0.178942 -0.211083
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107 H 10 S -0.017301 -0.041107 0.010757 0.066987 -0.079754
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109 H 10 Y -0.008092 -0.008076 0.005722 0.006630 -0.011590
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110 H 10 Z -0.006418 -0.013634 0.001036 0.011235 -0.007803
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16 17 18 19 20
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-0.5874 -0.5744 -0.4764 -0.4028 -0.4024
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A A A A A
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1 C 1 S 0.000795 0.000000 0.001156 0.000313 0.000000
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3 C 1 S 0.035592 0.000000 -0.064614 0.019559 0.000000
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4 C 1 X 0.000000 0.161095 0.000000 0.000000 0.315448
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5 C 1 Y -0.290284 0.000000 -0.149738 0.027845 0.000000
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6 C 1 Z 0.095473 0.000000 -0.090501 0.118512 0.000000
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7 C 1 X 0.000000 0.089431 0.000000 0.000000 0.237374
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8 C 1 Y -0.096866 0.000000 -0.093944 0.100183 0.000000
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9 C 1 Z 0.040989 0.000000 -0.033325 0.093660 0.000000
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10 C 1 XX -0.000697 0.000000 0.000135 0.000396 0.000000
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11 C 1 YY 0.019709 0.000000 0.011368 0.001926 0.000000
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12 C 1 ZZ -0.019012 0.000000 -0.011503 -0.002322 0.000000
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13 C 1 XY 0.000000 -0.006367 0.000000 0.000000 -0.020986
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14 C 1 XZ 0.000000 0.012947 0.000000 0.000000 0.007287
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15 C 1 YZ 0.003469 0.000000 0.005026 0.016276 0.000000
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16 C 2 S 0.000795 0.000000 0.001156 -0.000313 0.000000
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18 C 2 S 0.035592 0.000000 -0.064614 -0.019559 0.000000
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19 C 2 X 0.000000 0.161095 0.000000 0.000000 0.315448
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20 C 2 Y 0.290284 0.000000 0.149738 0.027845 0.000000
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21 C 2 Z 0.095473 0.000000 -0.090501 -0.118512 0.000000
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22 C 2 X 0.000000 0.089431 0.000000 0.000000 0.237374
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23 C 2 Y 0.096866 0.000000 0.093944 0.100183 0.000000
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24 C 2 Z 0.040989 0.000000 -0.033325 -0.093660 0.000000
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25 C 2 XX -0.000697 0.000000 0.000135 -0.000396 0.000000
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28 C 2 XY 0.000000 0.006367 0.000000 0.000000 0.020986
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30 C 2 YZ -0.003469 0.000000 -0.005026 0.016276 0.000000
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31 C 3 S -0.001655 0.000000 -0.000804 -0.004303 0.000000
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32 C 3 S -0.005271 0.000000 0.010865 -0.071967 0.000000
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33 C 3 S 0.009440 0.000000 -0.011557 -0.064335 0.000000
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34 C 3 X 0.000000 0.205199 0.000000 0.000000 0.045708
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35 C 3 Y 0.146456 0.000000 0.152463 0.054888 0.000000
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36 C 3 Z -0.011773 0.000000 0.057835 -0.206730 0.000000
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37 C 3 X 0.000000 0.119272 0.000000 0.000000 0.014395
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38 C 3 Y 0.048036 0.000000 0.103308 -0.013592 0.000000
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39 C 3 Z 0.021618 0.000000 -0.039168 0.013801 0.000000
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40 C 3 XX 0.002786 0.000000 0.000974 0.000534 0.000000
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41 C 3 YY 0.008835 0.000000 0.032405 -0.011114 0.000000
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42 C 3 ZZ -0.011620 0.000000 -0.033380 0.010581 0.000000
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43 C 3 XY 0.000000 -0.019074 0.000000 0.000000 -0.001101
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44 C 3 XZ 0.000000 0.008166 0.000000 0.000000 -0.030971
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45 C 3 YZ 0.020348 0.000000 -0.007022 0.018331 0.000000
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46 C 4 S -0.001655 0.000000 -0.000804 0.004303 0.000000
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47 C 4 S -0.005271 0.000000 0.010865 0.071967 0.000000
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48 C 4 S 0.009440 0.000000 -0.011557 0.064335 0.000000
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49 C 4 X 0.000000 0.205199 0.000000 0.000000 0.045708
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50 C 4 Y -0.146456 0.000000 -0.152463 0.054888 0.000000
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51 C 4 Z -0.011773 0.000000 0.057835 0.206730 0.000000
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52 C 4 X 0.000000 0.119272 0.000000 0.000000 0.014395
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53 C 4 Y -0.048036 0.000000 -0.103308 -0.013592 0.000000
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54 C 4 Z 0.021618 0.000000 -0.039168 -0.013801 0.000000
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55 C 4 XX 0.002786 0.000000 0.000974 -0.000534 0.000000
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56 C 4 YY 0.008835 0.000000 0.032405 0.011114 0.000000
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57 C 4 ZZ -0.011620 0.000000 -0.033380 -0.010581 0.000000
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58 C 4 XY 0.000000 0.019074 0.000000 0.000000 0.001101
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59 C 4 XZ 0.000000 0.008166 0.000000 0.000000 -0.030971
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60 C 4 YZ -0.020348 0.000000 0.007022 0.018331 0.000000
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61 N 5 S 0.002879 0.000000 -0.000766 0.004372 0.000000
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62 N 5 S 0.039590 0.000000 -0.073593 0.152562 0.000000
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63 N 5 S 0.057631 0.000000 -0.104216 0.233809 0.000000
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64 N 5 X 0.000000 0.278375 0.000000 0.000000 -0.237743
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65 N 5 Y 0.058166 0.000000 -0.293539 0.063975 0.000000
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66 N 5 Z 0.217521 0.000000 -0.203121 0.367779 0.000000
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67 N 5 X 0.000000 0.183355 0.000000 0.000000 -0.193412
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68 N 5 Y 0.039226 0.000000 -0.166741 0.056269 0.000000
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69 N 5 Z 0.134938 0.000000 -0.178859 0.305862 0.000000
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70 N 5 XX 0.007235 0.000000 -0.013964 0.013258 0.000000
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71 N 5 YY 0.005170 0.000000 0.017283 0.003486 0.000000
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72 N 5 ZZ -0.012405 0.000000 -0.003319 -0.016745 0.000000
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73 N 5 XY 0.000000 -0.015516 0.000000 0.000000 0.018971
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74 N 5 XZ 0.000000 -0.020811 0.000000 0.000000 0.008536
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75 N 5 YZ -0.014944 0.000000 0.017494 0.013739 0.000000
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76 N 6 S 0.002879 0.000000 -0.000766 -0.004372 0.000000
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77 N 6 S 0.039590 0.000000 -0.073593 -0.152562 0.000000
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78 N 6 S 0.057631 0.000000 -0.104216 -0.233809 0.000000
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79 N 6 X 0.000000 0.278375 0.000000 0.000000 -0.237743
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80 N 6 Y -0.058166 0.000000 0.293539 0.063975 0.000000
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81 N 6 Z 0.217521 0.000000 -0.203121 -0.367779 0.000000
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82 N 6 X 0.000000 0.183355 0.000000 0.000000 -0.193412
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83 N 6 Y -0.039226 0.000000 0.166741 0.056269 0.000000
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84 N 6 Z 0.134938 0.000000 -0.178859 -0.305862 0.000000
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85 N 6 XX 0.007235 0.000000 -0.013964 -0.013258 0.000000
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86 N 6 YY 0.005170 0.000000 0.017283 -0.003486 0.000000
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87 N 6 ZZ -0.012405 0.000000 -0.003319 0.016745 0.000000
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88 N 6 XY 0.000000 0.015516 0.000000 0.000000 -0.018971
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89 N 6 XZ 0.000000 -0.020811 0.000000 0.000000 0.008536
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90 N 6 YZ 0.014944 0.000000 -0.017494 0.013739 0.000000
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91 H 7 S 0.125755 0.000000 0.184762 -0.024203 0.000000
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92 H 7 S 0.051643 0.000000 0.076809 0.008739 0.000000
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93 H 7 X 0.000000 0.006513 0.000000 0.000000 0.002164
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94 H 7 Y -0.007511 0.000000 -0.009047 0.001743 0.000000
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95 H 7 Z -0.004300 0.000000 0.002103 -0.008417 0.000000
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96 H 8 S 0.125755 0.000000 0.184762 0.024203 0.000000
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97 H 8 S 0.051643 0.000000 0.076809 -0.008739 0.000000
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98 H 8 X 0.000000 0.006513 0.000000 0.000000 0.002164
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99 H 8 Y 0.007511 0.000000 0.009047 0.001743 0.000000
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100 H 8 Z -0.004300 0.000000 0.002103 0.008417 0.000000
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101 H 9 S -0.191844 0.000000 -0.023472 -0.083871 0.000000
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102 H 9 S -0.076124 0.000000 -0.005708 -0.063712 0.000000
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103 H 9 X 0.000000 0.005306 0.000000 0.000000 0.011548
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104 H 9 Y 0.000945 0.000000 -0.003961 0.002005 0.000000
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105 H 9 Z -0.013518 0.000000 -0.003534 -0.001506 0.000000
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106 H 10 S -0.191844 0.000000 -0.023472 0.083871 0.000000
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107 H 10 S -0.076124 0.000000 -0.005708 0.063712 0.000000
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108 H 10 X 0.000000 0.005306 0.000000 0.000000 0.011548
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109 H 10 Y -0.000945 0.000000 0.003961 0.002005 0.000000
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110 H 10 Z -0.013518 0.000000 -0.003534 0.001506 0.000000
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21 22 23 24 25
|
|
-0.3824 0.0908 0.1172 0.1751 0.2081
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A A A A A
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1 C 1 S 0.000000 0.000000 0.000000 0.026788 -0.018930
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2 C 1 S 0.000000 0.000000 0.000000 -0.043656 0.036593
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3 C 1 S 0.000000 0.000000 0.000000 -0.926454 0.822025
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4 C 1 X -0.140198 0.279719 -0.160032 0.000000 0.000000
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5 C 1 Y 0.000000 0.000000 0.000000 -0.077832 0.050363
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6 C 1 Z 0.000000 0.000000 0.000000 0.134773 -0.090458
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7 C 1 X -0.104457 0.523031 -0.288904 0.000000 0.000000
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8 C 1 Y 0.000000 0.000000 0.000000 -0.327936 0.171099
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9 C 1 Z 0.000000 0.000000 0.000000 0.465960 -0.624769
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10 C 1 XX 0.000000 0.000000 0.000000 0.006691 -0.005203
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11 C 1 YY 0.000000 0.000000 0.000000 -0.006236 -0.000369
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12 C 1 ZZ 0.000000 0.000000 0.000000 -0.000455 0.005572
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14 C 1 XZ -0.018617 0.005044 0.025703 0.000000 0.000000
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15 C 1 YZ 0.000000 0.000000 0.000000 -0.004418 -0.009719
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16 C 2 S 0.000000 0.000000 0.000000 0.026788 0.018930
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17 C 2 S 0.000000 0.000000 0.000000 -0.043656 -0.036593
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18 C 2 S 0.000000 0.000000 0.000000 -0.926454 -0.822025
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19 C 2 X 0.140198 -0.279719 -0.160032 0.000000 0.000000
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20 C 2 Y 0.000000 0.000000 0.000000 0.077832 0.050363
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21 C 2 Z 0.000000 0.000000 0.000000 0.134773 0.090458
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22 C 2 X 0.104457 -0.523031 -0.288904 0.000000 0.000000
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23 C 2 Y 0.000000 0.000000 0.000000 0.327936 0.171099
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24 C 2 Z 0.000000 0.000000 0.000000 0.465960 0.624769
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25 C 2 XX 0.000000 0.000000 0.000000 0.006691 0.005203
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26 C 2 YY 0.000000 0.000000 0.000000 -0.006236 0.000369
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27 C 2 ZZ 0.000000 0.000000 0.000000 -0.000455 -0.005572
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28 C 2 XY -0.017711 0.023427 -0.027910 0.000000 0.000000
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29 C 2 XZ 0.018617 -0.005044 0.025703 0.000000 0.000000
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30 C 2 YZ 0.000000 0.000000 0.000000 0.004418 -0.009719
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31 C 3 S 0.000000 0.000000 0.000000 0.016470 -0.019021
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32 C 3 S 0.000000 0.000000 0.000000 -0.025167 0.031408
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33 C 3 S 0.000000 0.000000 0.000000 -0.509887 0.950020
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34 C 3 X -0.322339 0.029948 0.329823 0.000000 0.000000
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35 C 3 Y 0.000000 0.000000 0.000000 -0.087867 0.144090
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36 C 3 Z 0.000000 0.000000 0.000000 0.007333 0.032391
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37 C 3 X -0.250686 -0.014069 0.550405 0.000000 0.000000
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38 C 3 Y 0.000000 0.000000 0.000000 -0.187535 0.636412
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39 C 3 Z 0.000000 0.000000 0.000000 -0.057735 0.180404
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40 C 3 XX 0.000000 0.000000 0.000000 0.007245 -0.007865
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41 C 3 YY 0.000000 0.000000 0.000000 0.002188 0.006541
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42 C 3 ZZ 0.000000 0.000000 0.000000 -0.009432 0.001325
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43 C 3 XY 0.016608 0.005273 0.010594 0.000000 0.000000
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44 C 3 XZ -0.007968 -0.045617 0.000463 0.000000 0.000000
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45 C 3 YZ 0.000000 0.000000 0.000000 0.003937 0.006854
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46 C 4 S 0.000000 0.000000 0.000000 0.016470 0.019021
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48 C 4 S 0.000000 0.000000 0.000000 -0.509887 -0.950020
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49 C 4 X 0.322339 -0.029948 0.329823 0.000000 0.000000
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50 C 4 Y 0.000000 0.000000 0.000000 0.087867 0.144090
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51 C 4 Z 0.000000 0.000000 0.000000 0.007333 -0.032391
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52 C 4 X 0.250686 0.014069 0.550405 0.000000 0.000000
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53 C 4 Y 0.000000 0.000000 0.000000 0.187535 0.636412
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54 C 4 Z 0.000000 0.000000 0.000000 -0.057735 -0.180404
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55 C 4 XX 0.000000 0.000000 0.000000 0.007245 0.007865
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56 C 4 YY 0.000000 0.000000 0.000000 0.002188 -0.006541
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57 C 4 ZZ 0.000000 0.000000 0.000000 -0.009432 -0.001325
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58 C 4 XY 0.016608 0.005273 -0.010594 0.000000 0.000000
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59 C 4 XZ 0.007968 0.045617 0.000463 0.000000 0.000000
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60 C 4 YZ 0.000000 0.000000 0.000000 -0.003937 0.006854
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61 N 5 S 0.000000 0.000000 0.000000 -0.002896 -0.001393
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65 N 5 Y 0.000000 0.000000 0.000000 0.011699 0.041897
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66 N 5 Z 0.000000 0.000000 0.000000 0.032837 0.012924
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67 N 5 X -0.156778 -0.359451 -0.266013 0.000000 0.000000
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68 N 5 Y 0.000000 0.000000 0.000000 0.047509 -0.093321
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69 N 5 Z 0.000000 0.000000 0.000000 0.048862 0.020444
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70 N 5 XX 0.000000 0.000000 0.000000 0.001919 -0.003773
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71 N 5 YY 0.000000 0.000000 0.000000 -0.004349 0.010618
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72 N 5 ZZ 0.000000 0.000000 0.000000 0.002430 -0.006844
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73 N 5 XY -0.012766 -0.010463 0.026314 0.000000 0.000000
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74 N 5 XZ 0.021175 0.010621 -0.009628 0.000000 0.000000
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75 N 5 YZ 0.000000 0.000000 0.000000 0.001751 -0.002691
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76 N 6 S 0.000000 0.000000 0.000000 -0.002896 0.001393
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77 N 6 S 0.000000 0.000000 0.000000 -0.022869 0.027667
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78 N 6 S 0.000000 0.000000 0.000000 0.012083 0.035111
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79 N 6 X 0.205612 0.293321 -0.171548 0.000000 0.000000
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80 N 6 Y 0.000000 0.000000 0.000000 -0.011699 0.041897
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81 N 6 Z 0.000000 0.000000 0.000000 0.032837 -0.012924
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82 N 6 X 0.156778 0.359451 -0.266013 0.000000 0.000000
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83 N 6 Y 0.000000 0.000000 0.000000 -0.047509 -0.093321
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84 N 6 Z 0.000000 0.000000 0.000000 0.048862 -0.020444
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85 N 6 XX 0.000000 0.000000 0.000000 0.001919 0.003773
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86 N 6 YY 0.000000 0.000000 0.000000 -0.004349 -0.010618
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90 N 6 YZ 0.000000 0.000000 0.000000 -0.001751 -0.002691
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91 H 7 S 0.000000 0.000000 0.000000 0.017147 -0.010422
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92 H 7 S 0.000000 0.000000 0.000000 0.615682 -1.262712
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94 H 7 Y 0.000000 0.000000 0.000000 -0.007175 0.018206
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95 H 7 Z 0.000000 0.000000 0.000000 0.001267 0.003174
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96 H 8 S 0.000000 0.000000 0.000000 0.017147 0.010422
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97 H 8 S 0.000000 0.000000 0.000000 0.615682 1.262712
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98 H 8 X 0.011138 -0.003402 0.017677 0.000000 0.000000
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99 H 8 Y 0.000000 0.000000 0.000000 0.007175 0.018206
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100 H 8 Z 0.000000 0.000000 0.000000 0.001267 -0.003174
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101 H 9 S 0.000000 0.000000 0.000000 0.033803 -0.002186
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102 H 9 S 0.000000 0.000000 0.000000 1.285262 -1.120414
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103 H 9 X -0.005133 0.013954 -0.009342 0.000000 0.000000
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104 H 9 Y 0.000000 0.000000 0.000000 -0.007482 0.008660
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105 H 9 Z 0.000000 0.000000 0.000000 0.012872 -0.013466
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106 H 10 S 0.000000 0.000000 0.000000 0.033803 0.002186
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107 H 10 S 0.000000 0.000000 0.000000 1.285262 1.120414
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108 H 10 X 0.005133 -0.013954 -0.009342 0.000000 0.000000
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109 H 10 Y 0.000000 0.000000 0.000000 0.007482 0.008660
|
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110 H 10 Z 0.000000 0.000000 0.000000 0.012872 0.013466
|
|
|
|
26 27 28 29 30
|
|
0.2340 0.2456 0.3268 0.3741 0.3970
|
|
A A A A A
|
|
1 C 1 S -0.011270 -0.010223 0.000000 -0.052299 0.001850
|
|
2 C 1 S 0.036695 -0.127886 0.000000 0.011009 -0.090383
|
|
3 C 1 S 0.693446 0.380845 0.000000 2.462252 -0.586983
|
|
4 C 1 X 0.000000 0.000000 0.236890 0.000000 0.000000
|
|
5 C 1 Y 0.057219 -0.028976 0.000000 -0.102425 0.080961
|
|
6 C 1 Z -0.041295 0.072746 0.000000 0.073465 -0.066043
|
|
7 C 1 X 0.000000 0.000000 0.724163 0.000000 0.000000
|
|
8 C 1 Y 0.510742 -0.840923 0.000000 -1.080180 -0.103291
|
|
9 C 1 Z -0.360089 1.449546 0.000000 0.961352 -0.987268
|
|
10 C 1 XX -0.001981 -0.018642 0.000000 -0.023568 0.015143
|
|
11 C 1 YY 0.001069 0.018660 0.000000 -0.001785 -0.034204
|
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12 C 1 ZZ 0.000912 -0.000018 0.000000 0.025353 0.019061
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13 C 1 XY 0.000000 0.000000 0.008571 0.000000 0.000000
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14 C 1 XZ 0.000000 0.000000 -0.015943 0.000000 0.000000
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15 C 1 YZ -0.015477 0.012581 0.000000 0.001934 -0.006949
|
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16 C 2 S -0.011270 0.010223 0.000000 0.052299 0.001850
|
|
17 C 2 S 0.036695 0.127886 0.000000 -0.011009 -0.090383
|
|
18 C 2 S 0.693446 -0.380845 0.000000 -2.462252 -0.586983
|
|
19 C 2 X 0.000000 0.000000 -0.236890 0.000000 0.000000
|
|
20 C 2 Y -0.057219 -0.028976 0.000000 -0.102425 -0.080961
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21 C 2 Z -0.041295 -0.072746 0.000000 -0.073465 -0.066043
|
|
22 C 2 X 0.000000 0.000000 -0.724163 0.000000 0.000000
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23 C 2 Y -0.510742 -0.840923 0.000000 -1.080180 0.103291
|
|
24 C 2 Z -0.360089 -1.449546 0.000000 -0.961352 -0.987268
|
|
25 C 2 XX -0.001981 0.018642 0.000000 0.023568 0.015143
|
|
26 C 2 YY 0.001069 -0.018660 0.000000 0.001785 -0.034204
|
|
27 C 2 ZZ 0.000912 0.000018 0.000000 -0.025353 0.019061
|
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28 C 2 XY 0.000000 0.000000 0.008571 0.000000 0.000000
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29 C 2 XZ 0.000000 0.000000 0.015943 0.000000 0.000000
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30 C 2 YZ 0.015477 0.012581 0.000000 0.001934 0.006949
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31 C 3 S 0.026602 0.001445 0.000000 0.004976 -0.061671
|
|
32 C 3 S -0.074734 0.078429 0.000000 0.050755 0.006258
|
|
33 C 3 S -1.022229 -0.220046 0.000000 -0.044019 2.084619
|
|
34 C 3 X 0.000000 0.000000 -0.241230 0.000000 0.000000
|
|
35 C 3 Y -0.119254 0.093675 0.000000 -0.059482 -0.099418
|
|
36 C 3 Z 0.006626 -0.022931 0.000000 0.051969 -0.048454
|
|
37 C 3 X 0.000000 0.000000 -0.671208 0.000000 0.000000
|
|
38 C 3 Y -0.858700 1.250908 0.000000 0.073498 -1.192916
|
|
39 C 3 Z 0.079871 0.079850 0.000000 1.434282 0.544763
|
|
40 C 3 XX 0.005264 0.017769 0.000000 0.004638 -0.009840
|
|
41 C 3 YY -0.015313 0.002339 0.000000 -0.010504 0.003639
|
|
42 C 3 ZZ 0.010049 -0.020108 0.000000 0.005866 0.006201
|
|
43 C 3 XY 0.000000 0.000000 -0.020712 0.000000 0.000000
|
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44 C 3 XZ 0.000000 0.000000 0.007086 0.000000 0.000000
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|
45 C 3 YZ -0.004889 -0.002995 0.000000 0.009585 -0.008900
|
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46 C 4 S 0.026602 -0.001445 0.000000 -0.004976 -0.061671
|
|
47 C 4 S -0.074734 -0.078429 0.000000 -0.050755 0.006258
|
|
48 C 4 S -1.022229 0.220046 0.000000 0.044019 2.084619
|
|
49 C 4 X 0.000000 0.000000 0.241230 0.000000 0.000000
|
|
50 C 4 Y 0.119254 0.093675 0.000000 -0.059482 0.099418
|
|
51 C 4 Z 0.006626 0.022931 0.000000 -0.051969 -0.048454
|
|
52 C 4 X 0.000000 0.000000 0.671208 0.000000 0.000000
|
|
53 C 4 Y 0.858700 1.250908 0.000000 0.073498 1.192916
|
|
54 C 4 Z 0.079871 -0.079850 0.000000 -1.434282 0.544763
|
|
55 C 4 XX 0.005264 -0.017769 0.000000 -0.004638 -0.009840
|
|
56 C 4 YY -0.015313 -0.002339 0.000000 0.010504 0.003639
|
|
57 C 4 ZZ 0.010049 0.020108 0.000000 -0.005866 0.006201
|
|
58 C 4 XY 0.000000 0.000000 -0.020712 0.000000 0.000000
|
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59 C 4 XZ 0.000000 0.000000 -0.007086 0.000000 0.000000
|
|
60 C 4 YZ 0.004889 -0.002995 0.000000 0.009585 0.008900
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|
61 N 5 S 0.008809 -0.027874 0.000000 0.030041 0.038717
|
|
62 N 5 S 0.017596 -0.043261 0.000000 -0.109761 -0.063518
|
|
63 N 5 S -0.137969 0.556484 0.000000 -1.218405 -1.455914
|
|
64 N 5 X 0.000000 0.000000 0.277369 0.000000 0.000000
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65 N 5 Y 0.023913 0.012982 0.000000 0.079512 -0.079991
|
|
66 N 5 Z -0.037413 0.035780 0.000000 0.092624 0.099864
|
|
67 N 5 X 0.000000 0.000000 0.499043 0.000000 0.000000
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|
68 N 5 Y 0.081900 -0.106962 0.000000 -0.116755 -0.307650
|
|
69 N 5 Z 0.041060 -0.159082 0.000000 0.467931 0.659251
|
|
70 N 5 XX 0.002600 -0.007709 0.000000 0.000178 0.021061
|
|
71 N 5 YY -0.001604 0.007617 0.000000 0.021083 -0.008904
|
|
72 N 5 ZZ -0.000996 0.000092 0.000000 -0.021261 -0.012157
|
|
73 N 5 XY 0.000000 0.000000 0.002030 0.000000 0.000000
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74 N 5 XZ 0.000000 0.000000 -0.000570 0.000000 0.000000
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75 N 5 YZ 0.008553 -0.003936 0.000000 0.007554 0.015941
|
|
76 N 6 S 0.008809 0.027874 0.000000 -0.030041 0.038717
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|
77 N 6 S 0.017596 0.043261 0.000000 0.109761 -0.063518
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|
78 N 6 S -0.137969 -0.556484 0.000000 1.218405 -1.455914
|
|
79 N 6 X 0.000000 0.000000 -0.277369 0.000000 0.000000
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|
80 N 6 Y -0.023913 0.012982 0.000000 0.079512 0.079991
|
|
81 N 6 Z -0.037413 -0.035780 0.000000 -0.092624 0.099864
|
|
82 N 6 X 0.000000 0.000000 -0.499043 0.000000 0.000000
|
|
83 N 6 Y -0.081900 -0.106962 0.000000 -0.116755 0.307650
|
|
84 N 6 Z 0.041060 0.159082 0.000000 -0.467931 0.659251
|
|
85 N 6 XX 0.002600 0.007709 0.000000 -0.000178 0.021061
|
|
86 N 6 YY -0.001604 -0.007617 0.000000 -0.021083 -0.008904
|
|
87 N 6 ZZ -0.000996 -0.000092 0.000000 0.021261 -0.012157
|
|
88 N 6 XY 0.000000 0.000000 0.002030 0.000000 0.000000
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|
89 N 6 XZ 0.000000 0.000000 0.000570 0.000000 0.000000
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|
90 N 6 YZ -0.008553 -0.003936 0.000000 0.007554 -0.015941
|
|
91 H 7 S 0.009595 -0.035109 0.000000 -0.020697 0.012987
|
|
92 H 7 S 1.552280 -1.398277 0.000000 -0.084503 0.388012
|
|
93 H 7 X 0.000000 0.000000 -0.022195 0.000000 0.000000
|
|
94 H 7 Y -0.019000 0.005629 0.000000 -0.005260 0.005372
|
|
95 H 7 Z -0.002846 -0.005205 0.000000 0.012285 0.003358
|
|
96 H 8 S 0.009595 0.035109 0.000000 0.020697 0.012987
|
|
97 H 8 S 1.552280 1.398277 0.000000 0.084503 0.388012
|
|
98 H 8 X 0.000000 0.000000 0.022195 0.000000 0.000000
|
|
99 H 8 Y 0.019000 0.005629 0.000000 -0.005260 -0.005372
|
|
100 H 8 Z -0.002846 0.005205 0.000000 -0.012285 0.003358
|
|
101 H 9 S 0.008021 0.028392 0.000000 0.034811 0.053271
|
|
102 H 9 S -0.945784 1.776405 0.000000 0.760745 -0.519178
|
|
103 H 9 X 0.000000 0.000000 0.022028 0.000000 0.000000
|
|
104 H 9 Y 0.012074 -0.002173 0.000000 -0.009718 -0.017343
|
|
105 H 9 Z -0.009130 0.006725 0.000000 -0.018080 -0.021013
|
|
106 H 10 S 0.008021 -0.028392 0.000000 -0.034811 0.053271
|
|
107 H 10 S -0.945784 -1.776405 0.000000 -0.760745 -0.519178
|
|
108 H 10 X 0.000000 0.000000 -0.022028 0.000000 0.000000
|
|
109 H 10 Y -0.012074 -0.002173 0.000000 -0.009718 0.017343
|
|
110 H 10 Z -0.009130 -0.006725 0.000000 0.018080 -0.021013
|
|
|
|
31 32 33 34 35
|
|
0.4423 0.4696 0.5920 0.6084 0.6321
|
|
A A A A A
|
|
1 C 1 S -0.034612 0.010769 -0.030262 -0.123154 0.017504
|
|
2 C 1 S 0.005247 -0.013707 0.154855 -0.231631 0.126921
|
|
3 C 1 S 2.101343 -1.260624 3.774052 0.943221 0.542850
|
|
4 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
5 C 1 Y 0.003288 0.164445 0.031384 -0.005081 0.347648
|
|
6 C 1 Z 0.091576 0.054675 0.122798 -0.155896 0.267904
|
|
7 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
8 C 1 Y 0.858166 2.598846 -2.853592 0.471563 -0.401015
|
|
9 C 1 Z 1.167626 1.184553 1.432111 0.448790 0.212688
|
|
10 C 1 XX -0.025402 0.019198 -0.018645 0.120453 0.034521
|
|
11 C 1 YY 0.001627 -0.002306 0.034053 -0.004339 -0.015362
|
|
12 C 1 ZZ 0.023774 -0.016892 -0.015408 -0.116115 -0.019158
|
|
13 C 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000
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|
14 C 1 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
15 C 1 YZ -0.053567 0.013692 0.006272 0.131310 0.040461
|
|
16 C 2 S -0.034612 -0.010769 0.030262 -0.123154 0.017504
|
|
17 C 2 S 0.005247 0.013707 -0.154855 -0.231631 0.126921
|
|
18 C 2 S 2.101343 1.260624 -3.774052 0.943221 0.542850
|
|
19 C 2 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
20 C 2 Y -0.003288 0.164445 0.031384 0.005081 -0.347648
|
|
21 C 2 Z 0.091576 -0.054675 -0.122798 -0.155896 0.267904
|
|
22 C 2 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
23 C 2 Y -0.858166 2.598846 -2.853592 -0.471563 0.401015
|
|
24 C 2 Z 1.167626 -1.184553 -1.432111 0.448790 0.212688
|
|
25 C 2 XX -0.025402 -0.019198 0.018645 0.120453 0.034521
|
|
26 C 2 YY 0.001627 0.002306 -0.034053 -0.004339 -0.015362
|
|
27 C 2 ZZ 0.023774 0.016892 0.015408 -0.116115 -0.019158
|
|
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 0.053567 0.013692 0.006272 -0.131310 -0.040461
|
|
31 C 3 S 0.003092 0.009880 0.126993 -0.113464 0.070002
|
|
32 C 3 S -0.060715 -0.027234 0.109666 -0.233802 0.050346
|
|
33 C 3 S -0.990364 -1.464318 -2.856083 0.084941 -0.695756
|
|
34 C 3 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
35 C 3 Y 0.093407 0.069843 0.001504 0.148191 0.006224
|
|
36 C 3 Z 0.170739 0.107685 0.061347 0.051092 -0.230214
|
|
37 C 3 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
38 C 3 Y 0.522475 -0.077762 1.978389 -0.074628 0.646076
|
|
39 C 3 Z 2.001355 1.180451 -1.193893 0.938693 0.837504
|
|
40 C 3 XX -0.003001 0.011109 -0.031685 0.103998 -0.064284
|
|
41 C 3 YY 0.030534 -0.063796 0.020742 -0.140216 -0.035383
|
|
42 C 3 ZZ -0.027532 0.052687 0.010943 0.036218 0.099667
|
|
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
|
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45 C 3 YZ 0.000672 -0.013029 0.071911 -0.080027 0.014861
|
|
46 C 4 S 0.003092 -0.009880 -0.126993 -0.113464 0.070002
|
|
47 C 4 S -0.060715 0.027234 -0.109666 -0.233802 0.050346
|
|
48 C 4 S -0.990364 1.464318 2.856083 0.084941 -0.695756
|
|
49 C 4 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
50 C 4 Y -0.093407 0.069843 0.001504 -0.148191 -0.006224
|
|
51 C 4 Z 0.170739 -0.107685 -0.061347 0.051092 -0.230214
|
|
52 C 4 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
53 C 4 Y -0.522475 -0.077762 1.978389 0.074628 -0.646076
|
|
54 C 4 Z 2.001355 -1.180451 1.193893 0.938693 0.837504
|
|
55 C 4 XX -0.003001 -0.011109 0.031685 0.103998 -0.064284
|
|
56 C 4 YY 0.030534 0.063796 -0.020742 -0.140216 -0.035383
|
|
57 C 4 ZZ -0.027532 -0.052687 -0.010943 0.036218 0.099667
|
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58 C 4 XY 0.000000 0.000000 0.000000 0.000000 0.000000
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59 C 4 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
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60 C 4 YZ -0.000672 -0.013029 0.071911 0.080027 -0.014861
|
|
61 N 5 S 0.022642 0.019233 -0.044008 0.017067 0.037515
|
|
62 N 5 S -0.028560 -0.093079 -0.028689 -0.020908 0.126423
|
|
63 N 5 S -0.946515 -1.061891 1.433309 -0.754655 -0.076558
|
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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 -0.096732 0.227995 0.216329 -0.081371 -0.069431
|
|
66 N 5 Z 0.017367 -0.077896 -0.059069 -0.080537 -0.099790
|
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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 -0.376325 0.454415 0.953854 -0.188823 -0.008619
|
|
69 N 5 Z 0.139074 0.005452 -1.085758 0.248152 -0.214140
|
|
70 N 5 XX 0.001323 -0.007323 -0.036982 0.032018 0.000960
|
|
71 N 5 YY 0.012463 0.027651 0.015320 0.005669 0.032186
|
|
72 N 5 ZZ -0.013787 -0.020328 0.021661 -0.037687 -0.033146
|
|
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
|
|
75 N 5 YZ 0.010134 -0.008535 -0.022240 0.022478 0.034679
|
|
76 N 6 S 0.022642 -0.019233 0.044008 0.017067 0.037515
|
|
77 N 6 S -0.028560 0.093079 0.028689 -0.020908 0.126423
|
|
78 N 6 S -0.946515 1.061891 -1.433309 -0.754655 -0.076558
|
|
79 N 6 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
80 N 6 Y 0.096732 0.227995 0.216329 0.081371 0.069431
|
|
81 N 6 Z 0.017367 0.077896 0.059069 -0.080537 -0.099790
|
|
82 N 6 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
83 N 6 Y 0.376325 0.454415 0.953854 0.188823 0.008619
|
|
84 N 6 Z 0.139074 -0.005452 1.085758 0.248152 -0.214140
|
|
85 N 6 XX 0.001323 0.007323 0.036982 0.032018 0.000960
|
|
86 N 6 YY 0.012463 -0.027651 -0.015320 0.005669 0.032186
|
|
87 N 6 ZZ -0.013787 0.020328 -0.021661 -0.037687 -0.033146
|
|
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 -0.010134 -0.008535 -0.022240 -0.022478 -0.034679
|
|
91 H 7 S 0.074976 -0.213657 0.191968 -0.350513 0.033050
|
|
92 H 7 S -0.618941 0.102800 -0.503614 0.085582 -0.217137
|
|
93 H 7 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
94 H 7 Y 0.012153 -0.034183 0.020469 -0.079999 0.008799
|
|
95 H 7 Z 0.007996 -0.006611 0.032058 -0.017782 0.034006
|
|
96 H 8 S 0.074976 0.213657 -0.191968 -0.350513 0.033050
|
|
97 H 8 S -0.618941 -0.102800 0.503614 0.085582 -0.217137
|
|
98 H 8 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
99 H 8 Y -0.012153 -0.034183 0.020469 0.079999 -0.008799
|
|
100 H 8 Z 0.007996 0.006611 -0.032058 -0.017782 0.034006
|
|
101 H 9 S 0.215436 -0.098474 -0.101911 -0.422638 -0.207057
|
|
102 H 9 S 0.171636 -0.103815 1.114880 0.390566 0.379303
|
|
103 H 9 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
104 H 9 Y 0.027301 -0.005243 0.004674 -0.043155 -0.038853
|
|
105 H 9 Z -0.021376 0.016204 0.029327 0.082983 0.023789
|
|
106 H 10 S 0.215436 0.098474 0.101911 -0.422638 -0.207057
|
|
107 H 10 S 0.171636 0.103815 -1.114880 0.390566 0.379303
|
|
108 H 10 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
109 H 10 Y -0.027301 -0.005243 0.004674 0.043155 0.038853
|
|
110 H 10 Z -0.021376 -0.016204 -0.029327 0.082983 0.023789
|
|
|
|
36 37 38 39 40
|
|
0.6554 0.6767 0.7074 0.7156 0.7157
|
|
A A A A A
|
|
1 C 1 S 0.000000 0.043350 0.000000 -0.087774 0.195692
|
|
2 C 1 S 0.000000 -0.006047 0.000000 -0.009624 0.366059
|
|
3 C 1 S 0.000000 -2.872384 0.000000 1.110400 0.232457
|
|
4 C 1 X 0.522784 0.000000 0.334301 0.000000 0.000000
|
|
5 C 1 Y 0.000000 -0.143951 0.000000 -0.256625 -0.337123
|
|
6 C 1 Z 0.000000 -0.043570 0.000000 -0.295143 0.001068
|
|
7 C 1 X -0.415721 0.000000 -0.382200 0.000000 0.000000
|
|
8 C 1 Y 0.000000 -1.440444 0.000000 -0.569535 0.639787
|
|
9 C 1 Z 0.000000 -3.371087 0.000000 0.995235 0.033093
|
|
10 C 1 XX 0.000000 0.028716 0.000000 0.154188 -0.165225
|
|
11 C 1 YY 0.000000 -0.021529 0.000000 -0.094491 0.071995
|
|
12 C 1 ZZ 0.000000 -0.007188 0.000000 -0.059697 0.093230
|
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13 C 1 XY -0.051170 0.000000 0.047751 0.000000 0.000000
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14 C 1 XZ 0.068694 0.000000 0.087730 0.000000 0.000000
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15 C 1 YZ 0.000000 -0.031108 0.000000 0.021757 0.087610
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16 C 2 S 0.000000 -0.043350 0.000000 0.087774 0.195692
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17 C 2 S 0.000000 0.006047 0.000000 0.009624 0.366059
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18 C 2 S 0.000000 2.872384 0.000000 -1.110400 0.232457
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19 C 2 X 0.522784 0.000000 -0.334301 0.000000 0.000000
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20 C 2 Y 0.000000 -0.143951 0.000000 -0.256625 0.337123
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21 C 2 Z 0.000000 0.043570 0.000000 0.295143 0.001068
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22 C 2 X -0.415721 0.000000 0.382200 0.000000 0.000000
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23 C 2 Y 0.000000 -1.440444 0.000000 -0.569535 -0.639787
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24 C 2 Z 0.000000 3.371087 0.000000 -0.995235 0.033093
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25 C 2 XX 0.000000 -0.028716 0.000000 -0.154188 -0.165225
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26 C 2 YY 0.000000 0.021529 0.000000 0.094491 0.071995
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27 C 2 ZZ 0.000000 0.007188 0.000000 0.059697 0.093230
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28 C 2 XY 0.051170 0.000000 0.047751 0.000000 0.000000
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29 C 2 XZ 0.068694 0.000000 -0.087730 0.000000 0.000000
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30 C 2 YZ 0.000000 -0.031108 0.000000 0.021757 -0.087610
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31 C 3 S 0.000000 -0.025715 0.000000 -0.138448 0.066579
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32 C 3 S 0.000000 0.114643 0.000000 -0.284855 0.222113
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33 C 3 S 0.000000 2.838060 0.000000 -0.111798 -0.237897
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34 C 3 X 0.432296 0.000000 0.594777 0.000000 0.000000
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35 C 3 Y 0.000000 0.013671 0.000000 0.156614 -0.021476
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36 C 3 Z 0.000000 0.025354 0.000000 0.244564 -0.376964
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37 C 3 X -0.369265 0.000000 -0.684740 0.000000 0.000000
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38 C 3 Y 0.000000 -1.808817 0.000000 0.110611 -0.058167
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39 C 3 Z 0.000000 -3.167547 0.000000 -0.120397 0.901589
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40 C 3 XX 0.000000 0.024447 0.000000 0.099315 0.034247
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41 C 3 YY 0.000000 -0.061067 0.000000 -0.073323 -0.039327
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42 C 3 ZZ 0.000000 0.036620 0.000000 -0.025993 0.005080
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43 C 3 XY -0.040705 0.000000 -0.081238 0.000000 0.000000
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44 C 3 XZ -0.039712 0.000000 -0.034685 0.000000 0.000000
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45 C 3 YZ 0.000000 0.074881 0.000000 0.001750 -0.075375
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46 C 4 S 0.000000 0.025715 0.000000 0.138448 0.066579
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47 C 4 S 0.000000 -0.114643 0.000000 0.284855 0.222113
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48 C 4 S 0.000000 -2.838060 0.000000 0.111798 -0.237897
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49 C 4 X 0.432296 0.000000 -0.594777 0.000000 0.000000
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50 C 4 Y 0.000000 0.013671 0.000000 0.156614 0.021476
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51 C 4 Z 0.000000 -0.025354 0.000000 -0.244564 -0.376964
|
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52 C 4 X -0.369265 0.000000 0.684740 0.000000 0.000000
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53 C 4 Y 0.000000 -1.808817 0.000000 0.110611 0.058167
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54 C 4 Z 0.000000 3.167547 0.000000 0.120397 0.901589
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55 C 4 XX 0.000000 -0.024447 0.000000 -0.099315 0.034247
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56 C 4 YY 0.000000 0.061067 0.000000 0.073323 -0.039327
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57 C 4 ZZ 0.000000 -0.036620 0.000000 0.025993 0.005080
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58 C 4 XY 0.040705 0.000000 -0.081238 0.000000 0.000000
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59 C 4 XZ -0.039712 0.000000 0.034685 0.000000 0.000000
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60 C 4 YZ 0.000000 0.074881 0.000000 0.001750 0.075375
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61 N 5 S 0.000000 0.003968 0.000000 -0.017462 0.007479
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62 N 5 S 0.000000 -0.119121 0.000000 -0.023270 0.009014
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63 N 5 S 0.000000 -0.794693 0.000000 0.340198 -0.434196
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64 N 5 X 0.064273 0.000000 -0.000941 0.000000 0.000000
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65 N 5 Y 0.000000 0.306044 0.000000 -0.066199 -0.054752
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66 N 5 Z 0.000000 0.138762 0.000000 0.057619 -0.081472
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67 N 5 X 0.045752 0.000000 0.101720 0.000000 0.000000
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68 N 5 Y 0.000000 1.714223 0.000000 -0.270951 -0.074415
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69 N 5 Z 0.000000 0.000294 0.000000 0.019579 0.035782
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70 N 5 XX 0.000000 -0.018787 0.000000 0.004134 0.020542
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71 N 5 YY 0.000000 0.010418 0.000000 0.002765 0.007563
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72 N 5 ZZ 0.000000 0.008369 0.000000 -0.006900 -0.028106
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73 N 5 XY 0.012746 0.000000 0.004575 0.000000 0.000000
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74 N 5 XZ -0.016488 0.000000 -0.036008 0.000000 0.000000
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75 N 5 YZ 0.000000 -0.026464 0.000000 -0.011486 0.026009
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76 N 6 S 0.000000 -0.003968 0.000000 0.017462 0.007479
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77 N 6 S 0.000000 0.119121 0.000000 0.023270 0.009014
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|
78 N 6 S 0.000000 0.794693 0.000000 -0.340198 -0.434196
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79 N 6 X 0.064273 0.000000 0.000941 0.000000 0.000000
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80 N 6 Y 0.000000 0.306044 0.000000 -0.066199 0.054752
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81 N 6 Z 0.000000 -0.138762 0.000000 -0.057619 -0.081472
|
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82 N 6 X 0.045752 0.000000 -0.101720 0.000000 0.000000
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83 N 6 Y 0.000000 1.714223 0.000000 -0.270951 0.074415
|
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84 N 6 Z 0.000000 -0.000294 0.000000 -0.019579 0.035782
|
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85 N 6 XX 0.000000 0.018787 0.000000 -0.004134 0.020542
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86 N 6 YY 0.000000 -0.010418 0.000000 -0.002765 0.007563
|
|
87 N 6 ZZ 0.000000 -0.008369 0.000000 0.006900 -0.028106
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88 N 6 XY -0.012746 0.000000 0.004575 0.000000 0.000000
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89 N 6 XZ -0.016488 0.000000 0.036008 0.000000 0.000000
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90 N 6 YZ 0.000000 -0.026464 0.000000 -0.011486 -0.026009
|
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91 H 7 S 0.000000 -0.154778 0.000000 -0.168411 -0.280393
|
|
92 H 7 S 0.000000 1.154474 0.000000 0.008656 0.199467
|
|
93 H 7 X 0.017069 0.000000 0.003547 0.000000 0.000000
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94 H 7 Y 0.000000 -0.054512 0.000000 -0.048690 -0.050457
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95 H 7 Z 0.000000 0.003399 0.000000 -0.009692 -0.033169
|
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96 H 8 S 0.000000 0.154778 0.000000 0.168411 -0.280393
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|
97 H 8 S 0.000000 -1.154474 0.000000 -0.008656 0.199467
|
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98 H 8 X 0.017069 0.000000 -0.003547 0.000000 0.000000
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99 H 8 Y 0.000000 -0.054512 0.000000 -0.048690 0.050457
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100 H 8 Z 0.000000 -0.003399 0.000000 0.009692 -0.033169
|
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101 H 9 S 0.000000 0.061709 0.000000 -0.392306 0.104589
|
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102 H 9 S 0.000000 -0.863368 0.000000 0.752434 -0.026873
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103 H 9 X 0.010256 0.000000 -0.003993 0.000000 0.000000
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104 H 9 Y 0.000000 0.007149 0.000000 -0.085497 0.005487
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105 H 9 Z 0.000000 -0.018838 0.000000 0.072827 -0.048656
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106 H 10 S 0.000000 -0.061709 0.000000 0.392306 0.104589
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107 H 10 S 0.000000 0.863368 0.000000 -0.752434 -0.026873
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108 H 10 X 0.010256 0.000000 0.003993 0.000000 0.000000
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109 H 10 Y 0.000000 0.007149 0.000000 -0.085497 -0.005487
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110 H 10 Z 0.000000 0.018838 0.000000 -0.072827 -0.048656
|
|
|
|
41 42 43 44 45
|
|
0.7477 0.7588 0.8103 0.8266 0.8477
|
|
A A A A A
|
|
1 C 1 S 0.000000 0.062133 0.008279 0.000000 0.052273
|
|
2 C 1 S 0.000000 0.171672 0.009822 0.000000 0.155766
|
|
3 C 1 S 0.000000 0.047027 -1.823624 0.000000 0.602337
|
|
4 C 1 X 0.426638 0.000000 0.000000 -0.657167 0.000000
|
|
5 C 1 Y 0.000000 0.037404 -0.289624 0.000000 0.100077
|
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6 C 1 Z 0.000000 0.050090 0.164823 0.000000 -0.423479
|
|
7 C 1 X -0.646661 0.000000 0.000000 1.411529 0.000000
|
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8 C 1 Y 0.000000 -0.147762 2.621561 0.000000 -0.133727
|
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9 C 1 Z 0.000000 0.215695 -0.189358 0.000000 1.648750
|
|
10 C 1 XX 0.000000 -0.000888 0.079099 0.000000 -0.029695
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|
11 C 1 YY 0.000000 -0.018104 -0.196357 0.000000 -0.017747
|
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12 C 1 ZZ 0.000000 0.018992 0.117258 0.000000 0.047441
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13 C 1 XY -0.107919 0.000000 0.000000 -0.046842 0.000000
|
|
14 C 1 XZ -0.001878 0.000000 0.000000 0.021796 0.000000
|
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15 C 1 YZ 0.000000 0.019878 -0.075426 0.000000 0.202683
|
|
16 C 2 S 0.000000 0.062133 -0.008279 0.000000 0.052273
|
|
17 C 2 S 0.000000 0.171672 -0.009822 0.000000 0.155766
|
|
18 C 2 S 0.000000 0.047027 1.823624 0.000000 0.602337
|
|
19 C 2 X 0.426638 0.000000 0.000000 0.657167 0.000000
|
|
20 C 2 Y 0.000000 -0.037404 -0.289624 0.000000 -0.100077
|
|
21 C 2 Z 0.000000 0.050090 -0.164823 0.000000 -0.423479
|
|
22 C 2 X -0.646661 0.000000 0.000000 -1.411529 0.000000
|
|
23 C 2 Y 0.000000 0.147762 2.621561 0.000000 0.133727
|
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24 C 2 Z 0.000000 0.215695 0.189358 0.000000 1.648750
|
|
25 C 2 XX 0.000000 -0.000888 -0.079099 0.000000 -0.029695
|
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26 C 2 YY 0.000000 -0.018104 0.196357 0.000000 -0.017747
|
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27 C 2 ZZ 0.000000 0.018992 -0.117258 0.000000 0.047441
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28 C 2 XY 0.107919 0.000000 0.000000 -0.046842 0.000000
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29 C 2 XZ -0.001878 0.000000 0.000000 -0.021796 0.000000
|
|
30 C 2 YZ 0.000000 -0.019878 -0.075426 0.000000 -0.202683
|
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31 C 3 S 0.000000 0.202033 -0.021827 0.000000 0.038274
|
|
32 C 3 S 0.000000 0.539878 -0.071168 0.000000 0.062208
|
|
33 C 3 S 0.000000 -0.625811 -0.046702 0.000000 -1.058410
|
|
34 C 3 X -0.552251 0.000000 0.000000 0.381375 0.000000
|
|
35 C 3 Y 0.000000 -0.308804 -0.337279 0.000000 -0.382014
|
|
36 C 3 Z 0.000000 0.387170 0.281962 0.000000 -0.106089
|
|
37 C 3 X 0.845111 0.000000 0.000000 -0.829301 0.000000
|
|
38 C 3 Y 0.000000 0.640093 0.409480 0.000000 1.337344
|
|
39 C 3 Z 0.000000 -0.121245 0.280873 0.000000 0.897782
|
|
40 C 3 XX 0.000000 0.081722 -0.011118 0.000000 -0.012984
|
|
41 C 3 YY 0.000000 -0.082868 0.156213 0.000000 0.138145
|
|
42 C 3 ZZ 0.000000 0.001146 -0.145095 0.000000 -0.125161
|
|
43 C 3 XY -0.006540 0.000000 0.000000 0.016897 0.000000
|
|
44 C 3 XZ -0.057337 0.000000 0.000000 0.074591 0.000000
|
|
45 C 3 YZ 0.000000 0.102021 0.129874 0.000000 -0.085913
|
|
46 C 4 S 0.000000 0.202033 0.021827 0.000000 0.038274
|
|
47 C 4 S 0.000000 0.539878 0.071168 0.000000 0.062208
|
|
48 C 4 S 0.000000 -0.625811 0.046702 0.000000 -1.058410
|
|
49 C 4 X -0.552251 0.000000 0.000000 -0.381375 0.000000
|
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50 C 4 Y 0.000000 0.308804 -0.337279 0.000000 0.382014
|
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51 C 4 Z 0.000000 0.387170 -0.281962 0.000000 -0.106089
|
|
52 C 4 X 0.845111 0.000000 0.000000 0.829301 0.000000
|
|
53 C 4 Y 0.000000 -0.640093 0.409480 0.000000 -1.337344
|
|
54 C 4 Z 0.000000 -0.121245 -0.280873 0.000000 0.897782
|
|
55 C 4 XX 0.000000 0.081722 0.011118 0.000000 -0.012984
|
|
56 C 4 YY 0.000000 -0.082868 -0.156213 0.000000 0.138145
|
|
57 C 4 ZZ 0.000000 0.001146 0.145095 0.000000 -0.125161
|
|
58 C 4 XY 0.006540 0.000000 0.000000 0.016897 0.000000
|
|
59 C 4 XZ -0.057337 0.000000 0.000000 -0.074591 0.000000
|
|
60 C 4 YZ 0.000000 -0.102021 0.129874 0.000000 0.085913
|
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61 N 5 S 0.000000 0.038932 -0.033612 0.000000 -0.040285
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62 N 5 S 0.000000 0.032270 -0.132282 0.000000 -0.098213
|
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63 N 5 S 0.000000 0.106116 0.152521 0.000000 0.136494
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64 N 5 X -0.103867 0.000000 0.000000 0.061056 0.000000
|
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65 N 5 Y 0.000000 -0.199575 0.030359 0.000000 0.055580
|
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66 N 5 Z 0.000000 0.111542 0.168301 0.000000 -0.000150
|
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67 N 5 X -0.051944 0.000000 0.000000 0.053927 0.000000
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68 N 5 Y 0.000000 -0.109470 -0.105064 0.000000 -0.185701
|
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69 N 5 Z 0.000000 -0.035955 0.037078 0.000000 -0.033877
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70 N 5 XX 0.000000 -0.069884 -0.044200 0.000000 -0.015179
|
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71 N 5 YY 0.000000 0.022748 0.009690 0.000000 -0.034040
|
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72 N 5 ZZ 0.000000 0.047136 0.034510 0.000000 0.049219
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73 N 5 XY -0.007188 0.000000 0.000000 0.002791 0.000000
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74 N 5 XZ 0.033387 0.000000 0.000000 -0.027685 0.000000
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75 N 5 YZ 0.000000 -0.121604 -0.021347 0.000000 0.022046
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76 N 6 S 0.000000 0.038932 0.033612 0.000000 -0.040285
|
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77 N 6 S 0.000000 0.032270 0.132282 0.000000 -0.098213
|
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78 N 6 S 0.000000 0.106116 -0.152521 0.000000 0.136494
|
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79 N 6 X -0.103867 0.000000 0.000000 -0.061056 0.000000
|
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80 N 6 Y 0.000000 0.199575 0.030359 0.000000 -0.055580
|
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81 N 6 Z 0.000000 0.111542 -0.168301 0.000000 -0.000150
|
|
82 N 6 X -0.051944 0.000000 0.000000 -0.053927 0.000000
|
|
83 N 6 Y 0.000000 0.109470 -0.105064 0.000000 0.185701
|
|
84 N 6 Z 0.000000 -0.035955 -0.037078 0.000000 -0.033877
|
|
85 N 6 XX 0.000000 -0.069884 0.044200 0.000000 -0.015179
|
|
86 N 6 YY 0.000000 0.022748 -0.009690 0.000000 -0.034040
|
|
87 N 6 ZZ 0.000000 0.047136 -0.034510 0.000000 0.049219
|
|
88 N 6 XY 0.007188 0.000000 0.000000 0.002791 0.000000
|
|
89 N 6 XZ 0.033387 0.000000 0.000000 0.027685 0.000000
|
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90 N 6 YZ 0.000000 0.121604 -0.021347 0.000000 -0.022046
|
|
91 H 7 S 0.000000 -0.262384 0.219359 0.000000 0.242173
|
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92 H 7 S 0.000000 0.087441 -0.781076 0.000000 -1.011990
|
|
93 H 7 X -0.013407 0.000000 0.000000 0.002125 0.000000
|
|
94 H 7 Y 0.000000 -0.042875 0.126695 0.000000 0.127162
|
|
95 H 7 Z 0.000000 0.057925 0.015100 0.000000 0.007954
|
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96 H 8 S 0.000000 -0.262384 -0.219359 0.000000 0.242173
|
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97 H 8 S 0.000000 0.087441 0.781076 0.000000 -1.011990
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98 H 8 X -0.013407 0.000000 0.000000 -0.002125 0.000000
|
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99 H 8 Y 0.000000 0.042875 0.126695 0.000000 -0.127162
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100 H 8 Z 0.000000 0.057925 -0.015100 0.000000 0.007954
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101 H 9 S 0.000000 -0.063395 0.042063 0.000000 -0.105313
|
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102 H 9 S 0.000000 0.177218 -0.944910 0.000000 1.208260
|
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103 H 9 X -0.009181 0.000000 0.000000 0.005177 0.000000
|
|
104 H 9 Y 0.000000 0.002314 0.055523 0.000000 -0.062916
|
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105 H 9 Z 0.000000 0.021345 -0.048242 0.000000 0.125868
|
|
106 H 10 S 0.000000 -0.063395 -0.042063 0.000000 -0.105313
|
|
107 H 10 S 0.000000 0.177218 0.944910 0.000000 1.208260
|
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108 H 10 X -0.009181 0.000000 0.000000 -0.005177 0.000000
|
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109 H 10 Y 0.000000 -0.002314 0.055523 0.000000 0.062916
|
|
110 H 10 Z 0.000000 0.021345 0.048242 0.000000 0.125868
|
|
|
|
46 47 48 49 50
|
|
0.9164 0.9292 0.9551 0.9646 1.0273
|
|
A A A A A
|
|
1 C 1 S -0.156155 -0.038260 -0.062728 -0.221050 -0.106687
|
|
2 C 1 S -0.364600 -0.102068 -0.095311 -0.496579 -0.235622
|
|
3 C 1 S 0.766465 0.881273 -1.089448 1.731695 2.565798
|
|
4 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
5 C 1 Y 0.013232 -0.174685 -0.405944 -0.212352 0.005507
|
|
6 C 1 Z -0.146232 -0.319221 0.426467 0.265996 0.082423
|
|
7 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
8 C 1 Y -0.281699 -0.287090 1.463794 0.723450 -1.232283
|
|
9 C 1 Z 0.700423 0.820627 -2.317738 -0.601390 0.270872
|
|
10 C 1 XX -0.023817 -0.039336 0.096906 -0.014094 -0.027070
|
|
11 C 1 YY -0.080782 -0.056035 -0.112781 -0.031902 0.023293
|
|
12 C 1 ZZ 0.104599 0.095372 0.015875 0.045996 0.003777
|
|
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 0.011997 0.070436 0.003968 -0.078766 -0.049736
|
|
16 C 2 S -0.156155 0.038260 0.062728 -0.221050 0.106687
|
|
17 C 2 S -0.364600 0.102068 0.095311 -0.496579 0.235622
|
|
18 C 2 S 0.766465 -0.881273 1.089448 1.731695 -2.565798
|
|
19 C 2 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
20 C 2 Y -0.013232 -0.174685 -0.405944 0.212352 0.005507
|
|
21 C 2 Z -0.146232 0.319221 -0.426467 0.265996 -0.082423
|
|
22 C 2 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
23 C 2 Y 0.281699 -0.287090 1.463794 -0.723450 -1.232283
|
|
24 C 2 Z 0.700423 -0.820627 2.317738 -0.601390 -0.270872
|
|
25 C 2 XX -0.023817 0.039336 -0.096906 -0.014094 0.027070
|
|
26 C 2 YY -0.080782 0.056035 0.112781 -0.031902 -0.023293
|
|
27 C 2 ZZ 0.104599 -0.095372 -0.015875 0.045996 -0.003777
|
|
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 -0.011997 0.070436 0.003968 0.078766 -0.049736
|
|
31 C 3 S -0.105944 -0.094788 -0.083734 -0.207497 -0.269881
|
|
32 C 3 S -0.196079 -0.227627 -0.252580 -0.462897 -0.608081
|
|
33 C 3 S -1.014598 0.104507 1.263863 1.323472 0.339697
|
|
34 C 3 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
35 C 3 Y -0.074380 -0.316846 0.354338 -0.411441 -0.117688
|
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36 C 3 Z -0.194069 -0.367202 -0.183148 -0.019323 -0.223580
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51 52 53 54 55
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1.0358 1.0783 1.0874 1.1110 1.1738
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33 C 3 S 0.000000 -4.717449 0.000000 3.394537 0.000000
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34 C 3 X 0.087530 0.000000 0.130606 0.000000 -0.086132
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35 C 3 Y 0.000000 0.129020 0.000000 -0.087097 0.000000
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36 C 3 Z 0.000000 -0.290570 0.000000 0.109282 0.000000
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37 C 3 X -0.358817 0.000000 -0.295341 0.000000 0.552591
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38 C 3 Y 0.000000 1.143519 0.000000 0.097374 0.000000
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39 C 3 Z 0.000000 1.539810 0.000000 -0.673212 0.000000
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40 C 3 XX 0.000000 0.077485 0.000000 -0.000516 0.000000
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42 C 3 ZZ 0.000000 -0.069090 0.000000 0.124380 0.000000
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43 C 3 XY -0.202081 0.000000 0.251074 0.000000 -0.081696
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44 C 3 XZ -0.081675 0.000000 -0.049151 0.000000 0.006264
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45 C 3 YZ 0.000000 0.022954 0.000000 0.092605 0.000000
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46 C 4 S 0.000000 -0.279155 0.000000 -0.381105 0.000000
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47 C 4 S 0.000000 -0.608560 0.000000 -0.827030 0.000000
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48 C 4 S 0.000000 4.717449 0.000000 3.394537 0.000000
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49 C 4 X 0.087530 0.000000 0.130606 0.000000 0.086132
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57 C 4 ZZ 0.000000 0.069090 0.000000 0.124380 0.000000
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61 N 5 S 0.000000 -0.014206 0.000000 0.006250 0.000000
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62 N 5 S 0.000000 0.045096 0.000000 0.017466 0.000000
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63 N 5 S 0.000000 0.814736 0.000000 -0.527608 0.000000
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64 N 5 X -0.525143 0.000000 -0.461947 0.000000 0.706343
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66 N 5 Z 0.000000 0.191534 0.000000 0.125628 0.000000
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67 N 5 X 0.535726 0.000000 0.566604 0.000000 -1.296997
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69 N 5 Z 0.000000 -1.146460 0.000000 0.021891 0.000000
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80 N 6 Y 0.000000 -0.063877 0.000000 -0.187847 0.000000
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81 N 6 Z 0.000000 -0.191534 0.000000 0.125628 0.000000
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82 N 6 X 0.535726 0.000000 0.566604 0.000000 1.296997
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83 N 6 Y 0.000000 -0.011300 0.000000 0.507500 0.000000
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84 N 6 Z 0.000000 1.146460 0.000000 0.021891 0.000000
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85 N 6 XX 0.000000 0.011631 0.000000 0.095243 0.000000
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93 H 7 X -0.109597 0.000000 0.077059 0.000000 0.041107
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94 H 7 Y 0.000000 -0.130947 0.000000 0.088321 0.000000
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110 H 10 Z 0.000000 0.003198 0.000000 0.069663 0.000000
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56 57 58 59 60
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1.1769 1.2057 1.2128 1.2457 1.2779
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2 C 1 S 0.000000 -0.075612 -0.260987 0.000000 -0.783758
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3 C 1 S 0.000000 1.910900 2.983498 0.000000 1.950754
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4 C 1 X 0.058688 0.000000 0.000000 0.141076 0.000000
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5 C 1 Y 0.000000 -0.176988 0.031563 0.000000 0.022882
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6 C 1 Z 0.000000 0.139734 0.168897 0.000000 -0.110483
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7 C 1 X -0.028313 0.000000 0.000000 -0.176533 0.000000
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8 C 1 Y 0.000000 1.667981 -2.134889 0.000000 1.495976
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19 C 2 X 0.058688 0.000000 0.000000 -0.141076 0.000000
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20 C 2 Y 0.000000 0.176988 0.031563 0.000000 0.022882
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21 C 2 Z 0.000000 0.139734 -0.168897 0.000000 0.110483
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22 C 2 X -0.028313 0.000000 0.000000 0.176533 0.000000
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24 C 2 Z 0.000000 -0.687550 1.163668 0.000000 0.790150
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28 C 2 XY -0.401825 0.000000 0.000000 0.069291 0.000000
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31 C 3 S 0.000000 0.162926 0.118617 0.000000 0.245934
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32 C 3 S 0.000000 0.339939 0.288829 0.000000 0.547625
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33 C 3 S 0.000000 -1.247455 -0.245492 0.000000 -1.707534
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34 C 3 X -0.095309 0.000000 0.000000 0.141018 0.000000
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35 C 3 Y 0.000000 0.068822 -0.287114 0.000000 -0.056381
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36 C 3 Z 0.000000 -0.006753 0.094617 0.000000 -0.221469
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37 C 3 X 0.001429 0.000000 0.000000 -0.152539 0.000000
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38 C 3 Y 0.000000 -1.047239 2.246811 0.000000 -0.831499
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39 C 3 Z 0.000000 1.185944 -1.181881 0.000000 1.272630
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40 C 3 XX 0.000000 -0.031945 0.019995 0.000000 -0.004131
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41 C 3 YY 0.000000 0.038503 0.030172 0.000000 0.072285
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42 C 3 ZZ 0.000000 -0.006557 -0.050167 0.000000 -0.068154
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54 C 4 Z 0.000000 1.185944 1.181881 0.000000 -1.272630
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55 C 4 XX 0.000000 -0.031945 -0.019995 0.000000 0.004131
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56 C 4 YY 0.000000 0.038503 -0.030172 0.000000 -0.072285
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57 C 4 ZZ 0.000000 -0.006557 0.050167 0.000000 0.068154
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58 C 4 XY 0.011722 0.000000 0.000000 0.365568 0.000000
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59 C 4 XZ -0.333445 0.000000 0.000000 -0.144410 0.000000
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60 C 4 YZ 0.000000 -0.079677 0.044134 0.000000 -0.043539
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61 N 5 S 0.000000 -0.041176 0.033669 0.000000 0.031721
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62 N 5 S 0.000000 -0.093251 0.089917 0.000000 0.061202
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63 N 5 S 0.000000 -0.621507 0.326743 0.000000 -0.389963
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64 N 5 X 0.075161 0.000000 0.000000 0.110057 0.000000
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65 N 5 Y 0.000000 0.232911 -0.454330 0.000000 0.149796
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66 N 5 Z 0.000000 0.337989 0.052687 0.000000 0.230547
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67 N 5 X 0.027331 0.000000 0.000000 -0.115917 0.000000
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68 N 5 Y 0.000000 -0.453543 1.208732 0.000000 -0.194892
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69 N 5 Z 0.000000 -0.291892 -0.535687 0.000000 -0.366538
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70 N 5 XX 0.000000 0.080237 -0.021268 0.000000 -0.018268
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71 N 5 YY 0.000000 -0.067862 -0.078389 0.000000 0.010768
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72 N 5 ZZ 0.000000 -0.012375 0.099657 0.000000 0.007500
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73 N 5 XY -0.088257 0.000000 0.000000 0.034613 0.000000
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74 N 5 XZ 0.046371 0.000000 0.000000 0.015956 0.000000
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75 N 5 YZ 0.000000 -0.069104 -0.021452 0.000000 0.004484
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76 N 6 S 0.000000 -0.041176 -0.033669 0.000000 -0.031721
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77 N 6 S 0.000000 -0.093251 -0.089917 0.000000 -0.061202
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78 N 6 S 0.000000 -0.621507 -0.326743 0.000000 0.389963
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79 N 6 X 0.075161 0.000000 0.000000 -0.110057 0.000000
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80 N 6 Y 0.000000 -0.232911 -0.454330 0.000000 0.149796
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81 N 6 Z 0.000000 0.337989 -0.052687 0.000000 -0.230547
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82 N 6 X 0.027331 0.000000 0.000000 0.115917 0.000000
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83 N 6 Y 0.000000 0.453543 1.208732 0.000000 -0.194892
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84 N 6 Z 0.000000 -0.291892 0.535687 0.000000 0.366538
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85 N 6 XX 0.000000 0.080237 0.021268 0.000000 0.018268
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86 N 6 YY 0.000000 -0.067862 0.078389 0.000000 -0.010768
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87 N 6 ZZ 0.000000 -0.012375 -0.099657 0.000000 -0.007500
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88 N 6 XY 0.088257 0.000000 0.000000 0.034613 0.000000
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89 N 6 XZ 0.046371 0.000000 0.000000 -0.015956 0.000000
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90 N 6 YZ 0.000000 0.069104 -0.021452 0.000000 0.004484
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91 H 7 S 0.000000 0.387631 -0.651790 0.000000 0.428251
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92 H 7 S 0.000000 0.510598 -0.698928 0.000000 0.465840
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93 H 7 X -0.068321 0.000000 0.000000 0.247247 0.000000
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94 H 7 Y 0.000000 -0.009697 -0.036461 0.000000 0.010950
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95 H 7 Z 0.000000 0.035631 0.071748 0.000000 0.048448
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96 H 8 S 0.000000 0.387631 0.651790 0.000000 -0.428251
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97 H 8 S 0.000000 0.510598 0.698928 0.000000 -0.465840
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98 H 8 X -0.068321 0.000000 0.000000 -0.247247 0.000000
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99 H 8 Y 0.000000 0.009697 -0.036461 0.000000 0.010950
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100 H 8 Z 0.000000 0.035631 -0.071748 0.000000 -0.048448
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101 H 9 S 0.000000 -0.610031 -0.303216 0.000000 -0.664868
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102 H 9 S 0.000000 -0.684094 -0.273199 0.000000 -0.777366
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103 H 9 X 0.065598 0.000000 0.000000 0.181684 0.000000
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104 H 9 Y 0.000000 0.055422 -0.031419 0.000000 -0.013708
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105 H 9 Z 0.000000 0.023817 -0.053180 0.000000 0.027711
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106 H 10 S 0.000000 -0.610031 0.303216 0.000000 0.664868
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107 H 10 S 0.000000 -0.684094 0.273199 0.000000 0.777366
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108 H 10 X 0.065598 0.000000 0.000000 -0.181684 0.000000
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109 H 10 Y 0.000000 -0.055422 -0.031419 0.000000 -0.013708
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110 H 10 Z 0.000000 0.023817 0.053180 0.000000 -0.027711
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|
|
|
61 62 63 64 65
|
|
1.2847 1.3471 1.4079 1.4247 1.4922
|
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A A A A A
|
|
1 C 1 S -0.142491 0.000000 -0.435150 0.000000 -0.366567
|
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2 C 1 S -0.318197 0.000000 -0.882471 0.000000 -0.679809
|
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3 C 1 S 1.683463 0.000000 5.454119 0.000000 7.500230
|
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4 C 1 X 0.000000 0.112557 0.000000 0.122373 0.000000
|
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5 C 1 Y -0.010788 0.000000 0.060036 0.000000 -0.205176
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6 C 1 Z -0.009765 0.000000 -0.139649 0.000000 -0.057744
|
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7 C 1 X 0.000000 -0.217992 0.000000 -0.277064 0.000000
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8 C 1 Y -0.090842 0.000000 -3.180023 0.000000 -1.415899
|
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9 C 1 Z 1.239271 0.000000 3.119069 0.000000 4.404776
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10 C 1 XX 0.173965 0.000000 -0.046780 0.000000 -0.081634
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11 C 1 YY -0.135793 0.000000 0.093918 0.000000 0.028029
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12 C 1 ZZ -0.038172 0.000000 -0.047139 0.000000 0.053605
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13 C 1 XY 0.000000 0.166274 0.000000 -0.146607 0.000000
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14 C 1 XZ 0.000000 -0.178225 0.000000 -0.202983 0.000000
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15 C 1 YZ 0.074995 0.000000 -0.132188 0.000000 -0.110023
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16 C 2 S -0.142491 0.000000 0.435150 0.000000 0.366567
|
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17 C 2 S -0.318197 0.000000 0.882471 0.000000 0.679809
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18 C 2 S 1.683463 0.000000 -5.454119 0.000000 -7.500230
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19 C 2 X 0.000000 0.112557 0.000000 -0.122373 0.000000
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20 C 2 Y 0.010788 0.000000 0.060036 0.000000 -0.205176
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21 C 2 Z -0.009765 0.000000 0.139649 0.000000 0.057744
|
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22 C 2 X 0.000000 -0.217992 0.000000 0.277064 0.000000
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23 C 2 Y 0.090842 0.000000 -3.180023 0.000000 -1.415899
|
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24 C 2 Z 1.239271 0.000000 -3.119069 0.000000 -4.404776
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25 C 2 XX 0.173965 0.000000 0.046780 0.000000 0.081634
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26 C 2 YY -0.135793 0.000000 -0.093918 0.000000 -0.028029
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27 C 2 ZZ -0.038172 0.000000 0.047139 0.000000 -0.053605
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28 C 2 XY 0.000000 -0.166274 0.000000 -0.146607 0.000000
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29 C 2 XZ 0.000000 -0.178225 0.000000 0.202983 0.000000
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30 C 2 YZ -0.074995 0.000000 -0.132188 0.000000 -0.110023
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31 C 3 S 0.180373 0.000000 -0.067413 0.000000 0.328300
|
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32 C 3 S 0.337077 0.000000 -0.167465 0.000000 0.649947
|
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33 C 3 S -1.131574 0.000000 -3.751301 0.000000 -3.578230
|
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34 C 3 X 0.000000 -0.042596 0.000000 -0.000726 0.000000
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35 C 3 Y -0.085096 0.000000 0.151521 0.000000 -0.094102
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36 C 3 Z -0.149201 0.000000 -0.025548 0.000000 0.222201
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37 C 3 X 0.000000 0.294744 0.000000 0.444491 0.000000
|
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38 C 3 Y 1.158927 0.000000 0.831838 0.000000 2.810119
|
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39 C 3 Z 1.551120 0.000000 -1.428801 0.000000 2.636857
|
|
40 C 3 XX 0.133390 0.000000 0.190505 0.000000 -0.013422
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41 C 3 YY -0.289884 0.000000 0.041519 0.000000 -0.108718
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42 C 3 ZZ 0.156494 0.000000 -0.232024 0.000000 0.122140
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43 C 3 XY 0.000000 -0.350475 0.000000 -0.329057 0.000000
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44 C 3 XZ 0.000000 0.216462 0.000000 0.450203 0.000000
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45 C 3 YZ -0.166640 0.000000 -0.031439 0.000000 -0.289366
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46 C 4 S 0.180373 0.000000 0.067413 0.000000 -0.328300
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47 C 4 S 0.337077 0.000000 0.167465 0.000000 -0.649947
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48 C 4 S -1.131574 0.000000 3.751301 0.000000 3.578230
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49 C 4 X 0.000000 -0.042596 0.000000 0.000726 0.000000
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50 C 4 Y 0.085096 0.000000 0.151521 0.000000 -0.094102
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51 C 4 Z -0.149201 0.000000 0.025548 0.000000 -0.222201
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52 C 4 X 0.000000 0.294744 0.000000 -0.444491 0.000000
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53 C 4 Y -1.158927 0.000000 0.831838 0.000000 2.810119
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54 C 4 Z 1.551120 0.000000 1.428801 0.000000 -2.636857
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55 C 4 XX 0.133390 0.000000 -0.190505 0.000000 0.013422
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56 C 4 YY -0.289884 0.000000 -0.041519 0.000000 0.108718
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57 C 4 ZZ 0.156494 0.000000 0.232024 0.000000 -0.122140
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58 C 4 XY 0.000000 0.350475 0.000000 -0.329057 0.000000
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59 C 4 XZ 0.000000 0.216462 0.000000 -0.450203 0.000000
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60 C 4 YZ 0.166640 0.000000 -0.031439 0.000000 -0.289366
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61 N 5 S 0.155190 0.000000 0.120173 0.000000 0.120398
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62 N 5 S 0.378554 0.000000 0.273386 0.000000 0.278623
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63 N 5 S -1.086085 0.000000 -0.906168 0.000000 0.935374
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64 N 5 X 0.000000 -0.056260 0.000000 -0.038058 0.000000
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65 N 5 Y 0.393025 0.000000 -0.277432 0.000000 0.297996
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66 N 5 Z -0.059838 0.000000 0.072064 0.000000 -0.104159
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67 N 5 X 0.000000 -0.138469 0.000000 -0.541490 0.000000
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68 N 5 Y -1.079859 0.000000 3.182074 0.000000 -2.448142
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69 N 5 Z 0.063631 0.000000 -1.230247 0.000000 0.774422
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70 N 5 XX 0.083555 0.000000 0.024694 0.000000 -0.122937
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71 N 5 YY -0.062767 0.000000 -0.091637 0.000000 0.064326
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72 N 5 ZZ -0.020788 0.000000 0.066943 0.000000 0.058611
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73 N 5 XY 0.000000 0.070571 0.000000 0.006527 0.000000
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74 N 5 XZ 0.000000 -0.150359 0.000000 -0.137001 0.000000
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75 N 5 YZ -0.079708 0.000000 0.018530 0.000000 -0.008814
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76 N 6 S 0.155190 0.000000 -0.120173 0.000000 -0.120398
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77 N 6 S 0.378554 0.000000 -0.273386 0.000000 -0.278623
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78 N 6 S -1.086085 0.000000 0.906168 0.000000 -0.935374
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79 N 6 X 0.000000 -0.056260 0.000000 0.038058 0.000000
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80 N 6 Y -0.393025 0.000000 -0.277432 0.000000 0.297996
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81 N 6 Z -0.059838 0.000000 -0.072064 0.000000 0.104159
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82 N 6 X 0.000000 -0.138469 0.000000 0.541490 0.000000
|
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83 N 6 Y 1.079859 0.000000 3.182074 0.000000 -2.448142
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84 N 6 Z 0.063631 0.000000 1.230247 0.000000 -0.774422
|
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85 N 6 XX 0.083555 0.000000 -0.024694 0.000000 0.122937
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86 N 6 YY -0.062767 0.000000 0.091637 0.000000 -0.064326
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87 N 6 ZZ -0.020788 0.000000 -0.066943 0.000000 -0.058611
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88 N 6 XY 0.000000 -0.070571 0.000000 0.006527 0.000000
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89 N 6 XZ 0.000000 -0.150359 0.000000 0.137001 0.000000
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90 N 6 YZ 0.079708 0.000000 0.018530 0.000000 -0.008814
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91 H 7 S 0.000688 0.000000 0.206331 0.000000 -0.335331
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92 H 7 S -0.357708 0.000000 0.127422 0.000000 -0.795278
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93 H 7 X 0.000000 -0.245349 0.000000 -0.132173 0.000000
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94 H 7 Y -0.035935 0.000000 -0.024571 0.000000 -0.093704
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95 H 7 Z -0.023134 0.000000 0.058354 0.000000 0.047515
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96 H 8 S 0.000688 0.000000 -0.206331 0.000000 0.335331
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97 H 8 S -0.357708 0.000000 -0.127422 0.000000 0.795278
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98 H 8 X 0.000000 -0.245349 0.000000 0.132173 0.000000
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99 H 8 Y 0.035935 0.000000 -0.024571 0.000000 -0.093704
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100 H 8 Z -0.023134 0.000000 -0.058354 0.000000 -0.047515
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101 H 9 S 0.388090 0.000000 0.526037 0.000000 0.334492
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102 H 9 S 0.311903 0.000000 1.031672 0.000000 1.020833
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103 H 9 X 0.000000 0.229759 0.000000 0.175949 0.000000
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104 H 9 Y 0.042410 0.000000 0.108090 0.000000 0.137104
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105 H 9 Z -0.092265 0.000000 -0.097167 0.000000 -0.143591
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106 H 10 S 0.388090 0.000000 -0.526037 0.000000 -0.334492
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107 H 10 S 0.311903 0.000000 -1.031672 0.000000 -1.020833
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108 H 10 X 0.000000 0.229759 0.000000 -0.175949 0.000000
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109 H 10 Y -0.042410 0.000000 0.108090 0.000000 0.137104
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110 H 10 Z -0.092265 0.000000 0.097167 0.000000 0.143591
|
|
|
|
66 67 68 69 70
|
|
1.5550 1.6505 1.7002 1.7316 1.7357
|
|
A A A A A
|
|
1 C 1 S -0.248369 0.060733 0.000000 0.000000 0.049491
|
|
2 C 1 S -0.475821 0.150829 0.000000 0.000000 0.101436
|
|
3 C 1 S 1.802233 0.477229 0.000000 0.000000 0.076579
|
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4 C 1 X 0.000000 0.000000 0.110371 0.181741 0.000000
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5 C 1 Y 0.170765 0.022553 0.000000 0.000000 0.195672
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6 C 1 Z -0.081115 0.063203 0.000000 0.000000 0.133501
|
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7 C 1 X 0.000000 0.000000 0.194568 0.945508 0.000000
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8 C 1 Y -0.298931 -0.326342 0.000000 0.000000 -0.440673
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9 C 1 Z 1.040901 0.783279 0.000000 0.000000 -0.163023
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10 C 1 XX -0.299860 0.149896 0.000000 0.000000 0.111370
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11 C 1 YY 0.004870 -0.274211 0.000000 0.000000 0.177983
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12 C 1 ZZ 0.294990 0.124315 0.000000 0.000000 -0.289353
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13 C 1 XY 0.000000 0.000000 0.230806 -0.367828 0.000000
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14 C 1 XZ 0.000000 0.000000 0.334016 0.192214 0.000000
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15 C 1 YZ -0.173783 -0.029850 0.000000 0.000000 -0.212534
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16 C 2 S -0.248369 0.060733 0.000000 0.000000 0.049491
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17 C 2 S -0.475821 0.150829 0.000000 0.000000 0.101436
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18 C 2 S 1.802233 0.477229 0.000000 0.000000 0.076579
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19 C 2 X 0.000000 0.000000 0.110371 -0.181741 0.000000
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20 C 2 Y -0.170765 -0.022553 0.000000 0.000000 -0.195672
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21 C 2 Z -0.081115 0.063203 0.000000 0.000000 0.133501
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22 C 2 X 0.000000 0.000000 0.194568 -0.945508 0.000000
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23 C 2 Y 0.298931 0.326342 0.000000 0.000000 0.440673
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24 C 2 Z 1.040901 0.783279 0.000000 0.000000 -0.163023
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25 C 2 XX -0.299860 0.149896 0.000000 0.000000 0.111370
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26 C 2 YY 0.004870 -0.274211 0.000000 0.000000 0.177983
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27 C 2 ZZ 0.294990 0.124315 0.000000 0.000000 -0.289353
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28 C 2 XY 0.000000 0.000000 -0.230806 -0.367828 0.000000
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29 C 2 XZ 0.000000 0.000000 0.334016 -0.192214 0.000000
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30 C 2 YZ 0.173783 0.029850 0.000000 0.000000 0.212534
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31 C 3 S 0.010742 0.149008 0.000000 0.000000 0.169661
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32 C 3 S 0.034626 0.276660 0.000000 0.000000 0.389057
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33 C 3 S -0.788817 -2.476650 0.000000 0.000000 -0.147305
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34 C 3 X 0.000000 0.000000 -0.112120 -0.024895 0.000000
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35 C 3 Y 0.023051 -0.001118 0.000000 0.000000 -0.150130
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36 C 3 Z -0.003178 -0.062807 0.000000 0.000000 -0.127931
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37 C 3 X 0.000000 0.000000 -0.209592 -0.521215 0.000000
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38 C 3 Y 1.972363 1.572505 0.000000 0.000000 0.290229
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39 C 3 Z 0.976489 -0.694377 0.000000 0.000000 0.579419
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40 C 3 XX -0.332114 0.263245 0.000000 0.000000 0.047487
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41 C 3 YY 0.290341 -0.057274 0.000000 0.000000 0.057558
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42 C 3 ZZ 0.041773 -0.205971 0.000000 0.000000 -0.105045
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43 C 3 XY 0.000000 0.000000 0.207878 0.109161 0.000000
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44 C 3 XZ 0.000000 0.000000 0.294199 0.364079 0.000000
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45 C 3 YZ -0.104884 0.227074 0.000000 0.000000 -0.299668
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46 C 4 S 0.010742 0.149008 0.000000 0.000000 0.169661
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47 C 4 S 0.034626 0.276660 0.000000 0.000000 0.389057
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48 C 4 S -0.788817 -2.476650 0.000000 0.000000 -0.147305
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49 C 4 X 0.000000 0.000000 -0.112120 0.024895 0.000000
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50 C 4 Y -0.023051 0.001118 0.000000 0.000000 0.150130
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51 C 4 Z -0.003178 -0.062807 0.000000 0.000000 -0.127931
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52 C 4 X 0.000000 0.000000 -0.209592 0.521215 0.000000
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53 C 4 Y -1.972363 -1.572505 0.000000 0.000000 -0.290229
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54 C 4 Z 0.976489 -0.694377 0.000000 0.000000 0.579419
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55 C 4 XX -0.332114 0.263245 0.000000 0.000000 0.047487
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56 C 4 YY 0.290341 -0.057274 0.000000 0.000000 0.057558
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57 C 4 ZZ 0.041773 -0.205971 0.000000 0.000000 -0.105045
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58 C 4 XY 0.000000 0.000000 -0.207878 0.109161 0.000000
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59 C 4 XZ 0.000000 0.000000 0.294199 -0.364079 0.000000
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60 C 4 YZ 0.104884 -0.227074 0.000000 0.000000 0.299668
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61 N 5 S -0.109645 -0.469572 0.000000 0.000000 -0.044386
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62 N 5 S -0.220694 -0.972526 0.000000 0.000000 -0.116103
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63 N 5 S 0.130216 2.779740 0.000000 0.000000 -0.100466
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64 N 5 X 0.000000 0.000000 0.048191 -0.103314 0.000000
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65 N 5 Y 0.249375 0.059867 0.000000 0.000000 -0.128146
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66 N 5 Z 0.062719 -0.098061 0.000000 0.000000 0.216971
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67 N 5 X 0.000000 0.000000 0.092349 0.162518 0.000000
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68 N 5 Y -0.748341 0.241249 0.000000 0.000000 0.031408
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69 N 5 Z -0.252308 -0.879775 0.000000 0.000000 -0.144726
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70 N 5 XX -0.030725 0.245510 0.000000 0.000000 0.037764
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71 N 5 YY -0.045345 -0.164914 0.000000 0.000000 -0.065097
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72 N 5 ZZ 0.076070 -0.080596 0.000000 0.000000 0.027333
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73 N 5 XY 0.000000 0.000000 0.457982 0.042763 0.000000
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74 N 5 XZ 0.000000 0.000000 0.139621 -0.022080 0.000000
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75 N 5 YZ 0.016441 -0.041470 0.000000 0.000000 -0.014619
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76 N 6 S -0.109645 -0.469572 0.000000 0.000000 -0.044386
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77 N 6 S -0.220694 -0.972526 0.000000 0.000000 -0.116103
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78 N 6 S 0.130216 2.779740 0.000000 0.000000 -0.100466
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79 N 6 X 0.000000 0.000000 0.048191 0.103314 0.000000
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80 N 6 Y -0.249375 -0.059867 0.000000 0.000000 0.128146
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81 N 6 Z 0.062719 -0.098061 0.000000 0.000000 0.216971
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82 N 6 X 0.000000 0.000000 0.092349 -0.162518 0.000000
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83 N 6 Y 0.748341 -0.241249 0.000000 0.000000 -0.031408
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84 N 6 Z -0.252308 -0.879775 0.000000 0.000000 -0.144726
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85 N 6 XX -0.030725 0.245510 0.000000 0.000000 0.037764
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92 H 7 S -0.649634 -0.328977 0.000000 0.000000 -0.044689
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94 H 7 Y -0.132946 -0.062712 0.000000 0.000000 0.022597
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96 H 8 S -0.783858 -0.090184 0.000000 0.000000 -0.081530
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97 H 8 S -0.649634 -0.328977 0.000000 0.000000 -0.044689
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98 H 8 X 0.000000 0.000000 -0.075565 -0.248503 0.000000
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99 H 8 Y 0.132946 0.062712 0.000000 0.000000 -0.022597
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101 H 9 S -0.239723 0.098004 0.000000 0.000000 0.000912
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102 H 9 S 0.344181 0.285087 0.000000 0.000000 0.055767
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103 H 9 X 0.000000 0.000000 -0.099202 -0.475150 0.000000
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104 H 9 Y -0.022686 -0.084442 0.000000 0.000000 0.220181
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105 H 9 Z 0.029815 -0.061700 0.000000 0.000000 0.160787
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106 H 10 S -0.239723 0.098004 0.000000 0.000000 0.000912
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107 H 10 S 0.344181 0.285087 0.000000 0.000000 0.055767
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108 H 10 X 0.000000 0.000000 -0.099202 0.475150 0.000000
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71 72 73 74 75
|
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1.8225 1.8383 1.8532 1.8783 1.9120
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A A A A A
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2 C 1 S 0.175606 0.052992 0.000000 -0.470193 0.183779
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3 C 1 S 2.184970 1.658450 0.000000 -0.258442 1.785103
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4 C 1 X 0.000000 0.000000 0.005547 0.000000 0.000000
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5 C 1 Y 0.031694 -0.066647 0.000000 0.248367 -0.163405
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6 C 1 Z 0.219095 0.038805 0.000000 -0.068907 -0.014791
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7 C 1 X 0.000000 0.000000 0.111743 0.000000 0.000000
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8 C 1 Y -0.539396 1.223469 0.000000 -1.097814 -1.313682
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9 C 1 Z 0.250827 0.397098 0.000000 0.675534 -0.092503
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10 C 1 XX -0.032052 -0.078594 0.000000 -0.205028 0.190244
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11 C 1 YY 0.113577 -0.142799 0.000000 0.263369 -0.001857
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12 C 1 ZZ -0.081525 0.221393 0.000000 -0.058341 -0.188387
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17 C 2 S -0.175606 0.052992 0.000000 -0.470193 -0.183779
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18 C 2 S -2.184970 1.658450 0.000000 -0.258442 -1.785103
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19 C 2 X 0.000000 0.000000 0.005547 0.000000 0.000000
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20 C 2 Y 0.031694 0.066647 0.000000 -0.248367 -0.163405
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21 C 2 Z -0.219095 0.038805 0.000000 -0.068907 0.014791
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22 C 2 X 0.000000 0.000000 0.111743 0.000000 0.000000
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23 C 2 Y -0.539396 -1.223469 0.000000 1.097814 -1.313682
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24 C 2 Z -0.250827 0.397098 0.000000 0.675534 0.092503
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25 C 2 XX 0.032052 -0.078594 0.000000 -0.205028 -0.190244
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26 C 2 YY -0.113577 -0.142799 0.000000 0.263369 0.001857
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27 C 2 ZZ 0.081525 0.221393 0.000000 -0.058341 0.188387
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28 C 2 XY 0.000000 0.000000 -0.076796 0.000000 0.000000
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30 C 2 YZ -0.095836 -0.081474 0.000000 -0.352695 0.069369
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31 C 3 S 0.032494 -0.054798 0.000000 -0.100583 0.330214
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32 C 3 S 0.078238 -0.135973 0.000000 -0.193330 0.674652
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33 C 3 S -0.441099 -0.597363 0.000000 -0.504086 -1.601014
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34 C 3 X 0.000000 0.000000 -0.168978 0.000000 0.000000
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35 C 3 Y -0.046532 0.046202 0.000000 -0.002854 -0.077604
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36 C 3 Z 0.133404 0.224338 0.000000 0.208105 -0.187944
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37 C 3 X 0.000000 0.000000 -0.330401 0.000000 0.000000
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38 C 3 Y 0.403955 -0.603970 0.000000 0.893838 1.345787
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39 C 3 Z 1.246398 1.553112 0.000000 -0.816094 -0.492862
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40 C 3 XX -0.111653 -0.170847 0.000000 -0.202423 0.429910
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41 C 3 YY 0.197963 -0.007593 0.000000 -0.081448 -0.414762
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42 C 3 ZZ -0.086310 0.178441 0.000000 0.283871 -0.015148
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43 C 3 XY 0.000000 0.000000 -0.155605 0.000000 0.000000
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44 C 3 XZ 0.000000 0.000000 0.270945 0.000000 0.000000
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45 C 3 YZ -0.343349 -0.206710 0.000000 0.023636 0.061561
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46 C 4 S -0.032494 -0.054798 0.000000 -0.100583 -0.330214
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47 C 4 S -0.078238 -0.135973 0.000000 -0.193330 -0.674652
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48 C 4 S 0.441099 -0.597363 0.000000 -0.504086 1.601014
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49 C 4 X 0.000000 0.000000 -0.168978 0.000000 0.000000
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50 C 4 Y -0.046532 -0.046202 0.000000 0.002854 -0.077604
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51 C 4 Z -0.133404 0.224338 0.000000 0.208105 0.187944
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52 C 4 X 0.000000 0.000000 -0.330401 0.000000 0.000000
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53 C 4 Y 0.403955 0.603970 0.000000 -0.893838 1.345787
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54 C 4 Z -1.246398 1.553112 0.000000 -0.816094 0.492862
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55 C 4 XX 0.111653 -0.170847 0.000000 -0.202423 -0.429910
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56 C 4 YY -0.197963 -0.007593 0.000000 -0.081448 0.414762
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57 C 4 ZZ 0.086310 0.178441 0.000000 0.283871 0.015148
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58 C 4 XY 0.000000 0.000000 0.155605 0.000000 0.000000
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59 C 4 XZ 0.000000 0.000000 0.270945 0.000000 0.000000
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60 C 4 YZ -0.343349 0.206710 0.000000 -0.023636 0.061561
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61 N 5 S 0.005016 0.097196 0.000000 -0.317204 -0.211282
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62 N 5 S -0.037779 0.161682 0.000000 -0.696014 -0.419617
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63 N 5 S -0.767966 -1.324843 0.000000 1.449554 2.014083
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64 N 5 X 0.000000 0.000000 -0.119797 0.000000 0.000000
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65 N 5 Y -0.020970 -0.126393 0.000000 -0.105197 -0.135008
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66 N 5 Z 0.317307 0.132108 0.000000 0.139318 -0.114368
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67 N 5 X 0.000000 0.000000 0.109848 0.000000 0.000000
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68 N 5 Y -0.077423 -0.126818 0.000000 0.223340 0.014277
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69 N 5 Z -0.201051 0.242956 0.000000 -0.405048 -0.484373
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70 N 5 XX 0.010358 0.027588 0.000000 0.061833 0.073183
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71 N 5 YY -0.021815 0.099621 0.000000 0.000126 -0.019417
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72 N 5 ZZ 0.011457 -0.127209 0.000000 -0.061959 -0.053766
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73 N 5 XY 0.000000 0.000000 -0.090768 0.000000 0.000000
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74 N 5 XZ 0.000000 0.000000 -0.169888 0.000000 0.000000
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75 N 5 YZ 0.021532 -0.191035 0.000000 -0.044157 -0.074955
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76 N 6 S -0.005016 0.097196 0.000000 -0.317204 0.211282
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77 N 6 S 0.037779 0.161682 0.000000 -0.696014 0.419617
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78 N 6 S 0.767966 -1.324843 0.000000 1.449554 -2.014083
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79 N 6 X 0.000000 0.000000 -0.119797 0.000000 0.000000
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80 N 6 Y -0.020970 0.126393 0.000000 0.105197 -0.135008
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81 N 6 Z -0.317307 0.132108 0.000000 0.139318 0.114368
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82 N 6 X 0.000000 0.000000 0.109848 0.000000 0.000000
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83 N 6 Y -0.077423 0.126818 0.000000 -0.223340 0.014277
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84 N 6 Z 0.201051 0.242956 0.000000 -0.405048 0.484373
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85 N 6 XX -0.010358 0.027588 0.000000 0.061833 -0.073183
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86 N 6 YY 0.021815 0.099621 0.000000 0.000126 0.019417
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87 N 6 ZZ -0.011457 -0.127209 0.000000 -0.061959 0.053766
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88 N 6 XY 0.000000 0.000000 0.090768 0.000000 0.000000
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89 N 6 XZ 0.000000 0.000000 -0.169888 0.000000 0.000000
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90 N 6 YZ 0.021532 0.191035 0.000000 0.044157 -0.074955
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91 H 7 S -0.193179 0.234559 0.000000 -0.062125 0.160300
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92 H 7 S -0.081164 0.087556 0.000000 -0.301121 -0.397644
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93 H 7 X 0.000000 0.000000 0.577751 0.000000 0.000000
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94 H 7 Y -0.037537 0.039666 0.000000 0.059184 0.208988
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95 H 7 Z -0.576344 -0.471984 0.000000 -0.021113 -0.075666
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96 H 8 S 0.193179 0.234559 0.000000 -0.062125 -0.160300
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97 H 8 S 0.081164 0.087556 0.000000 -0.301121 0.397644
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100 H 8 Z 0.576344 -0.471984 0.000000 -0.021113 0.075666
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101 H 9 S -0.141703 -0.274592 0.000000 0.495759 0.090586
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102 H 9 S 0.129848 -0.073269 0.000000 0.249813 0.045987
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103 H 9 X 0.000000 0.000000 0.339112 0.000000 0.000000
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104 H 9 Y 0.142679 -0.314152 0.000000 0.259509 0.390650
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105 H 9 Z 0.047249 -0.220803 0.000000 -0.089926 0.094730
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106 H 10 S 0.141703 -0.274592 0.000000 0.495759 -0.090586
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107 H 10 S -0.129848 -0.073269 0.000000 0.249813 -0.045987
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108 H 10 X 0.000000 0.000000 0.339112 0.000000 0.000000
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109 H 10 Y 0.142679 0.314152 0.000000 -0.259509 0.390650
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110 H 10 Z -0.047249 -0.220803 0.000000 -0.089926 -0.094730
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76 77 78 79 80
|
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1.9179 1.9402 1.9783 1.9783 2.0382
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A A A A A
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2 C 1 S 0.542656 0.000000 0.000000 0.075368 -0.804813
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4 C 1 X 0.000000 -0.218185 0.090054 0.000000 0.000000
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6 C 1 Z 0.195346 0.000000 0.000000 -0.070515 0.132442
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7 C 1 X 0.000000 -0.210709 -0.025792 0.000000 0.000000
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8 C 1 Y 0.230756 0.000000 0.000000 2.888765 -0.009440
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9 C 1 Z -0.005930 0.000000 0.000000 2.015948 4.591202
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10 C 1 XX 0.257288 0.000000 0.000000 -0.045814 0.148741
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11 C 1 YY -0.049490 0.000000 0.000000 -0.041493 -0.417152
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12 C 1 ZZ -0.207798 0.000000 0.000000 0.087306 0.268411
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16 C 2 S 0.251189 0.000000 0.000000 -0.034000 0.390729
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17 C 2 S 0.542656 0.000000 0.000000 -0.075368 0.804813
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22 C 2 X 0.000000 -0.210709 0.025792 0.000000 0.000000
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24 C 2 Z -0.005930 0.000000 -0.000000 -2.015948 -4.591202
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31 C 3 S -0.071805 0.000000 0.000000 0.025187 0.310332
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32 C 3 S -0.148551 0.000000 0.000000 0.052945 0.544502
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33 C 3 S 0.327022 0.000000 -0.000000 -1.623442 -6.717496
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34 C 3 X 0.000000 0.044450 0.132681 0.000000 0.000000
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35 C 3 Y -0.035047 0.000000 0.000000 0.043684 0.055347
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36 C 3 Z 0.216913 0.000000 0.000000 0.337404 0.006677
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37 C 3 X 0.000000 0.210423 0.212235 -0.000000 0.000000
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38 C 3 Y 0.225524 0.000000 -0.000000 -0.948626 3.645535
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39 C 3 Z 0.292254 0.000000 0.000000 1.693404 1.822939
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40 C 3 XX -0.109264 0.000000 0.000000 -0.066658 0.247145
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47 C 4 S -0.148551 0.000000 0.000000 -0.052945 -0.544502
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48 C 4 S 0.327022 0.000000 0.000000 1.623442 6.717496
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50 C 4 Y 0.035047 0.000000 0.000000 0.043684 0.055347
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65 N 5 Y 0.045242 0.000000 -0.000000 -0.182751 0.116306
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103 H 9 X 0.000000 0.653845 -0.354157 0.000000 0.000000
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104 H 9 Y -0.149151 0.000000 -0.000000 -0.346612 -0.254382
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105 H 9 Z -0.323177 0.000000 -0.000000 -0.361648 -0.162349
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106 H 10 S 0.211086 0.000000 -0.000000 -0.270031 -0.239321
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107 H 10 S -0.117114 0.000000 0.000000 -0.035440 -0.915702
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108 H 10 X 0.000000 0.653845 0.354157 -0.000000 0.000000
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109 H 10 Y 0.149151 0.000000 -0.000000 -0.346612 -0.254382
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110 H 10 Z -0.323177 0.000000 0.000000 0.361648 0.162349
|
|
|
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81 82 83 84 85
|
|
2.1227 2.1669 2.1745 2.1867 2.2031
|
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A A A A A
|
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1 C 1 S 0.036154 0.000000 0.209873 -0.266169 0.000000
|
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2 C 1 S 0.158477 0.000000 0.355459 -0.438548 0.000000
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3 C 1 S 1.475723 0.000000 -2.001013 5.680683 0.000000
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4 C 1 X 0.000000 -0.108328 0.000000 0.000000 -0.097131
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5 C 1 Y 0.218918 0.000000 -0.309144 -0.610194 0.000000
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6 C 1 Z 0.362325 0.000000 -0.329751 -0.232851 0.000000
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7 C 1 X 0.000000 -0.014320 0.000000 0.000000 -0.037817
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8 C 1 Y 0.221924 0.000000 -0.103275 -3.758821 0.000000
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9 C 1 Z 0.680384 0.000000 -1.230828 1.433920 0.000000
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10 C 1 XX -0.354707 0.000000 0.456087 -0.396831 0.000000
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11 C 1 YY -0.222404 0.000000 -0.238235 0.673524 0.000000
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12 C 1 ZZ 0.577111 0.000000 -0.217852 -0.276693 0.000000
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13 C 1 XY 0.000000 0.909682 0.000000 0.000000 -0.031461
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15 C 1 YZ 0.429909 0.000000 -0.069917 -0.145791 0.000000
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16 C 2 S 0.036154 0.000000 0.209873 0.266169 0.000000
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17 C 2 S 0.158477 0.000000 0.355459 0.438548 0.000000
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18 C 2 S 1.475723 0.000000 -2.001013 -5.680683 0.000000
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19 C 2 X 0.000000 0.108328 0.000000 0.000000 -0.097131
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20 C 2 Y -0.218918 0.000000 0.309144 -0.610194 0.000000
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21 C 2 Z 0.362325 0.000000 -0.329751 0.232851 0.000000
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22 C 2 X 0.000000 0.014320 0.000000 0.000000 -0.037817
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23 C 2 Y -0.221924 0.000000 0.103275 -3.758821 0.000000
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24 C 2 Z 0.680384 0.000000 -1.230828 -1.433920 0.000000
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25 C 2 XX -0.354707 0.000000 0.456087 0.396831 0.000000
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26 C 2 YY -0.222404 0.000000 -0.238235 -0.673524 0.000000
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27 C 2 ZZ 0.577111 0.000000 -0.217852 0.276693 0.000000
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28 C 2 XY 0.000000 0.909682 0.000000 0.000000 0.031461
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29 C 2 XZ 0.000000 -0.377306 0.000000 0.000000 -0.421838
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30 C 2 YZ -0.429909 0.000000 0.069917 -0.145791 0.000000
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31 C 3 S -0.084109 0.000000 -0.156889 -0.102148 0.000000
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32 C 3 S -0.275791 0.000000 -0.255259 -0.153158 0.000000
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33 C 3 S -1.147170 0.000000 2.721789 -1.233188 0.000000
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34 C 3 X 0.000000 -0.205402 0.000000 0.000000 -0.034987
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35 C 3 Y 0.243042 0.000000 -0.200863 0.020678 0.000000
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36 C 3 Z 0.411174 0.000000 -0.244982 0.000704 0.000000
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37 C 3 X 0.000000 -0.179936 0.000000 0.000000 -0.052373
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38 C 3 Y 0.500747 0.000000 -0.910813 1.440527 0.000000
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39 C 3 Z 0.935274 0.000000 -0.473330 -0.903669 0.000000
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40 C 3 XX 0.410460 0.000000 -0.403984 -0.426972 0.000000
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41 C 3 YY 0.045203 0.000000 0.127598 0.099731 0.000000
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42 C 3 ZZ -0.455663 0.000000 0.276386 0.327242 0.000000
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43 C 3 XY 0.000000 0.052148 0.000000 0.000000 -0.544242
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44 C 3 XZ 0.000000 0.367903 0.000000 0.000000 -0.474949
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45 C 3 YZ -0.065475 0.000000 0.527192 -0.026064 0.000000
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46 C 4 S -0.084109 0.000000 -0.156889 0.102148 0.000000
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47 C 4 S -0.275791 0.000000 -0.255259 0.153158 0.000000
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48 C 4 S -1.147170 0.000000 2.721789 1.233188 0.000000
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49 C 4 X 0.000000 0.205402 0.000000 0.000000 -0.034987
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50 C 4 Y -0.243042 0.000000 0.200863 0.020678 0.000000
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51 C 4 Z 0.411174 0.000000 -0.244982 -0.000704 0.000000
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52 C 4 X 0.000000 0.179936 0.000000 0.000000 -0.052373
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53 C 4 Y -0.500747 0.000000 0.910813 1.440527 0.000000
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54 C 4 Z 0.935274 0.000000 -0.473330 0.903669 0.000000
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55 C 4 XX 0.410460 0.000000 -0.403984 0.426972 0.000000
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56 C 4 YY 0.045203 0.000000 0.127598 -0.099731 0.000000
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57 C 4 ZZ -0.455663 0.000000 0.276386 -0.327242 0.000000
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58 C 4 XY 0.000000 0.052148 0.000000 0.000000 0.544242
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59 C 4 XZ 0.000000 -0.367903 0.000000 0.000000 -0.474949
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60 C 4 YZ 0.065475 0.000000 -0.527192 -0.026064 0.000000
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61 N 5 S 0.163410 0.000000 0.049868 -0.495050 0.000000
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62 N 5 S 0.369120 0.000000 0.078257 -1.024284 0.000000
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63 N 5 S -0.436217 0.000000 -0.809800 3.188421 0.000000
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64 N 5 X 0.000000 -0.090021 0.000000 0.000000 0.072029
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65 N 5 Y 0.121052 0.000000 0.160891 -0.120756 0.000000
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66 N 5 Z -0.147727 0.000000 -0.068689 0.186062 0.000000
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67 N 5 X 0.000000 0.040414 0.000000 0.000000 0.070059
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68 N 5 Y -0.224551 0.000000 -0.293047 -0.541844 0.000000
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69 N 5 Z 0.064854 0.000000 0.318652 -0.755474 0.000000
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70 N 5 XX -0.042164 0.000000 -0.170062 0.165650 0.000000
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71 N 5 YY -0.035058 0.000000 0.237678 0.003409 0.000000
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72 N 5 ZZ 0.077222 0.000000 -0.067616 -0.169059 0.000000
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73 N 5 XY 0.000000 0.114321 0.000000 0.000000 0.334548
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74 N 5 XZ 0.000000 -0.227515 0.000000 0.000000 -0.004932
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75 N 5 YZ 0.038569 0.000000 0.010171 -0.000020 0.000000
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76 N 6 S 0.163410 0.000000 0.049868 0.495050 0.000000
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77 N 6 S 0.369120 0.000000 0.078257 1.024284 0.000000
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78 N 6 S -0.436217 0.000000 -0.809800 -3.188421 0.000000
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79 N 6 X 0.000000 0.090021 0.000000 0.000000 0.072029
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80 N 6 Y -0.121052 0.000000 -0.160891 -0.120756 0.000000
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81 N 6 Z -0.147727 0.000000 -0.068689 -0.186062 0.000000
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82 N 6 X 0.000000 -0.040414 0.000000 0.000000 0.070059
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83 N 6 Y 0.224551 0.000000 0.293047 -0.541844 0.000000
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84 N 6 Z 0.064854 0.000000 0.318652 0.755474 0.000000
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85 N 6 XX -0.042164 0.000000 -0.170062 -0.165650 0.000000
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86 N 6 YY -0.035058 0.000000 0.237678 -0.003409 0.000000
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87 N 6 ZZ 0.077222 0.000000 -0.067616 0.169059 0.000000
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88 N 6 XY 0.000000 0.114321 0.000000 0.000000 -0.334548
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89 N 6 XZ 0.000000 0.227515 0.000000 0.000000 -0.004932
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90 N 6 YZ -0.038569 0.000000 -0.010171 -0.000020 0.000000
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91 H 7 S -0.017715 0.000000 -0.164754 -0.235481 0.000000
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92 H 7 S -0.130574 0.000000 0.241821 -0.223696 0.000000
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93 H 7 X 0.000000 0.117811 0.000000 0.000000 0.517093
|
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94 H 7 Y -0.063241 0.000000 -0.116574 -0.015070 0.000000
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95 H 7 Z -0.262324 0.000000 -0.321750 0.167746 0.000000
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96 H 8 S -0.017715 0.000000 -0.164754 0.235481 0.000000
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97 H 8 S -0.130574 0.000000 0.241821 0.223696 0.000000
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98 H 8 X 0.000000 -0.117811 0.000000 0.000000 0.517093
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99 H 8 Y 0.063241 0.000000 0.116574 -0.015070 0.000000
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100 H 8 Z -0.262324 0.000000 -0.321750 -0.167746 0.000000
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101 H 9 S -0.069936 0.000000 0.072990 0.101254 0.000000
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102 H 9 S 0.121196 0.000000 -0.333104 0.809725 0.000000
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103 H 9 X 0.000000 -0.071333 0.000000 0.000000 -0.211108
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104 H 9 Y 0.378389 0.000000 0.317551 0.095947 0.000000
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105 H 9 Z 0.149611 0.000000 0.129664 -0.037131 0.000000
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106 H 10 S -0.069936 0.000000 0.072990 -0.101254 0.000000
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107 H 10 S 0.121196 0.000000 -0.333104 -0.809725 0.000000
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108 H 10 X 0.000000 0.071333 0.000000 0.000000 -0.211108
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109 H 10 Y -0.378389 0.000000 -0.317551 0.095947 0.000000
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110 H 10 Z 0.149611 0.000000 0.129664 0.037131 0.000000
|
|
|
|
86 87 88 89 90
|
|
2.2626 2.3173 2.3597 2.3865 2.4471
|
|
A A A A A
|
|
1 C 1 S -0.205022 -0.406238 0.000000 -0.152664 0.000000
|
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2 C 1 S -0.299876 -0.883979 0.000000 -0.301730 0.000000
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3 C 1 S 5.101343 0.775680 0.000000 1.495528 0.000000
|
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4 C 1 X 0.000000 0.000000 -0.081802 0.000000 0.098774
|
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5 C 1 Y -0.340531 -0.130034 0.000000 -0.095439 0.000000
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6 C 1 Z 0.592718 -0.166783 0.000000 0.088857 0.000000
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7 C 1 X 0.000000 0.000000 0.051667 0.000000 -0.003874
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8 C 1 Y -1.029899 -0.398321 0.000000 0.292252 0.000000
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9 C 1 Z 2.144034 -0.007739 0.000000 0.651674 0.000000
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10 C 1 XX -0.666924 -0.011255 0.000000 -0.061417 0.000000
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11 C 1 YY 0.385934 -0.175986 0.000000 -0.046739 0.000000
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12 C 1 ZZ 0.280990 0.187241 0.000000 0.108156 0.000000
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13 C 1 XY 0.000000 0.000000 0.297040 0.000000 0.165233
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14 C 1 XZ 0.000000 0.000000 -0.769808 0.000000 -0.077621
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15 C 1 YZ 0.017690 -0.252177 0.000000 -0.061798 0.000000
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16 C 2 S 0.205022 0.406238 0.000000 -0.152664 0.000000
|
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17 C 2 S 0.299876 0.883979 0.000000 -0.301730 0.000000
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18 C 2 S -5.101343 -0.775680 0.000000 1.495528 0.000000
|
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19 C 2 X 0.000000 0.000000 0.081802 0.000000 0.098774
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20 C 2 Y -0.340531 -0.130034 0.000000 0.095439 0.000000
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21 C 2 Z -0.592718 0.166783 0.000000 0.088857 0.000000
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22 C 2 X 0.000000 0.000000 -0.051667 0.000000 -0.003874
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23 C 2 Y -1.029899 -0.398321 0.000000 -0.292252 0.000000
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24 C 2 Z -2.144034 0.007739 0.000000 0.651674 0.000000
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25 C 2 XX 0.666924 0.011255 0.000000 -0.061417 0.000000
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26 C 2 YY -0.385934 0.175986 0.000000 -0.046739 0.000000
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27 C 2 ZZ -0.280990 -0.187241 0.000000 0.108156 0.000000
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28 C 2 XY 0.000000 0.000000 0.297040 0.000000 -0.165233
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29 C 2 XZ 0.000000 0.000000 0.769808 0.000000 -0.077621
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30 C 2 YZ 0.017690 -0.252177 0.000000 0.061798 0.000000
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31 C 3 S 0.182810 -0.040027 0.000000 0.267698 0.000000
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32 C 3 S 0.292809 -0.022970 0.000000 0.580445 0.000000
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33 C 3 S -3.578863 1.507051 0.000000 -1.083485 0.000000
|
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34 C 3 X 0.000000 0.000000 0.061231 0.000000 0.089039
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35 C 3 Y 0.317594 0.032036 0.000000 0.383279 0.000000
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36 C 3 Z 0.270083 -0.058639 0.000000 0.058351 0.000000
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37 C 3 X 0.000000 0.000000 -0.111041 0.000000 0.148235
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38 C 3 Y 1.452235 -0.527837 0.000000 0.956966 0.000000
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39 C 3 Z 0.780397 0.583128 0.000000 0.956155 0.000000
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40 C 3 XX 0.498268 -0.327165 0.000000 0.076547 0.000000
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41 C 3 YY -0.089048 -0.166649 0.000000 -0.191559 0.000000
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42 C 3 ZZ -0.409221 0.493814 0.000000 0.115011 0.000000
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43 C 3 XY 0.000000 0.000000 -0.312809 0.000000 -0.428144
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44 C 3 XZ 0.000000 0.000000 -0.337633 0.000000 0.475881
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45 C 3 YZ -0.314120 0.419286 0.000000 0.101245 0.000000
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46 C 4 S -0.182810 0.040027 0.000000 0.267698 0.000000
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47 C 4 S -0.292809 0.022970 0.000000 0.580445 0.000000
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48 C 4 S 3.578863 -1.507051 0.000000 -1.083485 0.000000
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49 C 4 X 0.000000 0.000000 -0.061231 0.000000 0.089039
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50 C 4 Y 0.317594 0.032036 0.000000 -0.383279 0.000000
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51 C 4 Z -0.270083 0.058639 0.000000 0.058351 0.000000
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52 C 4 X 0.000000 0.000000 0.111041 0.000000 0.148235
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53 C 4 Y 1.452235 -0.527837 0.000000 -0.956966 0.000000
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54 C 4 Z -0.780397 -0.583128 0.000000 0.956155 0.000000
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55 C 4 XX -0.498268 0.327165 0.000000 0.076547 0.000000
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56 C 4 YY 0.089048 0.166649 0.000000 -0.191559 0.000000
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57 C 4 ZZ 0.409221 -0.493814 0.000000 0.115011 0.000000
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58 C 4 XY 0.000000 0.000000 -0.312809 0.000000 0.428144
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59 C 4 XZ 0.000000 0.000000 0.337633 0.000000 0.475881
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60 C 4 YZ -0.314120 0.419286 0.000000 -0.101245 0.000000
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61 N 5 S -0.018710 0.167804 0.000000 -0.182819 0.000000
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62 N 5 S -0.034382 0.375584 0.000000 -0.405230 0.000000
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63 N 5 S 0.656851 -0.805502 0.000000 0.184449 0.000000
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64 N 5 X 0.000000 0.000000 -0.044072 0.000000 -0.053014
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65 N 5 Y 0.080204 -0.159077 0.000000 0.232397 0.000000
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66 N 5 Z -0.037134 -0.123840 0.000000 0.076040 0.000000
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67 N 5 X 0.000000 0.000000 0.298976 0.000000 -0.252763
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68 N 5 Y 0.229742 -0.829470 0.000000 -0.613216 0.000000
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69 N 5 Z -0.418544 0.807581 0.000000 -0.245643 0.000000
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70 N 5 XX 0.042589 -0.055677 0.000000 -0.332311 0.000000
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71 N 5 YY -0.071996 0.206783 0.000000 0.179053 0.000000
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72 N 5 ZZ 0.029407 -0.151107 0.000000 0.153258 0.000000
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73 N 5 XY 0.000000 0.000000 -0.194477 0.000000 -0.249481
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74 N 5 XZ 0.000000 0.000000 -0.224901 0.000000 0.648153
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75 N 5 YZ -0.003857 -0.156722 0.000000 0.278418 0.000000
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76 N 6 S 0.018710 -0.167804 0.000000 -0.182819 0.000000
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77 N 6 S 0.034382 -0.375584 0.000000 -0.405230 0.000000
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78 N 6 S -0.656851 0.805502 0.000000 0.184449 0.000000
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79 N 6 X 0.000000 0.000000 0.044072 0.000000 -0.053014
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80 N 6 Y 0.080204 -0.159077 0.000000 -0.232397 0.000000
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81 N 6 Z 0.037134 0.123840 0.000000 0.076040 0.000000
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82 N 6 X 0.000000 0.000000 -0.298976 0.000000 -0.252763
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83 N 6 Y 0.229742 -0.829470 0.000000 0.613216 0.000000
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84 N 6 Z 0.418544 -0.807581 0.000000 -0.245643 0.000000
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85 N 6 XX -0.042589 0.055677 0.000000 -0.332311 0.000000
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86 N 6 YY 0.071996 -0.206783 0.000000 0.179053 0.000000
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87 N 6 ZZ -0.029407 0.151107 0.000000 0.153258 0.000000
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88 N 6 XY 0.000000 0.000000 -0.194477 0.000000 0.249481
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89 N 6 XZ 0.000000 0.000000 0.224901 0.000000 0.648153
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90 N 6 YZ -0.003857 -0.156722 0.000000 -0.278418 0.000000
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91 H 7 S 0.053021 -0.012341 0.000000 -0.250681 0.000000
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92 H 7 S -0.371141 -0.016197 0.000000 -0.560740 0.000000
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93 H 7 X 0.000000 0.000000 0.254679 0.000000 0.186788
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94 H 7 Y 0.204889 0.146978 0.000000 0.607003 0.000000
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95 H 7 Z 0.081026 -0.396396 0.000000 -0.180747 0.000000
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96 H 8 S -0.053021 0.012341 0.000000 -0.250681 0.000000
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97 H 8 S 0.371141 0.016197 0.000000 -0.560740 0.000000
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98 H 8 X 0.000000 0.000000 -0.254679 0.000000 0.186788
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99 H 8 Y 0.204889 0.146978 0.000000 -0.607003 0.000000
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100 H 8 Z -0.081026 0.396396 0.000000 -0.180747 0.000000
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101 H 9 S -0.055323 -0.083050 0.000000 -0.059628 0.000000
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102 H 9 S 0.691330 0.221560 0.000000 0.180285 0.000000
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103 H 9 X 0.000000 0.000000 -0.570742 0.000000 -0.145507
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104 H 9 Y -0.280846 0.006822 0.000000 -0.125863 0.000000
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105 H 9 Z 0.308110 0.387930 0.000000 0.121198 0.000000
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106 H 10 S 0.055323 0.083050 0.000000 -0.059628 0.000000
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107 H 10 S -0.691330 -0.221560 0.000000 0.180285 0.000000
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108 H 10 X 0.000000 0.000000 0.570742 0.000000 -0.145507
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109 H 10 Y -0.280846 0.006822 0.000000 0.125863 0.000000
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110 H 10 Z -0.308110 -0.387930 0.000000 0.121198 0.000000
|
|
|
|
91 92 93 94 95
|
|
2.6570 2.6959 2.7010 2.7082 2.7795
|
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A A A A A
|
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1 C 1 S 0.232981 -0.032266 0.000000 0.165129 -0.200618
|
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2 C 1 S 0.465114 -0.010141 0.000000 0.422461 -0.216812
|
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3 C 1 S -1.120685 1.213294 0.000000 1.087583 6.603589
|
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4 C 1 X 0.000000 0.000000 -0.053042 0.000000 0.000000
|
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5 C 1 Y -0.041178 -0.164221 0.000000 0.502995 0.216473
|
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6 C 1 Z -0.018331 0.021500 0.000000 -0.641709 -0.443717
|
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7 C 1 X 0.000000 0.000000 -0.127491 0.000000 0.000000
|
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8 C 1 Y -0.275274 -0.624928 0.000000 0.373026 -1.319862
|
|
9 C 1 Z -0.471130 0.099297 0.000000 -0.267559 2.003167
|
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10 C 1 XX 0.127366 -0.268254 0.000000 -0.309523 -0.812583
|
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11 C 1 YY -0.257683 0.241110 0.000000 0.146437 0.228687
|
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12 C 1 ZZ 0.130318 0.027143 0.000000 0.163086 0.583895
|
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13 C 1 XY 0.000000 0.000000 0.350034 0.000000 0.000000
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14 C 1 XZ 0.000000 0.000000 -0.214642 0.000000 0.000000
|
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15 C 1 YZ -0.022622 0.146023 0.000000 -0.461684 0.296161
|
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16 C 2 S 0.232981 0.032266 0.000000 0.165129 0.200618
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17 C 2 S 0.465114 0.010141 0.000000 0.422461 0.216812
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18 C 2 S -1.120685 -1.213294 0.000000 1.087583 -6.603589
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19 C 2 X 0.000000 0.000000 0.053042 0.000000 0.000000
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20 C 2 Y 0.041178 -0.164221 0.000000 -0.502995 0.216473
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21 C 2 Z -0.018331 -0.021500 0.000000 -0.641709 0.443717
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22 C 2 X 0.000000 0.000000 0.127491 0.000000 0.000000
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23 C 2 Y 0.275274 -0.624928 0.000000 -0.373026 -1.319862
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24 C 2 Z -0.471130 -0.099297 0.000000 -0.267559 -2.003167
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25 C 2 XX 0.127366 0.268254 0.000000 -0.309523 0.812583
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26 C 2 YY -0.257683 -0.241110 0.000000 0.146437 -0.228687
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27 C 2 ZZ 0.130318 -0.027143 0.000000 0.163086 -0.583895
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28 C 2 XY 0.000000 0.000000 0.350034 0.000000 0.000000
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29 C 2 XZ 0.000000 0.000000 0.214642 0.000000 0.000000
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30 C 2 YZ 0.022622 0.146023 0.000000 0.461684 0.296161
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31 C 3 S -0.191657 -0.083673 0.000000 0.183954 0.048548
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32 C 3 S -0.421363 -0.245406 0.000000 0.383121 0.044952
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33 C 3 S 0.240890 -0.436904 0.000000 -0.206501 -2.925581
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34 C 3 X 0.000000 0.000000 0.082999 0.000000 0.000000
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35 C 3 Y 0.601782 -0.743190 0.000000 0.158717 0.362503
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36 C 3 Z -0.451145 0.214479 0.000000 -0.027163 0.428406
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37 C 3 X 0.000000 0.000000 0.212549 0.000000 0.000000
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38 C 3 Y 0.096363 -0.594840 0.000000 0.148095 1.763519
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39 C 3 Z -1.160775 -0.107499 0.000000 0.261365 1.001350
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40 C 3 XX -0.014099 0.335348 0.000000 0.068864 0.180612
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41 C 3 YY 0.260469 -0.379003 0.000000 0.253300 0.244101
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42 C 3 ZZ -0.246370 0.043655 0.000000 -0.322164 -0.424713
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43 C 3 XY 0.000000 0.000000 -0.480153 0.000000 0.000000
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44 C 3 XZ 0.000000 0.000000 0.272485 0.000000 0.000000
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45 C 3 YZ 0.058232 -0.121243 0.000000 0.089932 0.258492
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46 C 4 S -0.191657 0.083673 0.000000 0.183954 -0.048548
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47 C 4 S -0.421363 0.245406 0.000000 0.383121 -0.044952
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48 C 4 S 0.240890 0.436904 0.000000 -0.206501 2.925581
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49 C 4 X 0.000000 0.000000 -0.082999 0.000000 0.000000
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50 C 4 Y -0.601782 -0.743190 0.000000 -0.158717 0.362503
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51 C 4 Z -0.451145 -0.214479 0.000000 -0.027163 -0.428406
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52 C 4 X 0.000000 0.000000 -0.212549 0.000000 0.000000
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53 C 4 Y -0.096363 -0.594840 0.000000 -0.148095 1.763519
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54 C 4 Z -1.160775 0.107499 0.000000 0.261365 -1.001350
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55 C 4 XX -0.014099 -0.335348 0.000000 0.068864 -0.180612
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56 C 4 YY 0.260469 0.379003 0.000000 0.253300 -0.244101
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57 C 4 ZZ -0.246370 -0.043655 0.000000 -0.322164 0.424713
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58 C 4 XY 0.000000 0.000000 -0.480153 0.000000 0.000000
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59 C 4 XZ 0.000000 0.000000 -0.272485 0.000000 0.000000
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60 C 4 YZ -0.058232 -0.121243 0.000000 -0.089932 0.258492
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61 N 5 S -0.212727 0.258852 0.000000 0.049361 0.017373
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62 N 5 S -0.383136 0.491636 0.000000 0.102141 0.071259
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63 N 5 S 1.733876 -1.886351 0.000000 -0.099901 1.247183
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64 N 5 X 0.000000 0.000000 -0.003460 0.000000 0.000000
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65 N 5 Y -0.085374 0.060315 0.000000 0.139074 0.110191
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66 N 5 Z -0.099303 -0.052276 0.000000 -0.116071 -0.181750
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67 N 5 X 0.000000 0.000000 -0.496326 0.000000 0.000000
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68 N 5 Y 0.730363 0.834555 0.000000 -0.121316 -0.659229
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69 N 5 Z -0.658869 0.607621 0.000000 0.071559 -0.248255
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70 N 5 XX -0.303904 0.416388 0.000000 0.014222 0.017067
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71 N 5 YY -0.161859 -0.135398 0.000000 0.143141 0.037785
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72 N 5 ZZ 0.465763 -0.280990 0.000000 -0.157364 -0.054852
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73 N 5 XY 0.000000 0.000000 0.273480 0.000000 0.000000
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74 N 5 XZ 0.000000 0.000000 0.682087 0.000000 0.000000
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75 N 5 YZ -0.526436 -0.209341 0.000000 -0.009718 0.080769
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76 N 6 S -0.212727 -0.258852 0.000000 0.049361 -0.017373
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77 N 6 S -0.383136 -0.491636 0.000000 0.102141 -0.071259
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78 N 6 S 1.733876 1.886351 0.000000 -0.099901 -1.247183
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79 N 6 X 0.000000 0.000000 0.003460 0.000000 0.000000
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80 N 6 Y 0.085374 0.060315 0.000000 -0.139074 0.110191
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81 N 6 Z -0.099303 0.052276 0.000000 -0.116071 0.181750
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82 N 6 X 0.000000 0.000000 0.496326 0.000000 0.000000
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83 N 6 Y -0.730363 0.834555 0.000000 0.121316 -0.659229
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84 N 6 Z -0.658869 -0.607621 0.000000 0.071559 0.248255
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85 N 6 XX -0.303904 -0.416388 0.000000 0.014222 -0.017067
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86 N 6 YY -0.161859 0.135398 0.000000 0.143141 -0.037785
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87 N 6 ZZ 0.465763 0.280990 0.000000 -0.157364 0.054852
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88 N 6 XY 0.000000 0.000000 0.273480 0.000000 0.000000
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89 N 6 XZ 0.000000 0.000000 -0.682087 0.000000 0.000000
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90 N 6 YZ 0.526436 -0.209341 0.000000 0.009718 0.080769
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91 H 7 S -0.363777 0.823858 0.000000 -0.314638 -0.369538
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92 H 7 S -0.102113 0.502809 0.000000 -0.080727 -0.456585
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93 H 7 X 0.000000 0.000000 0.211516 0.000000 0.000000
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94 H 7 Y 0.385390 -0.851741 0.000000 0.308631 0.230647
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95 H 7 Z 0.213505 -0.078993 0.000000 0.011929 -0.246031
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96 H 8 S -0.363777 -0.823858 0.000000 -0.314638 0.369538
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97 H 8 S -0.102113 -0.502809 0.000000 -0.080727 0.456585
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98 H 8 X 0.000000 0.000000 -0.211516 0.000000 0.000000
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99 H 8 Y -0.385390 -0.851741 0.000000 -0.308631 0.230647
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100 H 8 Z 0.213505 0.078993 0.000000 0.011929 0.246031
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101 H 9 S -0.050593 -0.023640 0.000000 -1.019206 -0.669991
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102 H 9 S -0.119034 0.056986 0.000000 -0.489736 0.153034
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103 H 9 X 0.000000 0.000000 -0.185111 0.000000 0.000000
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104 H 9 Y 0.215690 0.063476 0.000000 0.439060 0.569139
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105 H 9 Z -0.035361 0.024645 0.000000 -0.939286 -0.544032
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106 H 10 S -0.050593 0.023640 0.000000 -1.019206 0.669991
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107 H 10 S -0.119034 -0.056986 0.000000 -0.489736 -0.153034
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108 H 10 X 0.000000 0.000000 0.185111 0.000000 0.000000
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109 H 10 Y -0.215690 0.063476 0.000000 -0.439060 0.569139
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110 H 10 Z -0.035361 -0.024645 0.000000 -0.939286 0.544032
|
|
|
|
96 97 98 99 100
|
|
2.7946 2.9455 3.0032 3.0084 3.0306
|
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A A A A A
|
|
1 C 1 S 0.236576 0.000000 0.232468 0.334462 0.240564
|
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2 C 1 S 0.441979 0.000000 0.412227 0.672360 0.503359
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3 C 1 S -1.442447 0.000000 -4.586312 -0.897823 -0.501296
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4 C 1 X 0.000000 -0.032170 0.000000 0.000000 0.000000
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5 C 1 Y -0.265558 0.000000 0.448525 -0.029444 -0.390290
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6 C 1 Z -0.193838 0.000000 -0.029018 0.339979 -0.260394
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7 C 1 X 0.000000 -0.056258 0.000000 0.000000 0.000000
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8 C 1 Y -0.065018 0.000000 0.609152 -0.293975 1.627916
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9 C 1 Z -0.759952 0.000000 -2.634850 -0.156699 0.584255
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10 C 1 XX 0.193147 0.000000 0.178680 0.081773 -0.073579
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11 C 1 YY -0.462410 0.000000 -0.515824 -0.421149 0.879135
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12 C 1 ZZ 0.269263 0.000000 0.337144 0.339377 -0.805555
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13 C 1 XY 0.000000 -0.241143 0.000000 0.000000 0.000000
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14 C 1 XZ 0.000000 -0.209360 0.000000 0.000000 0.000000
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15 C 1 YZ -0.113674 0.000000 -0.456105 0.096107 -0.840391
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16 C 2 S 0.236576 0.000000 -0.232468 0.334462 -0.240564
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17 C 2 S 0.441979 0.000000 -0.412227 0.672360 -0.503359
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18 C 2 S -1.442447 0.000000 4.586312 -0.897823 0.501296
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19 C 2 X 0.000000 0.032170 0.000000 0.000000 0.000000
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20 C 2 Y 0.265558 0.000000 0.448525 0.029444 -0.390290
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21 C 2 Z -0.193838 0.000000 0.029018 0.339979 0.260394
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22 C 2 X 0.000000 0.056258 0.000000 0.000000 0.000000
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23 C 2 Y 0.065018 0.000000 0.609152 0.293975 1.627916
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24 C 2 Z -0.759952 0.000000 2.634850 -0.156699 -0.584255
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25 C 2 XX 0.193147 0.000000 -0.178680 0.081773 0.073579
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26 C 2 YY -0.462410 0.000000 0.515824 -0.421149 -0.879135
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27 C 2 ZZ 0.269263 0.000000 -0.337144 0.339377 0.805555
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28 C 2 XY 0.000000 -0.241143 0.000000 0.000000 0.000000
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29 C 2 XZ 0.000000 0.209360 0.000000 0.000000 0.000000
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30 C 2 YZ 0.113674 0.000000 -0.456105 -0.096107 -0.840391
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31 C 3 S 0.010985 0.000000 0.078082 -0.047989 0.401768
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32 C 3 S 0.169922 0.000000 0.279687 -0.094855 0.814821
|
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33 C 3 S 2.893620 0.000000 4.466263 0.289922 -0.725762
|
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34 C 3 X 0.000000 -0.057050 0.000000 0.000000 0.000000
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35 C 3 Y 0.242246 0.000000 0.190897 -0.046623 -0.130530
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36 C 3 Z 0.329581 0.000000 0.196792 0.233861 -0.343892
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37 C 3 X 0.000000 0.030565 0.000000 0.000000 0.000000
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38 C 3 Y -0.733414 0.000000 -1.778939 -0.025071 -0.020193
|
|
39 C 3 Z -0.133171 0.000000 -1.123173 -0.535339 1.184027
|
|
40 C 3 XX -0.600110 0.000000 -0.416571 0.042781 0.036330
|
|
41 C 3 YY 0.159911 0.000000 0.451209 0.106437 0.145652
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42 C 3 ZZ 0.440200 0.000000 -0.034638 -0.149218 -0.181982
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43 C 3 XY 0.000000 -0.031762 0.000000 0.000000 0.000000
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44 C 3 XZ 0.000000 -0.470547 0.000000 0.000000 0.000000
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45 C 3 YZ -0.277058 0.000000 -0.548503 -0.927290 0.545904
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46 C 4 S 0.010985 0.000000 -0.078082 -0.047989 -0.401768
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47 C 4 S 0.169922 0.000000 -0.279687 -0.094855 -0.814821
|
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48 C 4 S 2.893620 0.000000 -4.466263 0.289922 0.725762
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49 C 4 X 0.000000 0.057050 0.000000 0.000000 0.000000
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50 C 4 Y -0.242246 0.000000 0.190897 0.046623 -0.130530
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51 C 4 Z 0.329581 0.000000 -0.196792 0.233861 0.343892
|
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52 C 4 X 0.000000 -0.030565 0.000000 0.000000 0.000000
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53 C 4 Y 0.733414 0.000000 -1.778939 0.025071 -0.020193
|
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54 C 4 Z -0.133171 0.000000 1.123173 -0.535339 -1.184027
|
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55 C 4 XX -0.600110 0.000000 0.416571 0.042781 -0.036330
|
|
56 C 4 YY 0.159911 0.000000 -0.451209 0.106437 -0.145652
|
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57 C 4 ZZ 0.440200 0.000000 0.034638 -0.149218 0.181982
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58 C 4 XY 0.000000 -0.031762 0.000000 0.000000 0.000000
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59 C 4 XZ 0.000000 0.470547 0.000000 0.000000 0.000000
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60 C 4 YZ 0.277058 0.000000 -0.548503 0.927290 0.545904
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61 N 5 S 0.249006 0.000000 0.364211 -0.254639 0.185650
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62 N 5 S 0.476530 0.000000 0.640496 -0.567701 0.405760
|
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63 N 5 S -1.705347 0.000000 -4.046692 0.440449 -0.240950
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64 N 5 X 0.000000 -0.004540 0.000000 0.000000 0.000000
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65 N 5 Y -0.350616 0.000000 0.005505 0.130517 0.074453
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66 N 5 Z 0.211676 0.000000 0.168352 0.228022 -0.209211
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67 N 5 X 0.000000 -0.096930 0.000000 0.000000 0.000000
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68 N 5 Y -0.086206 0.000000 1.548443 0.054004 -0.770407
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69 N 5 Z 0.704390 0.000000 1.245588 0.044074 0.400038
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70 N 5 XX 0.434455 0.000000 0.564892 -0.050528 -0.013609
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71 N 5 YY -0.262333 0.000000 -0.099341 0.510950 0.152803
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72 N 5 ZZ -0.172122 0.000000 -0.465551 -0.460422 -0.139195
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73 N 5 XY 0.000000 0.845715 0.000000 0.000000 0.000000
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74 N 5 XZ 0.000000 -0.294372 0.000000 0.000000 0.000000
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75 N 5 YZ 0.303602 0.000000 -0.180183 -0.000020 -0.038746
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76 N 6 S 0.249006 0.000000 -0.364211 -0.254639 -0.185650
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77 N 6 S 0.476530 0.000000 -0.640496 -0.567701 -0.405760
|
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78 N 6 S -1.705347 0.000000 4.046692 0.440449 0.240950
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79 N 6 X 0.000000 0.004540 0.000000 0.000000 0.000000
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80 N 6 Y 0.350616 0.000000 0.005505 -0.130517 0.074453
|
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81 N 6 Z 0.211676 0.000000 -0.168352 0.228022 0.209211
|
|
82 N 6 X 0.000000 0.096930 0.000000 0.000000 0.000000
|
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83 N 6 Y 0.086206 0.000000 1.548443 -0.054004 -0.770407
|
|
84 N 6 Z 0.704390 0.000000 -1.245588 0.044074 -0.400038
|
|
85 N 6 XX 0.434455 0.000000 -0.564892 -0.050528 0.013609
|
|
86 N 6 YY -0.262333 0.000000 0.099341 0.510950 -0.152803
|
|
87 N 6 ZZ -0.172122 0.000000 0.465551 -0.460422 0.139195
|
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88 N 6 XY 0.000000 0.845715 0.000000 0.000000 0.000000
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89 N 6 XZ 0.000000 0.294372 0.000000 0.000000 0.000000
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90 N 6 YZ -0.303602 0.000000 -0.180183 0.000020 -0.038746
|
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91 H 7 S -0.483492 0.000000 -0.530860 0.038267 -0.147266
|
|
92 H 7 S -0.119269 0.000000 0.180523 0.043960 -0.048477
|
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93 H 7 X 0.000000 0.054335 0.000000 0.000000 0.000000
|
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94 H 7 Y 0.505262 0.000000 0.542934 -0.100293 0.202970
|
|
95 H 7 Z 0.141954 0.000000 0.411708 0.517394 -0.244101
|
|
96 H 8 S -0.483492 0.000000 0.530860 0.038267 0.147266
|
|
97 H 8 S -0.119269 0.000000 -0.180523 0.043960 0.048477
|
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98 H 8 X 0.000000 -0.054335 0.000000 0.000000 0.000000
|
|
99 H 8 Y -0.505262 0.000000 0.542934 0.100293 0.202970
|
|
100 H 8 Z 0.141954 0.000000 -0.411708 0.517394 0.244101
|
|
101 H 9 S -0.122585 0.000000 -0.460203 0.077069 -0.343017
|
|
102 H 9 S -0.124827 0.000000 -0.592527 0.090932 -0.145369
|
|
103 H 9 X 0.000000 -0.004572 0.000000 0.000000 0.000000
|
|
104 H 9 Y 0.322394 0.000000 0.220891 0.197464 -0.451061
|
|
105 H 9 Z 0.063829 0.000000 -0.135653 0.125713 -0.596823
|
|
106 H 10 S -0.122585 0.000000 0.460203 0.077069 0.343017
|
|
107 H 10 S -0.124827 0.000000 0.592527 0.090932 0.145369
|
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108 H 10 X 0.000000 0.004572 0.000000 0.000000 0.000000
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109 H 10 Y -0.322394 0.000000 0.220891 -0.197464 -0.451061
|
|
110 H 10 Z 0.063829 0.000000 0.135653 0.125713 0.596823
|
|
|
|
101 102 103 104
|
|
3.2051 3.3110 3.4593 3.9123
|
|
A A A A
|
|
1 C 1 S -0.061361 0.028937 0.029770 0.083534
|
|
2 C 1 S -0.169823 -0.017024 -0.032481 0.124703
|
|
3 C 1 S -0.710762 -2.094437 -3.872343 -0.361748
|
|
4 C 1 X 0.000000 0.000000 0.000000 0.000000
|
|
5 C 1 Y 0.026359 -0.155039 -0.287522 -0.178726
|
|
6 C 1 Z 0.395546 0.206768 -0.034570 0.338136
|
|
7 C 1 X 0.000000 0.000000 0.000000 0.000000
|
|
8 C 1 Y -0.119328 0.992349 0.406600 -0.409329
|
|
9 C 1 Z -0.013444 -0.238853 -1.574433 0.210039
|
|
10 C 1 XX 0.222632 0.320663 0.322696 0.205971
|
|
11 C 1 YY 0.360385 -0.036525 0.228424 0.429914
|
|
12 C 1 ZZ -0.583017 -0.284138 -0.551121 -0.635885
|
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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
|
|
15 C 1 YZ 0.485492 0.546164 0.518916 1.402383
|
|
16 C 2 S -0.061361 -0.028937 -0.029770 -0.083534
|
|
17 C 2 S -0.169823 0.017024 0.032481 -0.124703
|
|
18 C 2 S -0.710762 2.094437 3.872343 0.361748
|
|
19 C 2 X 0.000000 0.000000 0.000000 0.000000
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20 C 2 Y -0.026359 -0.155039 -0.287522 -0.178726
|
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21 C 2 Z 0.395546 -0.206768 0.034570 -0.338136
|
|
22 C 2 X 0.000000 0.000000 0.000000 0.000000
|
|
23 C 2 Y 0.119328 0.992349 0.406600 -0.409329
|
|
24 C 2 Z -0.013444 0.238853 1.574433 -0.210039
|
|
25 C 2 XX 0.222632 -0.320663 -0.322696 -0.205971
|
|
26 C 2 YY 0.360385 0.036525 -0.228424 -0.429914
|
|
27 C 2 ZZ -0.583017 0.284138 0.551121 0.635885
|
|
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
|
|
30 C 2 YZ -0.485492 0.546164 0.518916 1.402383
|
|
31 C 3 S 0.125100 0.179095 -0.060004 -0.059407
|
|
32 C 3 S 0.322107 0.450618 -0.036041 -0.140874
|
|
33 C 3 S 1.166452 1.702756 3.070873 -0.169013
|
|
34 C 3 X 0.000000 0.000000 0.000000 0.000000
|
|
35 C 3 Y 0.474463 -0.247540 0.147039 0.326118
|
|
36 C 3 Z 0.090850 0.533541 0.033356 0.013637
|
|
37 C 3 X 0.000000 0.000000 0.000000 0.000000
|
|
38 C 3 Y 0.074585 -0.538404 -1.548939 0.546383
|
|
39 C 3 Z -0.049390 0.905074 -0.913903 -0.364564
|
|
40 C 3 XX -0.316536 -0.237856 -0.338983 0.015515
|
|
41 C 3 YY 1.143406 0.087962 0.352738 1.092959
|
|
42 C 3 ZZ -0.826871 0.149894 -0.013755 -1.108474
|
|
43 C 3 XY 0.000000 0.000000 0.000000 0.000000
|
|
44 C 3 XZ 0.000000 0.000000 0.000000 0.000000
|
|
45 C 3 YZ 0.264111 -0.118882 0.564592 0.205109
|
|
46 C 4 S 0.125100 -0.179095 0.060004 0.059407
|
|
47 C 4 S 0.322107 -0.450618 0.036041 0.140874
|
|
48 C 4 S 1.166452 -1.702756 -3.070873 0.169013
|
|
49 C 4 X 0.000000 0.000000 0.000000 0.000000
|
|
50 C 4 Y -0.474463 -0.247540 0.147039 0.326118
|
|
51 C 4 Z 0.090850 -0.533541 -0.033356 -0.013637
|
|
52 C 4 X 0.000000 0.000000 0.000000 0.000000
|
|
53 C 4 Y -0.074585 -0.538404 -1.548939 0.546383
|
|
54 C 4 Z -0.049390 -0.905074 0.913903 0.364564
|
|
55 C 4 XX -0.316536 0.237856 0.338983 -0.015515
|
|
56 C 4 YY 1.143406 -0.087962 -0.352738 -1.092959
|
|
57 C 4 ZZ -0.826871 -0.149894 0.013755 1.108474
|
|
58 C 4 XY 0.000000 0.000000 0.000000 0.000000
|
|
59 C 4 XZ 0.000000 0.000000 0.000000 0.000000
|
|
60 C 4 YZ -0.264111 -0.118882 0.564592 0.205109
|
|
61 N 5 S 0.190776 0.165548 0.392955 -0.016475
|
|
62 N 5 S 0.384944 0.325245 0.639924 0.047769
|
|
63 N 5 S -0.442239 -0.949178 -4.151041 1.299744
|
|
64 N 5 X 0.000000 0.000000 0.000000 0.000000
|
|
65 N 5 Y 0.146846 -0.117689 0.407045 0.022970
|
|
66 N 5 Z -0.165452 0.046713 -0.078744 -0.100224
|
|
67 N 5 X 0.000000 0.000000 0.000000 0.000000
|
|
68 N 5 Y 0.073216 -1.371817 2.151066 -0.006006
|
|
69 N 5 Z 0.276640 0.974401 0.458383 -0.207330
|
|
70 N 5 XX 0.137472 0.171163 0.567296 -0.253469
|
|
71 N 5 YY 0.152715 0.400146 -1.044178 0.522661
|
|
72 N 5 ZZ -0.290187 -0.571309 0.476882 -0.269192
|
|
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 -0.196167 0.773127 0.016725 -0.698998
|
|
76 N 6 S 0.190776 -0.165548 -0.392955 0.016475
|
|
77 N 6 S 0.384944 -0.325245 -0.639924 -0.047769
|
|
78 N 6 S -0.442239 0.949178 4.151041 -1.299744
|
|
79 N 6 X 0.000000 0.000000 0.000000 0.000000
|
|
80 N 6 Y -0.146846 -0.117689 0.407045 0.022970
|
|
81 N 6 Z -0.165452 -0.046713 0.078744 0.100224
|
|
82 N 6 X 0.000000 0.000000 0.000000 0.000000
|
|
83 N 6 Y -0.073216 -1.371817 2.151066 -0.006006
|
|
84 N 6 Z 0.276640 -0.974401 -0.458383 0.207330
|
|
85 N 6 XX 0.137472 -0.171163 -0.567296 0.253469
|
|
86 N 6 YY 0.152715 -0.400146 1.044178 -0.522661
|
|
87 N 6 ZZ -0.290187 0.571309 -0.476882 0.269192
|
|
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 0.196167 0.773127 0.016725 -0.698998
|
|
91 H 7 S -1.129803 -0.141760 -0.390936 -0.814509
|
|
92 H 7 S -0.233452 -0.013952 0.245883 -0.168248
|
|
93 H 7 X 0.000000 0.000000 0.000000 0.000000
|
|
94 H 7 Y 0.804526 0.095559 0.410383 0.433750
|
|
95 H 7 Z 0.018646 -0.051021 -0.224914 0.063632
|
|
96 H 8 S -1.129803 0.141760 0.390936 0.814509
|
|
97 H 8 S -0.233452 0.013952 -0.245883 0.168248
|
|
98 H 8 X 0.000000 0.000000 0.000000 0.000000
|
|
99 H 8 Y -0.804526 0.095559 0.410383 0.433750
|
|
100 H 8 Z 0.018646 0.051021 0.224914 -0.063632
|
|
101 H 9 S 0.694608 0.615948 0.631163 1.104091
|
|
102 H 9 S 0.138804 -0.005609 -0.227877 0.184594
|
|
103 H 9 X 0.000000 0.000000 0.000000 0.000000
|
|
104 H 9 Y -0.431517 -0.228010 -0.259723 -0.303438
|
|
105 H 9 Z 0.321706 0.408249 0.383943 0.539649
|
|
106 H 10 S 0.694608 -0.615948 -0.631163 -1.104091
|
|
107 H 10 S 0.138804 0.005609 0.227877 -0.184594
|
|
108 H 10 X 0.000000 0.000000 0.000000 0.000000
|
|
109 H 10 Y 0.431517 -0.228010 -0.259723 -0.303438
|
|
110 H 10 Z 0.321706 -0.408249 -0.383943 -0.539649
|
|
...... END OF RHF CALCULATION ......
|
|
STEP CPU TIME = 1.88 TOTAL CPU TIME = 4.4 ( 0.1 MIN)
|
|
TOTAL WALL CLOCK TIME= 4.7 SECONDS, CPU UTILIZATION IS 93.58%
|
|
|
|
----------------------------------------------------------------
|
|
PROPERTY VALUES FOR THE RHF SELF-CONSISTENT FIELD WAVEFUNCTION
|
|
----------------------------------------------------------------
|
|
|
|
---------------------------------------
|
|
MULLIKEN AND LOWDIN POPULATION ANALYSES
|
|
---------------------------------------
|
|
|
|
----- POPULATIONS IN EACH AO -----
|
|
MULLIKEN LOWDIN
|
|
1 C 1 S 2.00438 1.86672
|
|
2 C 1 S 0.66524 0.48165
|
|
3 C 1 S 0.45333 0.27007
|
|
4 C 1 X 0.51403 0.45844
|
|
5 C 1 Y 0.75952 0.67279
|
|
6 C 1 Z 0.74203 0.64947
|
|
7 C 1 X 0.42686 0.44619
|
|
8 C 1 Y 0.19172 0.30880
|
|
9 C 1 Z 0.20532 0.33917
|
|
10 C 1 XX 0.01829 0.08518
|
|
11 C 1 YY 0.01002 0.18748
|
|
12 C 1 ZZ 0.01241 0.18530
|
|
13 C 1 XY 0.00787 0.02672
|
|
14 C 1 XZ 0.03101 0.01532
|
|
15 C 1 YZ 0.00000 0.07984
|
|
16 C 2 S 2.00438 1.86672
|
|
17 C 2 S 0.66524 0.48165
|
|
18 C 2 S 0.45333 0.27007
|
|
19 C 2 X 0.51403 0.45844
|
|
20 C 2 Y 0.75952 0.67279
|
|
21 C 2 Z 0.74203 0.64947
|
|
22 C 2 X 0.42686 0.44619
|
|
23 C 2 Y 0.19172 0.30880
|
|
24 C 2 Z 0.20532 0.33917
|
|
25 C 2 XX 0.01829 0.08518
|
|
26 C 2 YY 0.01002 0.18748
|
|
27 C 2 ZZ 0.01241 0.18530
|
|
28 C 2 XY 0.00787 0.02672
|
|
29 C 2 XZ 0.03101 0.01532
|
|
30 C 2 YZ 0.00000 0.07984
|
|
31 C 3 S 2.00394 1.86959
|
|
32 C 3 S 0.67679 0.48872
|
|
33 C 3 S 0.37805 0.27022
|
|
34 C 3 X 0.51975 0.46988
|
|
35 C 3 Y 0.73433 0.65169
|
|
36 C 3 Z 0.73814 0.65151
|
|
37 C 3 X 0.40853 0.43391
|
|
38 C 3 Y 0.17933 0.34151
|
|
39 C 3 Z 0.11041 0.27864
|
|
40 C 3 XX 0.03822 0.08422
|
|
41 C 3 YY 0.01066 0.20022
|
|
42 C 3 ZZ 0.00725 0.21303
|
|
43 C 3 XY 0.01797 0.01129
|
|
44 C 3 XZ 0.03194 0.04030
|
|
45 C 3 YZ 0.00000 0.07023
|
|
46 C 4 S 2.00394 1.86959
|
|
47 C 4 S 0.67679 0.48872
|
|
48 C 4 S 0.37805 0.27022
|
|
49 C 4 X 0.51975 0.46988
|
|
50 C 4 Y 0.73433 0.65169
|
|
51 C 4 Z 0.73814 0.65151
|
|
52 C 4 X 0.40853 0.43391
|
|
53 C 4 Y 0.17933 0.34151
|
|
54 C 4 Z 0.11041 0.27864
|
|
55 C 4 XX 0.03822 0.08422
|
|
56 C 4 YY 0.01066 0.20022
|
|
57 C 4 ZZ 0.00725 0.21303
|
|
58 C 4 XY 0.01797 0.01129
|
|
59 C 4 XZ 0.03194 0.04030
|
|
60 C 4 YZ 0.00000 0.07023
|
|
61 N 5 S 2.00339 1.89835
|
|
62 N 5 S 0.79946 0.58574
|
|
63 N 5 S 0.79189 0.40664
|
|
64 N 5 X 0.57156 0.52503
|
|
65 N 5 Y 0.73109 0.66922
|
|
66 N 5 Z 0.93140 0.87336
|
|
67 N 5 X 0.48635 0.51322
|
|
68 N 5 Y 0.28211 0.39953
|
|
69 N 5 Z 0.53816 0.56161
|
|
70 N 5 XX 0.01571 0.15299
|
|
71 N 5 YY 0.01315 0.20031
|
|
72 N 5 ZZ 0.00910 0.18067
|
|
73 N 5 XY 0.00788 0.01714
|
|
74 N 5 XZ 0.01519 0.00997
|
|
75 N 5 YZ 0.00000 0.03619
|
|
76 N 6 S 2.00339 1.89835
|
|
77 N 6 S 0.79946 0.58574
|
|
78 N 6 S 0.79189 0.40664
|
|
79 N 6 X 0.57156 0.52503
|
|
80 N 6 Y 0.73109 0.66922
|
|
81 N 6 Z 0.93140 0.87336
|
|
82 N 6 X 0.48635 0.51322
|
|
83 N 6 Y 0.28211 0.39953
|
|
84 N 6 Z 0.53816 0.56161
|
|
85 N 6 XX 0.01571 0.15299
|
|
86 N 6 YY 0.01315 0.20031
|
|
87 N 6 ZZ 0.00910 0.18067
|
|
88 N 6 XY 0.00788 0.01714
|
|
89 N 6 XZ 0.01519 0.00997
|
|
90 N 6 YZ 0.00000 0.03619
|
|
91 H 7 S 0.76186 0.60838
|
|
92 H 7 S 0.15620 0.23753
|
|
93 H 7 X 0.00508 0.01627
|
|
94 H 7 Y 0.02308 0.04349
|
|
95 H 7 Z 0.00334 0.01213
|
|
96 H 8 S 0.76186 0.60838
|
|
97 H 8 S 0.15620 0.23753
|
|
98 H 8 X 0.00508 0.01627
|
|
99 H 8 Y 0.02308 0.04349
|
|
100 H 8 Z 0.00334 0.01213
|
|
101 H 9 S 0.75740 0.59331
|
|
102 H 9 S 0.16700 0.23751
|
|
103 H 9 X 0.00536 0.01632
|
|
104 H 9 Y 0.00929 0.02227
|
|
105 H 9 Z 0.01762 0.03470
|
|
106 H 10 S 0.75740 0.59331
|
|
107 H 10 S 0.16700 0.23751
|
|
108 H 10 X 0.00536 0.01632
|
|
109 H 10 Y 0.00929 0.02227
|
|
110 H 10 Z 0.01762 0.03470
|
|
|
|
----- MULLIKEN ATOMIC OVERLAP POPULATIONS -----
|
|
(OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2)
|
|
|
|
1 2 3 4 5
|
|
|
|
1 4.7733864
|
|
2 0.5591002 4.7733864
|
|
3 0.4970215 -0.0626358 4.5707410
|
|
4 -0.0626358 0.4970215 -0.0244678 4.5707410
|
|
5 -0.0480009 -0.0216078 0.5614941 -0.0928368 6.4710577
|
|
6 -0.0216078 -0.0480009 -0.0928368 0.5614941 0.3404951
|
|
7 -0.0467252 0.0052644 0.4293747 -0.0007536 -0.0214827
|
|
8 0.0052644 -0.0467252 -0.0007536 0.4293747 0.0035954
|
|
9 0.4241456 -0.0379131 -0.0272128 0.0045954 0.0041347
|
|
10 -0.0379131 0.4241456 0.0045954 -0.0272128 -0.0004224
|
|
|
|
6 7 8 9 10
|
|
|
|
6 6.4710577
|
|
7 0.0035954 0.5861324
|
|
8 -0.0214827 0.0000345 0.5861324
|
|
9 -0.0004224 -0.0057965 -0.0000895 0.6031288
|
|
10 0.0041347 -0.0000895 -0.0057965 -0.0079060 0.6031288
|
|
|
|
TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS
|
|
ATOM MULL.POP. CHARGE LOW.POP. CHARGE
|
|
1 C 6.042035 -0.042035 6.073155 -0.073155
|
|
2 C 6.042035 -0.042035 6.073155 -0.073155
|
|
3 C 5.855320 0.144680 6.074957 -0.074957
|
|
4 C 5.855320 0.144680 6.074957 -0.074957
|
|
5 N 7.196426 -0.196426 7.029989 -0.029989
|
|
6 N 7.196426 -0.196426 7.029989 -0.029989
|
|
7 H 0.949554 0.050446 0.917793 0.082207
|
|
8 H 0.949554 0.050446 0.917793 0.082207
|
|
9 H 0.956664 0.043336 0.904106 0.095894
|
|
10 H 0.956664 0.043336 0.904106 0.095894
|
|
|
|
MULLIKEN SPHERICAL HARMONIC POPULATIONS
|
|
ATOM S P D F G H I TOTAL
|
|
1 C 3.12 2.84 0.08 0.00 0.00 0.00 0.00 6.04
|
|
2 C 3.12 2.84 0.08 0.00 0.00 0.00 0.00 6.04
|
|
3 C 3.06 2.69 0.11 0.00 0.00 0.00 0.00 5.86
|
|
4 C 3.06 2.69 0.11 0.00 0.00 0.00 0.00 5.86
|
|
5 N 3.59 3.54 0.06 0.00 0.00 0.00 0.00 7.20
|
|
6 N 3.59 3.54 0.06 0.00 0.00 0.00 0.00 7.20
|
|
7 H 0.92 0.03 0.00 0.00 0.00 0.00 0.00 0.95
|
|
8 H 0.92 0.03 0.00 0.00 0.00 0.00 0.00 0.95
|
|
9 H 0.92 0.03 0.00 0.00 0.00 0.00 0.00 0.96
|
|
10 H 0.92 0.03 0.00 0.00 0.00 0.00 0.00 0.96
|
|
|
|
-------------------------------
|
|
BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050
|
|
-------------------------------
|
|
|
|
BOND BOND BOND
|
|
ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER
|
|
1 2 1.377 1.525 1 3 1.395 1.361 1 6 2.762 0.091
|
|
1 9 1.079 0.981 2 4 1.395 1.361 2 5 2.762 0.091
|
|
2 10 1.079 0.981 3 4 2.638 0.084 3 5 1.332 1.567
|
|
3 7 1.080 0.987 4 6 1.332 1.567 4 8 1.080 0.987
|
|
5 6 1.336 1.305
|
|
|
|
TOTAL BONDED FREE
|
|
ATOM VALENCE VALENCE VALENCE
|
|
1 C 3.947 3.947 -0.000
|
|
2 C 3.947 3.947 -0.000
|
|
3 C 3.995 3.995 -0.000
|
|
4 C 3.995 3.995 0.000
|
|
5 N 2.987 2.987 -0.000
|
|
6 N 2.987 2.987 0.000
|
|
7 H 0.989 0.989 -0.000
|
|
8 H 0.989 0.989 0.000
|
|
9 H 0.985 0.985 -0.000
|
|
10 H 0.985 0.985 -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 -4.289193 4.289193
|
|
...... END OF PROPERTY EVALUATION ......
|
|
STEP CPU TIME = 0.01 TOTAL CPU TIME = 4.4 ( 0.1 MIN)
|
|
TOTAL WALL CLOCK TIME= 4.8 SECONDS, CPU UTILIZATION IS 92.02%
|
|
|
|
---------------------------
|
|
COUPLED CLUSTER CALCULATION
|
|
---------------------------
|
|
CCTYP =CR-CCL
|
|
TOTAL NUMBER OF MOS = 104
|
|
NUMBER OF OCCUPIED MOS = 21
|
|
NUMBER OF FROZEN CORE MOS = 6
|
|
NUMBER OF FROZEN VIRTUAL MOS = 0
|
|
MAXIMUM CC ITERATIONS = 30
|
|
MAXIMUM DIIS ITERATIONS = 5
|
|
CONVERGENCE CRITERION FOR CC = 7
|
|
AMPLITUDE ACCURACY THRESHOLD = 0.0E+00
|
|
|
|
--------------------------------------------
|
|
PARTIAL TWO ELECTRON INTEGRAL TRANSFORMATION
|
|
--------------------------------------------
|
|
|
|
NUMBER OF CORE MOLECULAR ORBITALS = 6
|
|
NUMBER OF OCCUPIED MOLECULAR ORBITALS = 104
|
|
TOTAL NUMBER OF MOLECULAR ORBITALS = 104
|
|
TOTAL NUMBER OF ATOMIC ORBITALS = 110
|
|
THRESHOLD FOR KEEPING TRANSFORMED 2E- INTEGRALS = 1.000E-09
|
|
AO INTEGRALS WILL BE READ IN FROM DISK...
|
|
EVALUATING THE FROZEN CORE ENERGY...
|
|
----- FROZEN CORE ENERGY = -321.5059071956
|
|
|
|
PLAN A: REQUIREMENTS FOR FULLY IN-MEMORY TRANSFORMATION:
|
|
# OF WORDS AVAILABLE = 40000000
|
|
# OF WORDS NEEDED = 65932622
|
|
|
|
PLAN B: REQUIREMENTS FOR THE SEGMENTED TRANSFORMATION:
|
|
MINIMUM= 792272 WORDS FOR 1 MOLECULAR ORBITAL PER PASS
|
|
MAXIMUM= 65932622 WORDS FOR ALL MOLECULAR ORBITALS IN 1 PASS
|
|
( 671550 EXTRA WORDS INCLUDES 1 EXTRA ORBITAL/PASS)
|
|
THIS RUN USES= 33026672 WORDS,
|
|
DISTRIBUTING 2 PASSES EACH CONTAINING 49 ORBITALS OVER 1 PROCESSORS.
|
|
|
|
CHOOSING SEGMENTED PARTIAL TRANSFORMATION...
|
|
PASS # 1 TOOK 2.82 SECONDS.
|
|
PASS # 2 TOOK 3.58 SECONDS.
|
|
TOTAL NUMBER OF TRANSFORMED 2E- INTEGRALS KEPT = 3052895
|
|
... END OF INTEGRAL TRANSFORMATION ...
|
|
STEP CPU TIME = 6.54 TOTAL CPU TIME = 10.9 ( 0.2 MIN)
|
|
TOTAL WALL CLOCK TIME= 11.4 SECONDS, CPU UTILIZATION IS 95.71%
|
|
|
|
CCTYP=CR-CCL CALCULATION REQUIRES CONVERGED GROUND STATE CCSD AMPLTUDES.
|
|
|
|
-----------------------
|
|
COUPLED-CLUSTER PROGRAM
|
|
-----------------------
|
|
|
|
-------------------------------------------------------
|
|
P.PIECUCH, S.A.KUCHARSKI, M.WLOCH, K.KOWALSKI, M.MUSIAL
|
|
-------------------------------------------------------
|
|
|
|
*****************************************************************
|
|
THE FOLLOWING PAPERS SHOULD BE CITED WHEN USING COUPLED-CLUSTER
|
|
OPTIONS:
|
|
|
|
CCTYP = LCCD, CCD, CCSD, CCSD(T)
|
|
P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL,
|
|
COMP. PHYS. COMMUN. 149, 71-96 (2002).
|
|
|
|
CCTYP = R-CC, CR-CC, CCSD(TQ), CR-CC(Q)
|
|
P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL,
|
|
COMP. PHYS. COMMUN. 149, 71-96 (2002);
|
|
K. KOWALSKI AND P. PIECUCH, J. CHEM. PHYS. 113, 18-35 (2000);
|
|
K. KOWALSKI AND P. PIECUCH, J. CHEM. PHYS. 113, 5644-5652 (2000).
|
|
|
|
CCTYP = EOM-CCSD, CR-EOM
|
|
P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL,
|
|
COMP. PHYS. COMMUN. 149, 71-96 (2002);
|
|
K. KOWALSKI AND P. PIECUCH, J. CHEM. PHYS. 120, 1715-1738 (2004);
|
|
M. WLOCH, J.R. GOUR, K. KOWALSKI, AND P. PIECUCH,
|
|
J. CHEM. PHYS. 122, 214107-1 - 214107-15 (2005).
|
|
|
|
CCTYP = CR-CCL
|
|
P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL,
|
|
COMP. PHYS. COMMUN. 149, 71-96 (2002);
|
|
P. PIECUCH AND M. WLOCH, J. CHEM. PHYS. 123,
|
|
224105-1 - 224105-10 (2005).
|
|
|
|
CCTYP = CR-EOML
|
|
P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL,
|
|
COMP. PHYS. COMMUN. 149, 71-96 (2002);
|
|
P. PIECUCH, J. R. GOUR, AND M. WLOCH,
|
|
INT. J. QUANTUM CHEM. 109, 3268-3304 (2009);
|
|
K. KOWALSKI AND P. PIECUCH,
|
|
J. CHEM. PHYS. 120, 1715-1738 (2004).
|
|
|
|
IN ADDITION, THE USE OF CCPRP=.TRUE. IN $CCINP AND/OR THE USE
|
|
OF CCPRPE=.TRUE. IN $EOMINP SHOULD REFERENCE
|
|
|
|
M. WLOCH, J.R. GOUR, K. KOWALSKI, AND P. PIECUCH,
|
|
J. CHEM. PHYS. 122, 214107-1 - 214107-15 (2005).
|
|
*****************************************************************
|
|
|
|
|
|
THE FOLLOWING CALCULATIONS WILL BE PERFORMED:
|
|
CCSD
|
|
|
|
THE FOLLOWING ENERGY WILL BE CONSIDERED THE HIGHEST LEVEL: CCSD
|
|
THE AVAILABLE REPLICATED MEMORY IS 40000000 WORDS.
|
|
CONVERGENCE THRESHOLD: 1.0E-07
|
|
MAXIMUM NUMBER OF ITERATIONS: 30
|
|
|
|
MEMORY TO BE USED IN CC INTEGRAL SORTING IS 39483303 WORDS.
|
|
THE MINIMUM MEMORY TO ACCOMPLISH SORTING IS 9178592 WORDS.
|
|
3052895 NON-ZERO TRANSFORMED 2E- INTEGRALS WERE SORTED INTO FILE 72:
|
|
2174 [IJ|KL] TYPE, 40885 [AJ|KL] TYPE,
|
|
111834 [AB|IJ] TYPE, 205412 [IA|BJ] TYPE,
|
|
1128414 [AB|CI] TYPE, 1564176 [AB|CD] TYPE.
|
|
TRANSFORMED INTEGRAL FILE 9 WAS READ 4 TIMES.
|
|
....... DONE WITH CC INTEGRAL PREPARATION .......
|
|
STEP CPU TIME = 1.72 TOTAL CPU TIME = 12.6 ( 0.2 MIN)
|
|
TOTAL WALL CLOCK TIME= 13.1 SECONDS, CPU UTILIZATION IS 96.19%
|
|
|
|
MEMORY REQUIRED FOR THE CCSD ITERATIONS IS 15690291 WORDS.
|
|
ITER: 1 CCSD CORR. ENERGY: -0.8327984750 CONV.: 1.8587E-02
|
|
ITER: 2 CCSD CORR. ENERGY: -0.8546528180 CONV.: -1.0405E-02
|
|
ITER: 3 CCSD CORR. ENERGY: -0.8555017001 CONV.: -3.1327E-03
|
|
ITER: 4 CCSD CORR. ENERGY: -0.8578220094 CONV.: 1.7087E-02
|
|
ITER: 5 CCSD CORR. ENERGY: -0.8579258751 CONV.: 1.6827E-02
|
|
ITER: 6 CCSD CORR. ENERGY: -0.8593833500 CONV.: 1.3316E-02
|
|
ITER: 7 CCSD CORR. ENERGY: -0.8640540421 CONV.: 1.8426E-03
|
|
ITER: 8 CCSD CORR. ENERGY: -0.8648463885 CONV.: -3.5178E-04
|
|
ITER: 9 CCSD CORR. ENERGY: -0.8648641495 CONV.: -1.0782E-04
|
|
ITER: 10 CCSD CORR. ENERGY: -0.8648774420 CONV.: -5.8230E-05
|
|
ITER: 11 CCSD CORR. ENERGY: -0.8648732918 CONV.: -2.6437E-05
|
|
ITER: 12 CCSD CORR. ENERGY: -0.8648752188 CONV.: -1.1797E-05
|
|
ITER: 13 CCSD CORR. ENERGY: -0.8648742949 CONV.: -7.4383E-06
|
|
ITER: 14 CCSD CORR. ENERGY: -0.8648743306 CONV.: -2.6238E-06
|
|
ITER: 15 CCSD CORR. ENERGY: -0.8648744073 CONV.: -1.1029E-06
|
|
ITER: 16 CCSD CORR. ENERGY: -0.8648744643 CONV.: -1.7349E-07
|
|
ITER: 17 CCSD CORR. ENERGY: -0.8648744940 CONV.: -1.1908E-07
|
|
ITER: 18 CCSD CORR. ENERGY: -0.8648744905 CONV.: -4.0235E-08
|
|
ITER: 19 CCSD CORR. ENERGY: -0.8648744943 CONV.: -4.0235E-08
|
|
|
|
THE CCSD ITERATIONS HAVE CONVERGED
|
|
|
|
MBPT(2) CORRELATION ENERGY: -0.8387405420
|
|
CCSD CORRELATION ENERGY: -0.8648744943
|
|
|
|
T1 DIAGNOSTIC = 0.01129173
|
|
NORM OF THE T1 VECTOR= 0.06184733
|
|
NORM OF THE T2 VECTOR= 0.51924980
|
|
|
|
THE FIVE LARGEST T1 AMPLITUDES ARE:
|
|
T1 AMPLITUDE IS 0.021373 FOR I= 21 -> A= 38
|
|
T1 AMPLITUDE IS 0.016116 FOR I= 20 -> A= 53
|
|
T1 AMPLITUDE IS -0.014211 FOR I= 20 -> A= 36
|
|
T1 AMPLITUDE IS -0.013366 FOR I= 19 -> A= 37
|
|
T1 AMPLITUDE IS -0.013322 FOR I= 19 -> A= 29
|
|
|
|
THE FIVE LARGEST SPIN-UNIQUE T2 AMPLITUDES ARE:
|
|
T2 AMPLITUDE IS -0.091779 FOR I,J= 20 20 -> A,B= 22 22
|
|
T2 AMPLITUDE IS -0.083743 FOR I,J= 21 21 -> A,B= 23 23
|
|
T2 AMPLITUDE IS 0.053923 FOR I,J= 20 21 -> A,B= 23 22
|
|
T2 AMPLITUDE IS -0.042836 FOR I,J= 21 21 -> A,B= 22 22
|
|
T2 AMPLITUDE IS 0.040387 FOR I,J= 17 21 -> A,B= 23 28
|
|
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 = 70.89 TOTAL CPU TIME = 83.5 ( 1.4 MIN)
|
|
TOTAL WALL CLOCK TIME= 84.3 SECONDS, CPU UTILIZATION IS 99.09%
|
|
|
|
SUMMARY OF RESULTS
|
|
|
|
REFERENCE ENERGY: -262.6698734554
|
|
MBPT(2) ENERGY: -263.5086139974 CORR.E= -0.8387405420
|
|
CCSD ENERGY: -263.5347479496 CORR.E= -0.8648744943
|
|
|
|
THE GROUND STATE CCSD HAS CONVERGED, NOW ENTERING THE EOMCCSD PROGRAM TO
|
|
CALCULATE EXCITED STATE(S) AND/OR PROPERTIES AND/OR CR-CC(2,3) ENERGIES...
|
|
|
|
|
|
--------------------------
|
|
EQUATION-OF-MOTION PROGRAM
|
|
--------------------------
|
|
|
|
-------------------------------------------------------
|
|
K.KOWALSKI, M.WLOCH, P.PIECUCH, S.A.KUCHARSKI, M.MUSIAL
|
|
-------------------------------------------------------
|
|
|
|
CARRYING OUT CR-CCL CALCULATION.
|
|
MEMORY REQUIRED FOR EOMCCSD INTERMEDIATES (INTQUA ) IS 10699862 WORDS.
|
|
MEMORY REQUIRED FOR EOMCCSD INTERMEDIATES (INTRIPL) IS 19276667 WORDS.
|
|
MEMORY REQUIRED FOR EOMCCSD INTERMEDIATES (INTRIP ) IS 10979987 WORDS.
|
|
THERE IS ENOUGH MEMORY TO RUN THE MORE EFFICIENT INTRIPL INSTEAD OF INTRIP.
|
|
MEMORY REQUIRED FOR EOMCCSD INTERMEDIATES (INTRIH ) IS 11260112 WORDS.
|
|
MEMORY USAGE BY WDEX: 10699862 NEEDED, 39999902 AVAILABLE
|
|
MEMORY USAGE BY INTQUAT2: 13799912 NEEDED, 39999902 AVAILABLE
|
|
MEMORY USAGE BY BAR3: 3447405 NEEDED, 39999902 AVAILABLE
|
|
MEMORY USAGE BY DENR3: 2196367 NEEDED, 39999902 AVAILABLE
|
|
MEMORY USAGE BY DENCI3: 2189155 NEEDED, 39999902 AVAILABLE
|
|
MEMORY USAGE BY EXTIB: 4651320 NEEDED, 39999902 AVAILABLE
|
|
MEMORY USAGE BY LAMBDIIS: 21561973 NEEDED, 39999902 AVAILABLE
|
|
|
|
SOLVING FOR THE GROUND STATE'S LAMBDA VECTOR (LEFT EIGENSTATE) USING DIIS
|
|
|
|
ITR CONVERG.
|
|
1 0.031566936
|
|
2 0.006283690
|
|
3 0.002380285
|
|
4 0.000711533
|
|
5 0.000306909
|
|
6 0.000150660
|
|
7 0.000061010
|
|
8 0.000021660
|
|
9 0.000011428
|
|
10 0.000006421
|
|
11 0.000002545
|
|
12 0.000000776
|
|
13 0.000000308
|
|
14 0.000000160
|
|
15 0.000000062
|
|
SYMMETRY OF THE GROUND STATE LEFT EIGENSTATE: A
|
|
THE LARGEST LA1 AND LA2 AMPLITUDES FOR THIS ROOT ARE
|
|
LA2= -0.0863428078 FOR I,J -> A,B = 14 14 16 16
|
|
LA2= 0.0511218552 FOR I,J -> A,B = 15 14 16 17
|
|
LA2= 0.0511218552 FOR I,J -> A,B = 14 15 17 16
|
|
LA2= -0.0793396472 FOR I,J -> A,B = 15 15 17 17
|
|
MEMORY USAGE BY DAVPR: 15356827 NEEDED, 39999902 AVAILABLE
|
|
MEMORY USAGE BY D.M. CALC.: 6890406 NEEDED, 39999902 AVAILABLE
|
|
|
|
|
|
GROUND STATE CCSD PROPERTIES
|
|
----------------------------
|
|
|
|
X-COMPONENT Y-COMPONENT Z-COMPONENT
|
|
----------- ----------- -----------
|
|
---------------------------------------------------------------------
|
|
CCSD DIPOLE MOM. -0.000000000 0.000000000 -1.538180902
|
|
---------------------------------------------------------------------
|
|
THE LEFT/RIGHT NATURAL ORBITALS HAVE OCCUPATION NUMBERS
|
|
1.9817 1.9762 1.9773 1.9689 1.9683 1.9664 1.9576 1.9611 1.9598 1.9603
|
|
1.9452 1.9520 1.9521 1.9145 1.9147 0.0818 0.0679 0.0234 0.0203 0.0194
|
|
0.0164 0.0393 0.0292 0.0297 0.0254 0.0355 0.0231 0.0087 0.0103 0.0077
|
|
0.0001 0.0076 0.0077 0.0075 0.0010 0.0106 0.0002 0.0036 0.0002 0.0133
|
|
0.0180 0.0001 0.0006 0.0065 0.0083 0.0031 0.0051 0.0061 0.0031 0.0080
|
|
0.0055 0.0050 0.0044 0.0033 0.0030 0.0065 0.0002 0.0058 0.0023 0.0024
|
|
0.0017 0.0054 0.0004 0.0012 0.0011 0.0003 0.0009 0.0021 0.0011 0.0008
|
|
0.0006 0.0008 0.0017 0.0001 0.0020 0.0017 0.0005 0.0028 0.0014 0.0006
|
|
0.0021 0.0005 0.0002 0.0035 0.0012 0.0007 0.0009 0.0014 0.0002 0.0001
|
|
0.0011 0.0005 0.0004 0.0004 0.0034 0.0011 0.0003 0.0113
|
|
THERE ARE 12.00 UNCORRELATED E- IN FILLED ORBITALS
|
|
THERE ARE 29.36 REAL E- IN PRINCIPAL NATURAL ORBITALS ( 0.0 IMAG. E-)
|
|
THERE ARE 0.64 REAL E- IN SECONDARY NATURAL ORBITALS ( 0.0 IMAG. E-)
|
|
SAVING DENSITY MATRIX FOR STATE IROOT= 1 0 FOR PROPERTIES.
|
|
|
|
RIGHT EOM-CC NATURAL ORBITALS
|
|
-----------------------------
|
|
NOTE: LEFT NATURAL ORBITALS ARE NOT IDENTICAL TO THE RIGHT,
|
|
BUT ARE NOT PRINTED OUT.
|
|
|
|
1 2 3 4 5
|
|
2.0000 2.0000 2.0000 2.0000 2.0000
|
|
A A A A A
|
|
1 C 1 S -0.000032 -0.000141 0.031630 0.034650 0.707564
|
|
2 C 1 S -0.000080 -0.000237 0.000135 -0.000133 0.002990
|
|
3 C 1 S -0.000654 0.004049 -0.002179 0.001545 -0.005369
|
|
4 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
5 C 1 Y -0.000081 0.000046 -0.000036 -0.000131 0.000051
|
|
6 C 1 Z -0.000160 0.000043 -0.000066 -0.000076 -0.000014
|
|
7 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
8 C 1 Y 0.000753 -0.002110 0.003302 0.000710 -0.000327
|
|
9 C 1 Z -0.000976 0.001610 0.000252 0.000392 -0.000936
|
|
10 C 1 XX -0.000015 -0.000034 0.000392 0.000188 -0.000208
|
|
11 C 1 YY 0.000155 -0.000094 -0.000200 0.000000 0.000047
|
|
12 C 1 ZZ -0.000140 0.000129 -0.000192 -0.000188 0.000161
|
|
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 0.000031 -0.000049 -0.000037 -0.000063 -0.000063
|
|
16 C 2 S -0.000032 0.000141 -0.031630 0.034650 0.707564
|
|
17 C 2 S -0.000080 0.000237 -0.000135 -0.000133 0.002990
|
|
18 C 2 S -0.000654 -0.004049 0.002179 0.001545 -0.005369
|
|
19 C 2 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
20 C 2 Y 0.000081 0.000046 -0.000036 0.000131 -0.000051
|
|
21 C 2 Z -0.000160 -0.000043 0.000066 -0.000076 -0.000014
|
|
22 C 2 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
23 C 2 Y -0.000753 -0.002110 0.003302 -0.000710 0.000327
|
|
24 C 2 Z -0.000976 -0.001610 -0.000252 0.000392 -0.000936
|
|
25 C 2 XX -0.000015 0.000034 -0.000392 0.000188 -0.000208
|
|
26 C 2 YY 0.000155 0.000094 0.000200 0.000000 0.000047
|
|
27 C 2 ZZ -0.000140 -0.000129 0.000192 -0.000188 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 -0.000031 -0.000049 -0.000037 0.000063 0.000063
|
|
31 C 3 S -0.000060 -0.000135 0.707875 0.707560 -0.035165
|
|
32 C 3 S -0.000203 -0.000145 0.003098 0.002782 -0.000438
|
|
33 C 3 S 0.003223 -0.003709 -0.003295 -0.003920 0.002363
|
|
34 C 3 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
35 C 3 Y 0.000136 0.000074 -0.000214 -0.000084 0.000017
|
|
36 C 3 Z -0.000044 -0.000012 0.000229 0.000188 0.000041
|
|
37 C 3 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
38 C 3 Y -0.002511 0.002373 -0.000716 -0.000526 -0.001035
|
|
39 C 3 Z 0.000932 -0.000765 0.002375 0.001469 -0.000902
|
|
40 C 3 XX -0.000057 -0.000168 -0.000559 -0.000590 0.000176
|
|
41 C 3 YY 0.000268 -0.000108 0.000160 0.000274 -0.000050
|
|
42 C 3 ZZ -0.000210 0.000276 0.000399 0.000316 -0.000126
|
|
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 0.000360 -0.000322 -0.000006 -0.000020 -0.000041
|
|
46 C 4 S -0.000060 0.000135 -0.707875 0.707560 -0.035165
|
|
47 C 4 S -0.000203 0.000145 -0.003098 0.002782 -0.000438
|
|
48 C 4 S 0.003223 0.003709 0.003295 -0.003920 0.002363
|
|
49 C 4 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
50 C 4 Y -0.000136 0.000074 -0.000214 0.000084 -0.000017
|
|
51 C 4 Z -0.000044 0.000012 -0.000229 0.000188 0.000041
|
|
52 C 4 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
53 C 4 Y 0.002511 0.002373 -0.000716 0.000526 0.001035
|
|
54 C 4 Z 0.000932 0.000765 -0.002375 0.001469 -0.000902
|
|
55 C 4 XX -0.000057 0.000168 0.000559 -0.000590 0.000176
|
|
56 C 4 YY 0.000268 0.000108 -0.000160 0.000274 -0.000050
|
|
57 C 4 ZZ -0.000210 -0.000276 -0.000399 0.000316 -0.000126
|
|
58 C 4 XY 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
59 C 4 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
60 C 4 YZ -0.000360 -0.000322 -0.000006 0.000020 0.000041
|
|
61 N 5 S 0.708299 -0.708326 0.000033 -0.000066 0.000011
|
|
62 N 5 S 0.001942 -0.001898 0.000449 0.000278 -0.000008
|
|
63 N 5 S -0.005309 0.007402 -0.001790 -0.001209 -0.000164
|
|
64 N 5 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
65 N 5 Y -0.000861 0.000759 0.000112 -0.000004 -0.000011
|
|
66 N 5 Z -0.001461 0.001432 -0.000105 -0.000043 0.000010
|
|
67 N 5 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
68 N 5 Y 0.000261 -0.000993 -0.001241 -0.000534 0.000133
|
|
69 N 5 Z 0.001842 -0.002397 0.001531 0.000538 0.000109
|
|
70 N 5 XX -0.000000 0.000392 0.000260 0.000176 -0.000054
|
|
71 N 5 YY -0.000200 -0.000437 -0.000135 -0.000048 0.000016
|
|
72 N 5 ZZ 0.000201 0.000045 -0.000124 -0.000129 0.000038
|
|
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 -0.000045 0.000128 0.000087 0.000166 -0.000008
|
|
76 N 6 S 0.708299 0.708326 -0.000033 -0.000066 0.000011
|
|
77 N 6 S 0.001942 0.001898 -0.000449 0.000278 -0.000008
|
|
78 N 6 S -0.005309 -0.007402 0.001790 -0.001209 -0.000164
|
|
79 N 6 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
80 N 6 Y 0.000861 0.000759 0.000112 0.000004 0.000011
|
|
81 N 6 Z -0.001461 -0.001432 0.000105 -0.000043 0.000010
|
|
82 N 6 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
83 N 6 Y -0.000261 -0.000993 -0.001241 0.000534 -0.000133
|
|
84 N 6 Z 0.001842 0.002397 -0.001531 0.000538 0.000109
|
|
85 N 6 XX -0.000000 -0.000392 -0.000260 0.000176 -0.000054
|
|
86 N 6 YY -0.000200 0.000437 0.000135 -0.000048 0.000016
|
|
87 N 6 ZZ 0.000201 -0.000045 0.000124 -0.000129 0.000038
|
|
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 0.000045 0.000128 0.000087 -0.000166 0.000008
|
|
91 H 7 S -0.000053 0.000010 -0.000222 -0.000251 0.000076
|
|
92 H 7 S 0.000740 -0.000491 0.000840 0.001077 0.000371
|
|
93 H 7 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
94 H 7 Y 0.000135 -0.000093 0.000358 0.000350 -0.000091
|
|
95 H 7 Z -0.000161 0.000116 -0.000129 -0.000111 -0.000003
|
|
96 H 8 S -0.000053 -0.000010 0.000222 -0.000251 0.000076
|
|
97 H 8 S 0.000740 0.000491 -0.000840 0.001077 0.000371
|
|
98 H 8 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
99 H 8 Y -0.000135 -0.000093 0.000358 -0.000350 0.000091
|
|
100 H 8 Z -0.000161 -0.000116 0.000129 -0.000111 -0.000003
|
|
101 H 9 S -0.000111 0.000051 0.000011 -0.000063 -0.000271
|
|
102 H 9 S -0.000395 0.000642 -0.000336 0.000091 0.000783
|
|
103 H 9 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
104 H 9 Y -0.000049 0.000097 -0.000135 -0.000063 0.000154
|
|
105 H 9 Z 0.000017 -0.000024 0.000082 0.000077 -0.000243
|
|
106 H 10 S -0.000111 -0.000051 -0.000011 -0.000063 -0.000271
|
|
107 H 10 S -0.000395 -0.000642 0.000336 0.000091 0.000783
|
|
108 H 10 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
109 H 10 Y 0.000049 0.000097 -0.000135 0.000063 -0.000154
|
|
110 H 10 Z 0.000017 0.000024 -0.000082 0.000077 -0.000243
|
|
|
|
6 7 8 9 10
|
|
2.0000 1.9817 1.9773 1.9762 1.9689
|
|
A A A A A
|
|
1 C 1 S 0.708225 -0.006447 -0.016704 0.006241 0.009370
|
|
2 C 1 S 0.003539 0.107111 0.247286 -0.090873 -0.194392
|
|
3 C 1 S -0.009606 0.073810 0.117900 -0.044966 -0.153806
|
|
4 C 1 X 0.000000 -0.000000 -0.000000 0.000000 0.000000
|
|
5 C 1 Y -0.000036 -0.013727 -0.050138 -0.061147 -0.124238
|
|
6 C 1 Z 0.000004 0.043198 0.008133 -0.040895 0.009933
|
|
7 C 1 X 0.000000 0.000000 -0.000000 -0.000000 -0.000000
|
|
8 C 1 Y 0.002034 0.001440 -0.027310 -0.029679 -0.011143
|
|
9 C 1 Z -0.001914 0.016896 -0.001556 -0.023707 -0.012479
|
|
10 C 1 XX -0.000720 -0.005007 -0.009851 0.003563 0.002699
|
|
11 C 1 YY 0.000339 0.001812 0.012086 0.005458 0.005815
|
|
12 C 1 ZZ 0.000381 0.003195 -0.002236 -0.009021 -0.008513
|
|
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 -0.000280 0.002653 0.002897 -0.008668 -0.002883
|
|
16 C 2 S -0.708225 -0.006447 -0.016704 -0.006241 -0.009370
|
|
17 C 2 S -0.003539 0.107111 0.247286 0.090873 0.194392
|
|
18 C 2 S 0.009606 0.073810 0.117900 0.044966 0.153806
|
|
19 C 2 X 0.000000 -0.000000 -0.000000 -0.000000 -0.000000
|
|
20 C 2 Y -0.000036 0.013727 0.050138 -0.061147 -0.124238
|
|
21 C 2 Z -0.000004 0.043198 0.008133 0.040895 -0.009933
|
|
22 C 2 X 0.000000 0.000000 -0.000000 0.000000 0.000000
|
|
23 C 2 Y 0.002034 -0.001440 0.027310 -0.029679 -0.011143
|
|
24 C 2 Z 0.001914 0.016896 -0.001556 0.023707 0.012479
|
|
25 C 2 XX 0.000720 -0.005007 -0.009851 -0.003563 -0.002699
|
|
26 C 2 YY -0.000339 0.001812 0.012086 -0.005458 -0.005815
|
|
27 C 2 ZZ -0.000381 0.003195 -0.002236 0.009021 0.008513
|
|
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 -0.000280 -0.002653 -0.002897 -0.008668 -0.002883
|
|
31 C 3 S -0.031888 -0.009650 -0.003547 0.014955 0.000792
|
|
32 C 3 S -0.000313 0.151977 0.085780 -0.227446 -0.061589
|
|
33 C 3 S 0.002727 0.056179 0.050312 -0.116069 -0.029949
|
|
34 C 3 X 0.000000 -0.000000 -0.000000 0.000000 -0.000000
|
|
35 C 3 Y 0.000002 -0.040367 -0.032606 -0.010662 -0.001368
|
|
36 C 3 Z 0.000048 0.032018 -0.096034 -0.030634 0.164449
|
|
37 C 3 X 0.000000 -0.000000 -0.000000 0.000000 0.000000
|
|
38 C 3 Y -0.001310 0.003510 -0.001964 0.010232 -0.011759
|
|
39 C 3 Z -0.000616 0.008273 -0.047928 0.001701 0.051056
|
|
40 C 3 XX 0.000297 -0.007267 -0.004270 0.009565 -0.000010
|
|
41 C 3 YY -0.000208 -0.004730 0.004900 0.004666 -0.000968
|
|
42 C 3 ZZ -0.000089 0.011997 -0.000630 -0.014231 0.000977
|
|
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 -0.000159 -0.007208 0.013040 0.006648 -0.013299
|
|
46 C 4 S 0.031888 -0.009650 -0.003547 -0.014955 -0.000792
|
|
47 C 4 S 0.000313 0.151977 0.085780 0.227446 0.061589
|
|
48 C 4 S -0.002727 0.056179 0.050312 0.116069 0.029949
|
|
49 C 4 X 0.000000 -0.000000 -0.000000 -0.000000 0.000000
|
|
50 C 4 Y 0.000002 0.040367 0.032606 -0.010662 -0.001368
|
|
51 C 4 Z -0.000048 0.032018 -0.096034 0.030634 -0.164449
|
|
52 C 4 X 0.000000 -0.000000 -0.000000 -0.000000 -0.000000
|
|
53 C 4 Y -0.001310 -0.003510 0.001964 0.010232 -0.011759
|
|
54 C 4 Z 0.000616 0.008273 -0.047928 -0.001701 -0.051056
|
|
55 C 4 XX -0.000297 -0.007267 -0.004270 -0.009565 0.000010
|
|
56 C 4 YY 0.000208 -0.004730 0.004900 -0.004666 0.000968
|
|
57 C 4 ZZ 0.000089 0.011997 -0.000630 0.014231 -0.000977
|
|
58 C 4 XY 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
59 C 4 XZ 0.000000 -0.000000 -0.000000 -0.000000 -0.000000
|
|
60 C 4 YZ -0.000159 0.007208 -0.013040 0.006648 -0.013299
|
|
61 N 5 S 0.000070 -0.007825 0.001435 0.002234 0.002299
|
|
62 N 5 S 0.000112 0.268618 -0.161968 -0.195292 0.194326
|
|
63 N 5 S -0.000928 0.226251 -0.142193 -0.184023 0.200225
|
|
64 N 5 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
65 N 5 Y -0.000009 -0.014768 0.006199 -0.093807 0.089343
|
|
66 N 5 Z -0.000005 -0.008662 -0.086179 0.036298 0.031145
|
|
67 N 5 X 0.000000 0.000000 0.000000 -0.000000 -0.000000
|
|
68 N 5 Y 0.000291 0.015518 -0.011766 -0.044191 0.037661
|
|
69 N 5 Z 0.000249 0.017556 -0.058282 -0.006695 0.054449
|
|
70 N 5 XX -0.000017 -0.008808 0.000607 0.001347 0.002972
|
|
71 N 5 YY -0.000025 0.010756 -0.010584 0.007469 -0.003396
|
|
72 N 5 ZZ 0.000042 -0.001948 0.009977 -0.008816 0.000424
|
|
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 0.000018 -0.004493 0.004936 0.009722 -0.004674
|
|
76 N 6 S -0.000070 -0.007825 0.001435 -0.002234 -0.002299
|
|
77 N 6 S -0.000112 0.268618 -0.161968 0.195292 -0.194326
|
|
78 N 6 S 0.000928 0.226251 -0.142193 0.184023 -0.200225
|
|
79 N 6 X 0.000000 0.000000 0.000000 -0.000000 -0.000000
|
|
80 N 6 Y -0.000009 0.014768 -0.006199 -0.093807 0.089343
|
|
81 N 6 Z 0.000005 -0.008662 -0.086179 -0.036298 -0.031145
|
|
82 N 6 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
83 N 6 Y 0.000291 -0.015518 0.011766 -0.044191 0.037661
|
|
84 N 6 Z -0.000249 0.017556 -0.058282 0.006695 -0.054449
|
|
85 N 6 XX 0.000017 -0.008808 0.000607 -0.001347 -0.002972
|
|
86 N 6 YY 0.000025 0.010756 -0.010584 -0.007469 0.003396
|
|
87 N 6 ZZ -0.000042 -0.001948 0.009977 0.008816 -0.000424
|
|
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 0.000018 0.004493 -0.004936 0.009722 -0.004674
|
|
91 H 7 S 0.000175 0.043422 0.023808 -0.123044 -0.026726
|
|
92 H 7 S 0.000306 -0.002665 0.005008 -0.028970 0.005157
|
|
93 H 7 X 0.000000 0.000000 0.000000 -0.000000 -0.000000
|
|
94 H 7 Y -0.000122 -0.008273 -0.002023 0.014886 0.003028
|
|
95 H 7 Z 0.000017 0.000531 -0.002091 0.001164 0.002352
|
|
96 H 8 S -0.000175 0.043422 0.023808 0.123044 0.026726
|
|
97 H 8 S -0.000306 -0.002665 0.005008 0.028970 -0.005157
|
|
98 H 8 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
99 H 8 Y -0.000122 0.008273 0.002023 0.014886 0.003028
|
|
100 H 8 Z -0.000017 0.000531 -0.002091 -0.001164 -0.002352
|
|
101 H 9 S -0.000574 0.023931 0.108610 -0.043620 -0.168329
|
|
102 H 9 S 0.000154 -0.000823 0.019965 -0.003762 -0.049939
|
|
103 H 9 X 0.000000 0.000000 -0.000000 -0.000000 0.000000
|
|
104 H 9 Y 0.000268 -0.001900 -0.008433 0.001543 0.007341
|
|
105 H 9 Z -0.000458 0.003817 0.011513 -0.005859 -0.014751
|
|
106 H 10 S 0.000574 0.023931 0.108610 0.043620 0.168329
|
|
107 H 10 S -0.000154 -0.000823 0.019965 0.003762 0.049939
|
|
108 H 10 X 0.000000 0.000000 -0.000000 0.000000 -0.000000
|
|
109 H 10 Y 0.000268 0.001900 0.008433 0.001543 0.007341
|
|
110 H 10 Z 0.000458 0.003817 0.011513 0.005859 0.014751
|
|
|
|
11 12 13 14 15
|
|
1.9683 1.9664 1.9611 1.9603 1.9598
|
|
A A A A A
|
|
1 C 1 S -0.007012 0.001415 -0.004044 -0.000237 -0.002130
|
|
2 C 1 S 0.125575 0.002219 0.110884 0.060109 0.009380
|
|
3 C 1 S 0.130631 -0.021392 0.158912 0.080837 0.013931
|
|
4 C 1 X -0.000000 0.000000 -0.000000 -0.000000 0.000000
|
|
5 C 1 Y -0.068242 -0.097708 0.054141 -0.152162 0.029598
|
|
6 C 1 Z -0.141977 0.090340 -0.057145 0.249882 -0.246597
|
|
7 C 1 X -0.000000 -0.000000 -0.000000 -0.000000 0.000000
|
|
8 C 1 Y -0.006912 -0.040325 0.000072 -0.021694 0.067944
|
|
9 C 1 Z -0.027960 0.037469 0.010965 0.092336 -0.048697
|
|
10 C 1 XX -0.001138 -0.001448 0.001548 -0.001788 0.001157
|
|
11 C 1 YY 0.009505 -0.002632 -0.013669 0.009778 0.006795
|
|
12 C 1 ZZ -0.008367 0.004080 0.012122 -0.007990 -0.007951
|
|
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 -0.002820 -0.008175 -0.016471 -0.000027 -0.025555
|
|
16 C 2 S -0.007012 0.001415 0.004044 -0.000237 0.002130
|
|
17 C 2 S 0.125575 0.002219 -0.110884 0.060109 -0.009380
|
|
18 C 2 S 0.130631 -0.021392 -0.158912 0.080837 -0.013931
|
|
19 C 2 X -0.000000 0.000000 0.000000 -0.000000 -0.000000
|
|
20 C 2 Y 0.068242 0.097708 0.054141 0.152162 0.029598
|
|
21 C 2 Z -0.141977 0.090340 0.057145 0.249882 0.246597
|
|
22 C 2 X -0.000000 -0.000000 0.000000 -0.000000 -0.000000
|
|
23 C 2 Y 0.006912 0.040325 0.000072 0.021694 0.067944
|
|
24 C 2 Z -0.027960 0.037469 -0.010965 0.092336 0.048697
|
|
25 C 2 XX -0.001138 -0.001448 -0.001548 -0.001788 -0.001157
|
|
26 C 2 YY 0.009505 -0.002632 0.013669 0.009778 -0.006795
|
|
27 C 2 ZZ -0.008367 0.004080 -0.012122 -0.007990 0.007951
|
|
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 0.002820 0.008175 -0.016471 0.000027 -0.025555
|
|
31 C 3 S 0.004869 0.004013 0.002603 -0.000226 -0.001691
|
|
32 C 3 S -0.198899 -0.068976 -0.082045 0.004698 -0.142621
|
|
33 C 3 S -0.130582 -0.087805 -0.099828 0.011075 -0.139200
|
|
34 C 3 X 0.000000 0.000000 -0.000000 -0.000000 0.000000
|
|
35 C 3 Y -0.019855 -0.239441 -0.253318 0.014478 0.213792
|
|
36 C 3 Z -0.029012 0.018374 0.032611 -0.163481 0.066014
|
|
37 C 3 X -0.000000 0.000000 -0.000000 -0.000000 0.000000
|
|
38 C 3 Y 0.000551 -0.056358 -0.067539 -0.012089 0.073581
|
|
39 C 3 Z 0.033768 -0.007739 0.032673 0.013976 0.066347
|
|
40 C 3 XX 0.004294 -0.003586 -0.004272 0.001033 0.000159
|
|
41 C 3 YY -0.010588 0.008848 -0.017553 0.001064 -0.005331
|
|
42 C 3 ZZ 0.006294 -0.005262 0.021825 -0.002096 0.005172
|
|
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 0.005653 -0.007165 -0.010843 0.026595 -0.002515
|
|
46 C 4 S 0.004869 0.004013 -0.002603 -0.000226 0.001691
|
|
47 C 4 S -0.198899 -0.068976 0.082045 0.004698 0.142621
|
|
48 C 4 S -0.130582 -0.087805 0.099828 0.011075 0.139200
|
|
49 C 4 X 0.000000 0.000000 0.000000 -0.000000 -0.000000
|
|
50 C 4 Y 0.019855 0.239441 -0.253318 -0.014478 0.213792
|
|
51 C 4 Z -0.029012 0.018374 -0.032611 -0.163481 -0.066014
|
|
52 C 4 X -0.000000 0.000000 0.000000 -0.000000 -0.000000
|
|
53 C 4 Y -0.000551 0.056358 -0.067539 0.012089 0.073581
|
|
54 C 4 Z 0.033768 -0.007739 -0.032673 0.013976 -0.066347
|
|
55 C 4 XX 0.004294 -0.003586 0.004272 0.001033 -0.000159
|
|
56 C 4 YY -0.010588 0.008848 0.017553 0.001064 0.005331
|
|
57 C 4 ZZ 0.006294 -0.005262 -0.021825 -0.002096 -0.005172
|
|
58 C 4 XY -0.000000 -0.000000 -0.000000 -0.000000 0.000000
|
|
59 C 4 XZ 0.000000 0.000000 -0.000000 0.000000 -0.000000
|
|
60 C 4 YZ -0.005653 0.007165 -0.010843 -0.026595 -0.002515
|
|
61 N 5 S 0.002105 -0.002283 0.002261 0.002400 0.002479
|
|
62 N 5 S 0.082800 0.024554 0.147901 -0.029206 0.062888
|
|
63 N 5 S 0.106942 -0.013795 0.179037 -0.012896 0.096997
|
|
64 N 5 X -0.000000 0.000000 -0.000000 -0.000000 0.000000
|
|
65 N 5 Y -0.033372 -0.119499 0.040407 0.047498 0.047852
|
|
66 N 5 Z 0.203996 -0.177703 -0.035836 0.240703 0.182091
|
|
67 N 5 X -0.000000 -0.000000 -0.000000 -0.000000 -0.000000
|
|
68 N 5 Y 0.007401 -0.057227 -0.002445 0.032598 0.041995
|
|
69 N 5 Z 0.115944 -0.110869 0.004442 0.158221 0.126804
|
|
70 N 5 XX 0.005876 -0.009534 0.003275 0.008711 0.006980
|
|
71 N 5 YY 0.009128 0.000344 -0.011862 -0.000622 0.008415
|
|
72 N 5 ZZ -0.015003 0.009190 0.008587 -0.008089 -0.015395
|
|
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 -0.004564 0.017430 0.001261 -0.012119 0.003948
|
|
76 N 6 S 0.002105 -0.002283 -0.002261 0.002400 -0.002479
|
|
77 N 6 S 0.082800 0.024554 -0.147901 -0.029206 -0.062888
|
|
78 N 6 S 0.106942 -0.013795 -0.179037 -0.012896 -0.096997
|
|
79 N 6 X -0.000000 0.000000 0.000000 -0.000000 -0.000000
|
|
80 N 6 Y 0.033372 0.119499 0.040407 -0.047498 0.047852
|
|
81 N 6 Z 0.203996 -0.177703 0.035836 0.240703 -0.182091
|
|
82 N 6 X -0.000000 -0.000000 0.000000 -0.000000 0.000000
|
|
83 N 6 Y -0.007401 0.057227 -0.002445 -0.032598 0.041995
|
|
84 N 6 Z 0.115944 -0.110869 -0.004442 0.158221 -0.126804
|
|
85 N 6 XX 0.005876 -0.009534 -0.003275 0.008711 -0.006980
|
|
86 N 6 YY 0.009128 0.000344 0.011862 -0.000622 -0.008415
|
|
87 N 6 ZZ -0.015003 0.009190 -0.008587 -0.008089 0.015395
|
|
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 0.004564 -0.017430 0.001261 0.012119 0.003948
|
|
91 H 7 S -0.137306 -0.206109 -0.258184 0.003076 0.091992
|
|
92 H 7 S -0.039126 -0.053518 -0.088693 0.006140 0.045150
|
|
93 H 7 X -0.000000 -0.000000 0.000000 -0.000000 -0.000000
|
|
94 H 7 Y 0.011839 0.017446 0.016046 0.000489 -0.003824
|
|
95 H 7 Z 0.000225 0.003865 0.003265 -0.005968 -0.000291
|
|
96 H 8 S -0.137306 -0.206109 0.258184 0.003076 -0.091992
|
|
97 H 8 S -0.039126 -0.053518 0.088693 0.006140 -0.045150
|
|
98 H 8 X -0.000000 -0.000000 -0.000000 -0.000000 0.000000
|
|
99 H 8 Y -0.011839 -0.017446 0.016046 -0.000489 -0.003824
|
|
100 H 8 Z 0.000225 0.003865 -0.003265 -0.005968 0.000291
|
|
101 H 9 S 0.127819 -0.081358 0.138848 -0.209594 0.200937
|
|
102 H 9 S 0.025560 -0.006812 0.056380 -0.085645 0.076411
|
|
103 H 9 X -0.000000 0.000000 0.000000 0.000000 -0.000000
|
|
104 H 9 Y -0.008671 0.003421 -0.003843 0.004700 -0.010207
|
|
105 H 9 Z 0.009415 -0.006156 0.008242 -0.010660 0.006103
|
|
106 H 10 S 0.127819 -0.081358 -0.138848 -0.209594 -0.200937
|
|
107 H 10 S 0.025560 -0.006812 -0.056380 -0.085645 -0.076411
|
|
108 H 10 X -0.000000 0.000000 -0.000000 0.000000 0.000000
|
|
109 H 10 Y 0.008671 -0.003421 -0.003843 -0.004700 -0.010207
|
|
110 H 10 Z 0.009415 -0.006156 -0.008242 -0.010660 -0.006103
|
|
|
|
16 17 18 19 20
|
|
1.9576 1.9521 1.9520 1.9452 1.9147
|
|
A A A A A
|
|
1 C 1 S -0.000707 -0.001140 0.000646 0.000000 0.000000
|
|
2 C 1 S -0.028013 -0.061465 -0.001107 0.000000 0.000000
|
|
3 C 1 S 0.004546 -0.019138 -0.041621 0.000000 -0.000000
|
|
4 C 1 X -0.000000 0.000000 -0.000000 0.225497 0.149506
|
|
5 C 1 Y 0.348162 -0.045513 -0.151469 0.000000 0.000000
|
|
6 C 1 Z 0.103347 -0.181821 -0.047683 0.000000 0.000000
|
|
7 C 1 X -0.000000 0.000000 -0.000000 0.126203 0.101727
|
|
8 C 1 Y 0.126768 -0.128348 -0.088094 0.000000 0.000000
|
|
9 C 1 Z 0.045162 -0.103617 -0.017433 0.000000 0.000000
|
|
10 C 1 XX -0.000809 -0.001118 -0.000258 -0.000000 -0.000000
|
|
11 C 1 YY -0.014076 -0.000913 0.012287 0.000000 -0.000000
|
|
12 C 1 ZZ 0.014886 0.002031 -0.012030 0.000000 0.000000
|
|
13 C 1 XY 0.000000 -0.000000 0.000000 -0.008839 0.017354
|
|
14 C 1 XZ -0.000000 0.000000 0.000000 0.012740 0.016727
|
|
15 C 1 YZ 0.001223 -0.023158 0.006821 -0.000000 0.000000
|
|
16 C 2 S -0.000707 0.001140 0.000646 -0.000000 -0.000000
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17 C 2 S -0.028013 0.061465 -0.001107 0.000000 -0.000000
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18 C 2 S 0.004546 0.019138 -0.041621 0.000000 0.000000
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20 C 2 Y -0.348162 -0.045513 0.151469 -0.000000 0.000000
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22 C 2 X -0.000000 -0.000000 -0.000000 0.126203 -0.101727
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23 C 2 Y -0.126768 -0.128348 0.088094 -0.000000 0.000000
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24 C 2 Z 0.045162 0.103617 -0.017433 0.000000 -0.000000
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25 C 2 XX -0.000809 0.001118 -0.000258 -0.000000 0.000000
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26 C 2 YY -0.014076 0.000913 0.012287 0.000000 0.000000
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27 C 2 ZZ 0.014886 -0.002031 -0.012030 0.000000 -0.000000
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28 C 2 XY -0.000000 -0.000000 -0.000000 0.008839 0.017354
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31 C 3 S -0.000446 0.005045 -0.000528 0.000000 0.000000
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32 C 3 S 0.016487 0.061787 -0.041443 -0.000000 0.000000
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33 C 3 S -0.003812 0.050969 -0.048977 -0.000000 -0.000000
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34 C 3 X -0.000000 -0.000000 0.000000 0.218884 0.337854
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35 C 3 Y -0.060672 -0.019135 0.177251 -0.000000 -0.000000
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36 C 3 Z -0.231035 0.281310 -0.044461 -0.000000 -0.000000
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37 C 3 X -0.000000 -0.000000 0.000000 0.118874 0.236534
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38 C 3 Y -0.015801 0.034633 0.099659 0.000000 -0.000000
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39 C 3 Z -0.060100 -0.000990 -0.064364 -0.000000 0.000000
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40 C 3 XX 0.001891 0.000382 0.003426 -0.000000 -0.000000
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41 C 3 YY -0.007685 0.008635 0.030552 0.000000 -0.000000
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42 C 3 ZZ 0.005793 -0.009017 -0.033978 -0.000000 0.000000
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43 C 3 XY -0.000000 -0.000000 0.000000 -0.017546 -0.013460
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44 C 3 XZ -0.000000 0.000000 0.000000 0.001733 0.006754
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45 C 3 YZ -0.000290 -0.018908 0.000767 0.000000 -0.000000
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46 C 4 S -0.000446 -0.005045 -0.000528 0.000000 -0.000000
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47 C 4 S 0.016487 -0.061787 -0.041443 -0.000000 -0.000000
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48 C 4 S -0.003812 -0.050969 -0.048977 -0.000000 0.000000
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49 C 4 X -0.000000 0.000000 0.000000 0.218884 -0.337854
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50 C 4 Y 0.060672 -0.019135 -0.177251 0.000000 -0.000000
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51 C 4 Z -0.231035 -0.281310 -0.044461 -0.000000 0.000000
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52 C 4 X -0.000000 0.000000 0.000000 0.118874 -0.236534
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53 C 4 Y 0.015801 0.034633 -0.099659 -0.000000 -0.000000
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54 C 4 Z -0.060100 0.000990 -0.064364 -0.000000 -0.000000
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55 C 4 XX 0.001891 -0.000382 0.003426 -0.000000 0.000000
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56 C 4 YY -0.007685 -0.008635 0.030552 0.000000 0.000000
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57 C 4 ZZ 0.005793 0.009017 -0.033978 -0.000000 -0.000000
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58 C 4 XY 0.000000 -0.000000 -0.000000 0.017546 -0.013460
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59 C 4 XZ -0.000000 -0.000000 0.000000 0.001733 -0.006754
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60 C 4 YZ 0.000290 -0.018908 -0.000767 -0.000000 -0.000000
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61 N 5 S -0.001059 -0.004241 0.001079 0.000000 0.000000
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62 N 5 S 0.006735 -0.080879 0.013623 0.000000 0.000000
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63 N 5 S 0.016187 -0.150064 -0.007031 0.000000 -0.000000
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64 N 5 X -0.000000 -0.000000 -0.000000 0.235524 0.213985
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65 N 5 Y -0.173040 -0.017858 -0.389929 -0.000000 0.000000
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66 N 5 Z 0.072141 -0.337920 -0.027724 0.000000 -0.000000
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67 N 5 X -0.000000 -0.000000 -0.000000 0.135371 0.143306
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68 N 5 Y -0.064700 -0.036582 -0.176468 -0.000000 0.000000
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69 N 5 Z 0.022723 -0.272414 -0.085885 -0.000000 0.000000
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70 N 5 XX -0.001932 -0.012699 -0.011593 -0.000000 0.000000
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71 N 5 YY 0.007824 -0.002583 0.026617 0.000000 -0.000000
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72 N 5 ZZ -0.005892 0.015281 -0.015024 -0.000000 0.000000
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73 N 5 XY 0.000000 0.000000 0.000000 -0.011475 0.011738
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74 N 5 XZ -0.000000 0.000000 0.000000 -0.017828 -0.019511
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75 N 5 YZ 0.007461 -0.014571 0.014219 0.000000 -0.000000
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76 N 6 S -0.001059 0.004241 0.001079 -0.000000 -0.000000
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77 N 6 S 0.006735 0.080879 0.013623 0.000000 -0.000000
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78 N 6 S 0.016187 0.150064 -0.007031 0.000000 0.000000
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79 N 6 X -0.000000 0.000000 -0.000000 0.235524 -0.213985
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80 N 6 Y 0.173040 -0.017858 0.389929 0.000000 0.000000
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81 N 6 Z 0.072141 0.337920 -0.027724 0.000000 0.000000
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82 N 6 X -0.000000 0.000000 -0.000000 0.135371 -0.143306
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83 N 6 Y 0.064700 -0.036582 0.176468 0.000000 0.000000
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84 N 6 Z 0.022723 0.272414 -0.085885 -0.000000 -0.000000
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85 N 6 XX -0.001932 0.012699 -0.011593 -0.000000 -0.000000
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86 N 6 YY 0.007824 0.002583 0.026617 0.000000 0.000000
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87 N 6 ZZ -0.005892 -0.015281 -0.015024 -0.000000 -0.000000
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88 N 6 XY -0.000000 0.000000 -0.000000 0.011475 0.011738
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89 N 6 XZ -0.000000 -0.000000 0.000000 -0.017828 0.019511
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90 N 6 YZ -0.007461 -0.014571 -0.014219 -0.000000 -0.000000
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91 H 7 S -0.067543 0.049538 0.172338 -0.000000 0.000000
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92 H 7 S -0.040029 -0.004602 0.088226 -0.000000 0.000000
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93 H 7 X -0.000000 0.000000 -0.000000 0.006644 0.011133
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94 H 7 Y 0.001512 -0.003309 -0.005120 0.000000 0.000000
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95 H 7 Z -0.002820 0.009277 0.000185 0.000000 -0.000000
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96 H 8 S -0.067543 -0.049538 0.172338 0.000000 -0.000000
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97 H 8 S -0.040029 0.004602 0.088226 -0.000000 -0.000000
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98 H 8 X -0.000000 -0.000000 -0.000000 0.006644 -0.011133
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99 H 8 Y -0.001512 -0.003309 0.005120 -0.000000 0.000000
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100 H 8 Z -0.002820 -0.009277 0.000185 0.000000 0.000000
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101 H 9 S 0.074284 0.113798 -0.046978 0.000000 0.000000
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102 H 9 S 0.037914 0.096775 -0.020390 0.000000 0.000000
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103 H 9 X -0.000000 0.000000 0.000000 0.007267 0.005183
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104 H 9 Y 0.005339 -0.002391 -0.003804 -0.000000 -0.000000
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105 H 9 Z 0.006793 -0.000408 -0.003701 0.000000 -0.000000
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106 H 10 S 0.074284 -0.113798 -0.046978 0.000000 -0.000000
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107 H 10 S 0.037914 -0.096775 -0.020390 0.000000 -0.000000
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108 H 10 X -0.000000 -0.000000 0.000000 0.007267 -0.005183
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109 H 10 Y -0.005339 -0.002391 0.003804 0.000000 -0.000000
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110 H 10 Z 0.006793 0.000408 -0.003701 0.000000 0.000000
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21 22 23 24 25
|
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1.9145 0.0818 0.0679 0.0393 0.0355
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A A A A A
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1 C 1 S -0.000000 -0.000000 -0.000000 -0.000000 0.014876
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2 C 1 S -0.000000 -0.000000 -0.000000 0.000000 0.079419
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3 C 1 S -0.000000 0.000000 -0.000000 0.000000 0.080690
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4 C 1 X -0.293689 0.324323 -0.236002 -0.498457 -0.000000
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5 C 1 Y -0.000000 -0.000000 0.000000 -0.000000 0.050758
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6 C 1 Z -0.000000 -0.000000 0.000000 0.000000 0.082509
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7 C 1 X -0.204300 0.159444 -0.123660 -0.218316 -0.000000
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8 C 1 Y -0.000000 -0.000000 -0.000000 -0.000000 -0.024002
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9 C 1 Z 0.000000 -0.000000 0.000000 -0.000000 0.022725
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10 C 1 XX 0.000000 -0.000000 0.000000 0.000000 0.003801
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11 C 1 YY -0.000000 0.000000 -0.000000 -0.000000 -0.003592
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12 C 1 ZZ -0.000000 -0.000000 -0.000000 -0.000000 -0.000209
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13 C 1 XY 0.016783 0.025162 0.043396 -0.022630 0.000000
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14 C 1 XZ -0.002842 0.016453 0.030485 0.014049 -0.000000
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15 C 1 YZ 0.000000 -0.000000 0.000000 -0.000000 -0.001674
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16 C 2 S -0.000000 0.000000 -0.000000 0.000000 -0.014876
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17 C 2 S -0.000000 0.000000 -0.000000 -0.000000 -0.079419
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18 C 2 S -0.000000 -0.000000 -0.000000 -0.000000 -0.080690
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19 C 2 X -0.293689 -0.324323 -0.236002 0.498457 0.000000
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20 C 2 Y 0.000000 -0.000000 -0.000000 -0.000000 0.050758
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21 C 2 Z -0.000000 0.000000 0.000000 -0.000000 -0.082509
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22 C 2 X -0.204300 -0.159444 -0.123660 0.218316 0.000000
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23 C 2 Y 0.000000 -0.000000 0.000000 -0.000000 -0.024002
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24 C 2 Z 0.000000 0.000000 0.000000 0.000000 -0.022725
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25 C 2 XX 0.000000 0.000000 0.000000 -0.000000 -0.003801
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26 C 2 YY -0.000000 -0.000000 -0.000000 0.000000 0.003592
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27 C 2 ZZ -0.000000 0.000000 -0.000000 0.000000 0.000209
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28 C 2 XY -0.016783 0.025162 -0.043396 -0.022630 0.000000
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29 C 2 XZ -0.002842 -0.016453 0.030485 -0.014049 0.000000
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30 C 2 YZ -0.000000 -0.000000 -0.000000 -0.000000 -0.001674
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31 C 3 S -0.000000 -0.000000 -0.000000 -0.000000 0.002729
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32 C 3 S -0.000000 -0.000000 -0.000000 -0.000000 0.012253
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33 C 3 S -0.000000 0.000000 -0.000000 0.000000 -0.055876
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34 C 3 X -0.006198 0.115916 0.486538 0.375255 0.000000
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35 C 3 Y 0.000000 -0.000000 -0.000000 -0.000000 0.024618
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36 C 3 Z 0.000000 -0.000000 -0.000000 -0.000000 0.108466
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37 C 3 X 0.009098 0.065929 0.229940 0.178589 0.000000
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38 C 3 Y 0.000000 0.000000 -0.000000 0.000000 0.029899
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39 C 3 Z -0.000000 -0.000000 -0.000000 -0.000000 -0.003125
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40 C 3 XX 0.000000 0.000000 -0.000000 -0.000000 -0.008376
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41 C 3 YY 0.000000 0.000000 0.000000 0.000000 -0.051755
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42 C 3 ZZ -0.000000 -0.000000 0.000000 -0.000000 0.060131
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43 C 3 XY -0.002460 0.001494 0.000506 0.014279 0.000000
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44 C 3 XZ 0.030029 -0.050998 0.008607 0.028170 0.000000
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45 C 3 YZ 0.000000 0.000000 0.000000 0.000000 0.031013
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46 C 4 S -0.000000 0.000000 -0.000000 0.000000 -0.002729
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47 C 4 S -0.000000 0.000000 -0.000000 0.000000 -0.012253
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48 C 4 S -0.000000 -0.000000 -0.000000 -0.000000 0.055876
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49 C 4 X -0.006198 -0.115916 0.486538 -0.375255 -0.000000
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50 C 4 Y -0.000000 -0.000000 0.000000 -0.000000 0.024618
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51 C 4 Z 0.000000 0.000000 -0.000000 0.000000 -0.108466
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52 C 4 X 0.009098 -0.065929 0.229940 -0.178589 -0.000000
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53 C 4 Y -0.000000 0.000000 0.000000 0.000000 0.029899
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54 C 4 Z -0.000000 0.000000 -0.000000 0.000000 0.003125
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55 C 4 XX 0.000000 -0.000000 -0.000000 0.000000 0.008376
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56 C 4 YY 0.000000 -0.000000 0.000000 -0.000000 0.051755
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57 C 4 ZZ -0.000000 0.000000 0.000000 0.000000 -0.060131
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58 C 4 XY 0.002460 0.001494 -0.000506 0.014279 0.000000
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59 C 4 XZ 0.030029 0.050998 0.008607 -0.028170 -0.000000
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60 C 4 YZ -0.000000 0.000000 -0.000000 0.000000 0.031013
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61 N 5 S 0.000000 -0.000000 0.000000 0.000000 -0.069928
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62 N 5 S 0.000000 0.000000 0.000000 0.000000 -0.340340
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63 N 5 S -0.000000 0.000000 0.000000 0.000000 -0.315999
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64 N 5 X 0.300663 -0.483948 -0.267204 -0.295549 -0.000000
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65 N 5 Y -0.000000 -0.000000 0.000000 -0.000000 0.620949
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66 N 5 Z -0.000000 -0.000000 -0.000000 -0.000000 0.038045
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67 N 5 X 0.210797 -0.207455 -0.102275 -0.095320 -0.000000
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68 N 5 Y -0.000000 -0.000000 0.000000 -0.000000 0.277898
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69 N 5 Z -0.000000 -0.000000 -0.000000 -0.000000 -0.016680
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70 N 5 XX -0.000000 -0.000000 0.000000 0.000000 -0.021761
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71 N 5 YY 0.000000 -0.000000 -0.000000 -0.000000 0.063619
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72 N 5 ZZ -0.000000 0.000000 0.000000 0.000000 -0.041857
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73 N 5 XY -0.020694 -0.016084 0.035967 -0.000621 0.000000
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74 N 5 XZ -0.011336 0.003794 -0.025762 -0.026117 0.000000
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75 N 5 YZ 0.000000 -0.000000 0.000000 0.000000 -0.018803
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76 N 6 S 0.000000 0.000000 0.000000 -0.000000 0.069928
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77 N 6 S 0.000000 -0.000000 0.000000 -0.000000 0.340340
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78 N 6 S 0.000000 -0.000000 0.000000 -0.000000 0.315999
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79 N 6 X 0.300663 0.483948 -0.267204 0.295549 0.000000
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80 N 6 Y 0.000000 -0.000000 -0.000000 -0.000000 0.620949
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81 N 6 Z -0.000000 0.000000 -0.000000 0.000000 -0.038045
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82 N 6 X 0.210797 0.207455 -0.102275 0.095320 0.000000
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83 N 6 Y -0.000000 -0.000000 -0.000000 -0.000000 0.277898
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84 N 6 Z -0.000000 0.000000 -0.000000 0.000000 0.016680
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85 N 6 XX -0.000000 0.000000 0.000000 -0.000000 0.021761
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86 N 6 YY 0.000000 0.000000 -0.000000 0.000000 -0.063619
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87 N 6 ZZ -0.000000 -0.000000 0.000000 -0.000000 0.041857
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88 N 6 XY 0.020694 -0.016084 -0.035967 -0.000621 0.000000
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89 N 6 XZ -0.011336 -0.003794 -0.025762 0.026117 -0.000000
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90 N 6 YZ -0.000000 -0.000000 -0.000000 0.000000 -0.018803
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91 H 7 S 0.000000 -0.000000 0.000000 0.000000 -0.109678
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92 H 7 S 0.000000 0.000000 0.000000 0.000000 -0.024786
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93 H 7 X -0.000855 0.004892 0.017504 0.018939 -0.000000
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94 H 7 Y -0.000000 -0.000000 -0.000000 -0.000000 0.004062
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95 H 7 Z 0.000000 0.000000 -0.000000 0.000000 0.005451
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96 H 8 S 0.000000 0.000000 0.000000 -0.000000 0.109678
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97 H 8 S 0.000000 -0.000000 0.000000 -0.000000 0.024786
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98 H 8 X -0.000855 -0.004892 0.017504 -0.018939 0.000000
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99 H 8 Y 0.000000 -0.000000 0.000000 -0.000000 0.004062
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100 H 8 Z 0.000000 -0.000000 -0.000000 -0.000000 -0.005451
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101 H 9 S -0.000000 -0.000000 0.000000 -0.000000 -0.038398
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102 H 9 S 0.000000 -0.000000 0.000000 0.000000 -0.000595
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103 H 9 X -0.010375 0.011377 -0.008561 -0.022218 -0.000000
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104 H 9 Y 0.000000 0.000000 -0.000000 0.000000 0.007100
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105 H 9 Z -0.000000 0.000000 0.000000 0.000000 -0.000426
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106 H 10 S -0.000000 0.000000 0.000000 0.000000 0.038398
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107 H 10 S 0.000000 0.000000 0.000000 -0.000000 0.000595
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108 H 10 X -0.010375 -0.011377 -0.008561 0.022218 0.000000
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109 H 10 Y -0.000000 0.000000 0.000000 0.000000 0.007100
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110 H 10 Z -0.000000 -0.000000 0.000000 -0.000000 0.000426
|
|
|
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26 27 28 29 30
|
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0.0297 0.0292 0.0254 0.0234 0.0231
|
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A A A A A
|
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1 C 1 S -0.045298 0.000359 0.026967 -0.060470 0.160608
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2 C 1 S -0.201097 -0.012380 0.136459 -0.232102 0.645395
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3 C 1 S -0.166187 -0.040173 0.235812 -0.253254 0.690471
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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 -0.101930 0.347060 0.143363 -0.170647 -0.278654
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6 C 1 Z -0.106898 0.079523 0.420355 0.122519 0.062758
|
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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 -0.058042 0.224557 0.056086 -0.086609 -0.180268
|
|
9 C 1 Z -0.053928 0.091984 0.174753 -0.038095 0.195359
|
|
10 C 1 XX -0.010277 -0.012550 0.015837 -0.042633 0.023150
|
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11 C 1 YY -0.044736 0.067172 -0.006570 -0.014347 -0.051429
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12 C 1 ZZ 0.055013 -0.054623 -0.009267 0.056980 0.028279
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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 -0.022223 0.031616 -0.132203 -0.049061 -0.013346
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16 C 2 S -0.045298 -0.000359 0.026967 -0.060470 -0.160608
|
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17 C 2 S -0.201097 0.012380 0.136459 -0.232102 -0.645395
|
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18 C 2 S -0.166187 0.040173 0.235812 -0.253254 -0.690471
|
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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 0.101930 0.347060 -0.143363 0.170647 -0.278654
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21 C 2 Z -0.106898 -0.079523 0.420355 0.122519 -0.062758
|
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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 0.058042 0.224557 -0.056086 0.086609 -0.180268
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24 C 2 Z -0.053928 -0.091984 0.174753 -0.038095 -0.195359
|
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25 C 2 XX -0.010277 0.012550 0.015837 -0.042633 -0.023150
|
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26 C 2 YY -0.044736 -0.067172 -0.006570 -0.014347 0.051429
|
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27 C 2 ZZ 0.055013 0.054623 -0.009267 0.056980 -0.028279
|
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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 0.022223 0.031616 0.132203 0.049061 -0.013346
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31 C 3 S 0.096723 -0.070506 -0.061185 -0.079485 -0.097525
|
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32 C 3 S 0.406322 -0.312368 -0.258169 -0.272846 -0.379316
|
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33 C 3 S 0.297735 -0.313241 -0.235991 -0.093460 -0.395972
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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 -0.282513 0.251627 0.072299 -0.250782 -0.017772
|
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36 C 3 Z 0.229375 -0.202323 0.455459 -0.246758 0.161246
|
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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 -0.088845 0.099121 0.060581 -0.026715 0.126412
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39 C 3 Z 0.016242 0.024368 0.166039 -0.200405 0.082834
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40 C 3 XX 0.026882 -0.026903 -0.018232 -0.030415 -0.006571
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41 C 3 YY 0.037200 -0.038567 0.009146 0.087439 0.019736
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42 C 3 ZZ -0.064083 0.065470 0.009087 -0.057025 -0.013165
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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 0.018702 -0.043069 0.045244 -0.006399 0.035918
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46 C 4 S 0.096723 0.070506 -0.061185 -0.079485 0.097525
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47 C 4 S 0.406322 0.312368 -0.258169 -0.272846 0.379316
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48 C 4 S 0.297735 0.313241 -0.235991 -0.093460 0.395972
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49 C 4 X 0.000000 -0.000000 -0.000000 -0.000000 0.000000
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50 C 4 Y 0.282513 0.251627 -0.072299 0.250782 -0.017772
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51 C 4 Z 0.229375 0.202323 0.455459 -0.246758 -0.161246
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52 C 4 X 0.000000 -0.000000 0.000000 -0.000000 0.000000
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53 C 4 Y 0.088845 0.099121 -0.060581 0.026715 0.126412
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54 C 4 Z 0.016242 -0.024368 0.166039 -0.200405 -0.082834
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55 C 4 XX 0.026882 0.026903 -0.018232 -0.030415 0.006571
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56 C 4 YY 0.037200 0.038567 0.009146 0.087439 -0.019736
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57 C 4 ZZ -0.064083 -0.065470 0.009087 -0.057025 0.013165
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58 C 4 XY 0.000000 0.000000 -0.000000 -0.000000 -0.000000
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59 C 4 XZ -0.000000 -0.000000 0.000000 0.000000 0.000000
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60 C 4 YZ -0.018702 -0.043069 -0.045244 0.006399 0.035918
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61 N 5 S -0.053249 0.026991 -0.031054 0.062005 0.003485
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62 N 5 S -0.237776 0.159932 -0.105526 0.206991 0.037904
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63 N 5 S -0.194498 0.164486 -0.029506 0.089913 0.133387
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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 -0.185543 0.049635 -0.119547 0.229946 -0.040217
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66 N 5 Z 0.395326 -0.502474 -0.016192 0.112354 -0.134129
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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 -0.068551 0.079426 -0.001507 -0.009275 0.011545
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69 N 5 Z 0.078105 0.007611 0.052126 -0.189890 -0.014713
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70 N 5 XX -0.017465 0.007794 -0.019347 0.009581 -0.006247
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71 N 5 YY -0.017682 0.010109 0.030784 -0.038393 0.008590
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72 N 5 ZZ 0.035148 -0.017904 -0.011437 0.028812 -0.002343
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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 -0.056992 0.007452 -0.035641 0.072448 -0.001105
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76 N 6 S -0.053249 -0.026991 -0.031054 0.062005 -0.003485
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77 N 6 S -0.237776 -0.159932 -0.105526 0.206991 -0.037904
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78 N 6 S -0.194498 -0.164486 -0.029506 0.089913 -0.133387
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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 0.185543 0.049635 0.119547 -0.229946 -0.040217
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81 N 6 Z 0.395326 0.502474 -0.016192 0.112354 0.134129
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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 0.068551 0.079426 0.001507 0.009275 0.011545
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84 N 6 Z 0.078105 -0.007611 0.052126 -0.189890 0.014713
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85 N 6 XX -0.017465 -0.007794 -0.019347 0.009581 0.006247
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86 N 6 YY -0.017682 -0.010109 0.030784 -0.038393 -0.008590
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87 N 6 ZZ 0.035148 0.017904 -0.011437 0.028812 0.002343
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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 0.056992 0.007452 0.035641 -0.072448 -0.001105
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91 H 7 S -0.037958 -0.017906 0.125182 0.368924 0.275516
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92 H 7 S -0.017711 0.001976 -0.009745 0.141561 0.052422
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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 0.005282 -0.001822 -0.011385 0.013127 -0.009839
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95 H 7 Z 0.016262 -0.015098 0.025759 -0.015464 0.008076
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96 H 8 S -0.037958 0.017906 0.125182 0.368924 -0.275516
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97 H 8 S -0.017711 -0.001976 -0.009745 0.141561 -0.052422
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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 -0.005282 -0.001822 0.011385 -0.013127 -0.009839
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100 H 8 Z 0.016262 0.015098 0.025759 -0.015464 -0.008076
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101 H 9 S 0.157646 -0.114241 0.195878 0.305367 -0.255763
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102 H 9 S 0.037235 -0.068346 0.058549 0.094633 -0.030153
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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 -0.006884 0.012855 0.019083 -0.000399 -0.003465
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105 H 9 Z -0.001080 0.011093 0.007968 -0.007948 -0.018019
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106 H 10 S 0.157646 0.114241 0.195878 0.305367 0.255763
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107 H 10 S 0.037235 0.068346 0.058549 0.094633 0.030153
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108 H 10 X -0.000000 0.000000 -0.000000 -0.000000 -0.000000
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109 H 10 Y 0.006884 0.012855 -0.019083 0.000399 -0.003465
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110 H 10 Z -0.001080 -0.011093 0.007968 -0.007948 0.018019
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|
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31 32 33 34 35
|
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0.0203 0.0194 0.0180 0.0164 0.0133
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A A A A A
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1 C 1 S -0.077736 0.078942 0.000544 0.005811 0.028530
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2 C 1 S -0.280425 0.278431 0.002035 -0.011395 0.094270
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3 C 1 S -0.217285 0.143942 0.013862 -0.147678 -0.020672
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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 -0.089623 0.335662 0.523500 0.360243 0.151069
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6 C 1 Z 0.321498 -0.266488 0.367740 -0.542542 -0.096746
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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 0.005651 -0.080249 0.179890 0.005159 -0.068910
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9 C 1 Z -0.077553 0.048328 0.127206 -0.004897 0.097486
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10 C 1 XX -0.023493 0.028854 -0.007801 -0.023292 0.044265
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11 C 1 YY -0.017164 -0.056522 0.047399 0.025251 -0.014428
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12 C 1 ZZ 0.040657 0.027668 -0.039598 -0.001959 -0.029837
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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 0.006461 0.022675 -0.017633 -0.034583 -0.086780
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16 C 2 S 0.077736 0.078942 -0.000544 -0.005811 0.028530
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17 C 2 S 0.280425 0.278431 -0.002035 0.011395 0.094270
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18 C 2 S 0.217285 0.143942 -0.013862 0.147678 -0.020672
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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 -0.089623 -0.335662 0.523500 0.360243 -0.151069
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21 C 2 Z -0.321498 -0.266488 -0.367740 0.542542 -0.096746
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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 0.005651 0.080249 0.179890 0.005159 0.068910
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24 C 2 Z 0.077553 0.048328 -0.127206 0.004897 0.097486
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25 C 2 XX 0.023493 0.028854 0.007801 0.023292 0.044265
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26 C 2 YY 0.017164 -0.056522 -0.047399 -0.025251 -0.014428
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27 C 2 ZZ -0.040657 0.027668 0.039598 0.001959 -0.029837
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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 0.006461 -0.022675 -0.017633 -0.034583 0.086780
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31 C 3 S -0.077275 -0.069889 -0.027734 -0.014104 0.020216
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32 C 3 S -0.278796 -0.238415 -0.104041 -0.028812 0.057364
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33 C 3 S -0.146829 -0.142921 -0.161284 0.094573 -0.111362
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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 -0.385416 -0.411266 -0.095758 -0.485889 0.331793
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36 C 3 Z -0.185855 0.146571 0.541232 -0.078242 0.195336
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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 0.047294 0.060199 0.045139 -0.016926 -0.002578
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39 C 3 Z -0.072430 0.011620 0.191199 -0.098846 -0.167313
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40 C 3 XX -0.035767 -0.001311 -0.012944 0.006740 0.009579
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41 C 3 YY 0.030182 0.003536 -0.018296 -0.011210 0.092689
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42 C 3 ZZ 0.005585 -0.002226 0.031240 0.004471 -0.102268
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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 0.020448 -0.002950 0.040873 -0.063763 -0.045788
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46 C 4 S 0.077275 -0.069889 0.027734 0.014104 0.020216
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47 C 4 S 0.278796 -0.238415 0.104041 0.028812 0.057364
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48 C 4 S 0.146829 -0.142921 0.161284 -0.094573 -0.111362
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49 C 4 X 0.000000 -0.000000 0.000000 -0.000000 0.000000
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50 C 4 Y -0.385416 0.411266 -0.095758 -0.485889 -0.331793
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51 C 4 Z 0.185855 0.146571 -0.541232 0.078242 0.195336
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52 C 4 X 0.000000 -0.000000 0.000000 0.000000 0.000000
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53 C 4 Y 0.047294 -0.060199 0.045139 -0.016926 0.002578
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54 C 4 Z 0.072430 0.011620 -0.191199 0.098846 -0.167313
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55 C 4 XX 0.035767 -0.001311 0.012944 -0.006740 0.009579
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56 C 4 YY -0.030182 0.003536 0.018296 0.011210 0.092689
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57 C 4 ZZ -0.005585 -0.002226 -0.031240 -0.004471 -0.102268
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58 C 4 XY -0.000000 -0.000000 -0.000000 -0.000000 -0.000000
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59 C 4 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
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60 C 4 YZ 0.020448 0.002950 0.040873 -0.063763 0.045788
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61 N 5 S 0.021799 -0.005164 -0.035854 -0.012272 0.163083
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62 N 5 S 0.062678 -0.023063 -0.113869 -0.063059 0.416029
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63 N 5 S -0.015650 -0.021725 -0.001995 -0.120317 -0.266038
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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 0.191097 0.008383 -0.263717 0.121577 0.170591
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66 N 5 Z -0.072403 0.099926 0.204136 0.123986 0.460275
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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 0.085627 -0.041805 -0.106962 0.030872 -0.139616
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69 N 5 Z -0.070172 -0.015212 0.042866 0.016288 -0.425195
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70 N 5 XX -0.011675 -0.018043 -0.015947 -0.014818 0.001977
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71 N 5 YY 0.001446 -0.022345 -0.005009 -0.023494 -0.009924
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72 N 5 ZZ 0.010230 0.040388 0.020957 0.038312 0.007948
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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 0.015728 -0.011102 -0.029339 0.007689 0.086769
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76 N 6 S -0.021799 -0.005164 0.035854 0.012272 0.163083
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77 N 6 S -0.062678 -0.023063 0.113869 0.063059 0.416029
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78 N 6 S 0.015650 -0.021725 0.001995 0.120317 -0.266038
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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 0.191097 -0.008383 -0.263717 0.121577 -0.170591
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81 N 6 Z 0.072403 0.099926 -0.204136 -0.123986 0.460275
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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 0.085627 0.041805 -0.106962 0.030872 0.139616
|
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84 N 6 Z 0.070172 -0.015212 -0.042866 -0.016288 -0.425195
|
|
85 N 6 XX 0.011675 -0.018043 0.015947 0.014818 0.001977
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86 N 6 YY -0.001446 -0.022345 0.005009 0.023494 -0.009924
|
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87 N 6 ZZ -0.010230 0.040388 -0.020957 -0.038312 0.007948
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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 0.015728 0.011102 -0.029339 0.007689 -0.086769
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91 H 7 S 0.413099 0.372816 0.081256 0.281613 -0.171499
|
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92 H 7 S 0.121062 0.129488 0.011829 0.100785 -0.052496
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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 0.014149 0.012192 -0.001414 0.019230 -0.012503
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95 H 7 Z -0.009447 0.012667 0.036236 -0.005916 0.000395
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96 H 8 S -0.413099 0.372816 -0.081256 -0.281613 -0.171499
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97 H 8 S -0.121062 0.129488 -0.011829 -0.100785 -0.052496
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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 0.014149 -0.012192 -0.001414 0.019230 0.012503
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100 H 8 Z 0.009447 0.012667 -0.036236 0.005916 0.000395
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101 H 9 S 0.348943 -0.388208 0.011192 -0.344078 -0.130200
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102 H 9 S 0.119673 -0.119050 0.016122 -0.144244 0.023808
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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 0.012413 -0.003686 0.035113 -0.010134 0.008739
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105 H 9 Z -0.006749 0.015706 0.017606 0.024198 0.008944
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106 H 10 S -0.348943 -0.388208 -0.011192 0.344078 -0.130200
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107 H 10 S -0.119673 -0.119050 -0.016122 0.144244 0.023808
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108 H 10 X 0.000000 0.000000 -0.000000 -0.000000 0.000000
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109 H 10 Y 0.012413 0.003686 0.035113 -0.010134 -0.008739
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110 H 10 Z 0.006749 0.015706 -0.017606 -0.024198 0.008944
|
|
|
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36 37 38 39 40
|
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0.0113 0.0106 0.0103 0.0087 0.0083
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A A A A A
|
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1 C 1 S 0.038280 0.031931 0.008542 -0.207132 0.000000
|
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2 C 1 S 0.113364 0.082579 0.021847 -0.497681 0.000000
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3 C 1 S 0.173406 -0.081948 0.014016 0.522274 0.000000
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4 C 1 X 0.000000 -0.000000 -0.000000 0.000000 0.205360
|
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5 C 1 Y 0.088701 -0.094898 0.130627 -0.011166 0.000000
|
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6 C 1 Z 0.083851 0.234924 0.150868 0.150035 -0.000000
|
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7 C 1 X 0.000000 0.000000 0.000000 -0.000000 -0.273664
|
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8 C 1 Y -0.262505 0.056900 -0.257141 0.002484 -0.000000
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9 C 1 Z -0.009600 -0.121386 -0.118390 -0.040298 0.000000
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10 C 1 XX -0.010168 -0.038350 -0.007394 0.293512 -0.000000
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11 C 1 YY 0.015047 0.100363 -0.200987 -0.138777 -0.000000
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12 C 1 ZZ -0.004879 -0.062013 0.208381 -0.154734 0.000000
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13 C 1 XY 0.000000 -0.000000 -0.000000 -0.000000 -0.270207
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14 C 1 XZ -0.000000 0.000000 -0.000000 0.000000 0.296475
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15 C 1 YZ 0.008792 0.147302 0.132726 0.125131 -0.000000
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16 C 2 S -0.038280 0.031931 0.008542 -0.207132 0.000000
|
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17 C 2 S -0.113364 0.082579 0.021847 -0.497681 0.000000
|
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18 C 2 S -0.173406 -0.081948 0.014016 0.522274 0.000000
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19 C 2 X -0.000000 -0.000000 -0.000000 0.000000 0.205360
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20 C 2 Y 0.088701 0.094898 -0.130627 0.011166 -0.000000
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21 C 2 Z -0.083851 0.234924 0.150868 0.150035 -0.000000
|
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22 C 2 X -0.000000 0.000000 0.000000 -0.000000 -0.273664
|
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23 C 2 Y -0.262505 -0.056900 0.257141 -0.002484 0.000000
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24 C 2 Z 0.009600 -0.121386 -0.118390 -0.040298 0.000000
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25 C 2 XX 0.010168 -0.038350 -0.007394 0.293512 -0.000000
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26 C 2 YY -0.015047 0.100363 -0.200987 -0.138777 -0.000000
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27 C 2 ZZ 0.004879 -0.062013 0.208381 -0.154734 0.000000
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28 C 2 XY 0.000000 0.000000 0.000000 0.000000 0.270207
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29 C 2 XZ 0.000000 0.000000 -0.000000 0.000000 0.296475
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30 C 2 YZ 0.008792 -0.147302 -0.132726 -0.125131 0.000000
|
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31 C 3 S 0.010857 0.069877 0.007244 -0.127788 0.000000
|
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32 C 3 S 0.004053 0.168286 0.028538 -0.312932 0.000000
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33 C 3 S -0.172889 -0.105498 -0.173436 0.212972 -0.000000
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34 C 3 X 0.000000 -0.000000 0.000000 0.000000 -0.024382
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35 C 3 Y 0.135134 -0.239689 0.067867 -0.047030 0.000000
|
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36 C 3 Z 0.103694 0.174893 -0.093896 0.099781 0.000000
|
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37 C 3 X -0.000000 0.000000 0.000000 -0.000000 0.009333
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38 C 3 Y 0.122154 0.208752 0.096930 0.058579 0.000000
|
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39 C 3 Z -0.181792 -0.063790 0.168640 0.022896 -0.000000
|
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40 C 3 XX -0.040321 -0.050185 -0.028029 0.174545 -0.000000
|
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41 C 3 YY 0.066814 -0.123919 -0.033924 -0.155995 0.000000
|
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42 C 3 ZZ -0.026494 0.174103 0.061954 -0.018549 -0.000000
|
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43 C 3 XY 0.000000 -0.000000 -0.000000 0.000000 -0.216914
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44 C 3 XZ 0.000000 -0.000000 0.000000 0.000000 -0.012858
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45 C 3 YZ -0.046350 -0.055848 0.228210 -0.058415 0.000000
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46 C 4 S -0.010857 0.069877 0.007244 -0.127788 0.000000
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61 62 63 64 65
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32 C 3 S 0.060466 0.228911 0.425472 -0.034628 0.075645
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56 C 4 YY -0.182199 -0.059685 -0.120884 -0.232446 0.186966
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62 N 5 S 0.586092 -0.428924 0.244796 -0.069993 0.252434
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63 N 5 S -0.512885 0.410438 -0.213195 -0.182854 -0.300791
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85 N 6 XX -0.065565 -0.439565 0.309989 0.015079 0.137855
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87 N 6 ZZ 0.430601 0.332339 -0.225826 0.485357 0.258714
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102 H 9 S -0.019910 -0.117375 -0.083669 0.033857 -0.059070
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104 H 9 Y -0.031112 0.122613 -0.078361 -0.031621 -0.034880
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105 H 9 Z 0.107527 -0.004746 0.039159 -0.099472 0.051561
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106 H 10 S 0.433400 0.259204 0.248112 0.255604 -0.201457
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107 H 10 S -0.019910 0.117375 -0.083669 -0.033857 0.059070
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66 67 68 69 70
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40 C 3 XX 0.028056 -0.455602 0.000000 -0.217213 -0.066485
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71 72 73 74 75
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0.0014 0.0014 0.0012 0.0012 0.0011
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104 H 9 Y 0.000000 0.092964 0.140248 0.071095 -0.132989
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76 77 78 79 80
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0.0011 0.0011 0.0011 0.0010 0.0009
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A A A A A
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37 C 3 X 0.197961 -0.000000 -0.000000 1.066194 -0.430068
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52 C 4 X -0.197961 0.000000 0.000000 1.066194 -0.430068
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63 N 5 S 0.000000 0.237147 0.739307 0.000000 0.000000
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64 N 5 X 0.287554 -0.000000 0.000000 0.213841 -0.065656
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67 N 5 X -0.981167 0.000000 -0.000000 -0.602419 0.235873
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68 N 5 Y 0.000000 0.133248 0.104551 0.000000 0.000000
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82 N 6 X 0.981167 -0.000000 0.000000 -0.602419 0.235873
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85 N 6 XX 0.000000 0.208635 0.469710 -0.000000 -0.000000
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86 N 6 YY -0.000000 -0.109165 -0.246663 -0.000000 -0.000000
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90 N 6 YZ -0.000000 -0.169107 -0.375595 0.000000 0.000000
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93 H 7 X -0.045458 -0.000000 0.000000 0.050742 0.397603
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108 H 10 X 0.068842 -0.000000 -0.000000 0.267656 0.658868
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109 H 10 Y 0.000000 0.222340 0.122831 -0.000000 -0.000000
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110 H 10 Z 0.000000 0.061033 0.140653 0.000000 0.000000
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|
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81 82 83 84 85
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0.0009 0.0008 0.0008 0.0007 0.0006
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A A A A A
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86 87 88 89 90
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8 C 1 Y 0.810539 0.309716 -0.000000 -0.737812 -0.855602
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9 C 1 Z -0.578610 -1.111795 0.000000 -0.155948 1.524267
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10 C 1 XX 0.050316 -0.220269 0.000000 0.105825 -0.296488
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11 C 1 YY -0.252785 0.106746 0.000000 0.342105 0.202912
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31 C 3 S -0.162453 0.208929 -0.000000 -0.225100 0.146068
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32 C 3 S -0.349654 0.411340 -0.000000 -0.467207 0.325687
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33 C 3 S 0.171687 -0.051462 0.000000 1.146865 -1.285640
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34 C 3 X -0.000000 -0.000000 -0.107607 -0.000000 -0.000000
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35 C 3 Y -0.220952 -0.158151 0.000000 -0.457171 0.714806
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36 C 3 Z -0.003619 -0.103502 -0.000000 -0.208477 0.179984
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37 C 3 X 0.000000 0.000000 1.063688 0.000000 -0.000000
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38 C 3 Y 0.124348 -0.100572 0.000000 0.793167 -0.891444
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39 C 3 Z 0.599007 0.278143 -0.000000 -0.495156 -0.060856
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40 C 3 XX 0.068899 0.169033 -0.000000 -0.043858 -0.142113
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41 C 3 YY -0.172279 -0.333840 0.000000 -0.164498 0.474243
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42 C 3 ZZ 0.103380 0.164808 -0.000000 0.208356 -0.332130
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43 C 3 XY 0.000000 -0.000000 -0.475021 0.000000 -0.000000
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48 C 4 S 0.171687 0.051462 -0.000000 1.146865 1.285640
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49 C 4 X -0.000000 0.000000 0.107607 -0.000000 0.000000
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50 C 4 Y 0.220952 -0.158151 0.000000 0.457171 0.714806
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51 C 4 Z -0.003619 0.103502 0.000000 -0.208477 -0.179984
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52 C 4 X 0.000000 -0.000000 -1.063688 0.000000 0.000000
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53 C 4 Y -0.124348 -0.100572 0.000000 -0.793167 -0.891444
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54 C 4 Z 0.599007 -0.278143 0.000000 -0.495156 0.060856
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55 C 4 XX 0.068899 -0.169033 0.000000 -0.043858 0.142113
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56 C 4 YY -0.172279 0.333840 -0.000000 -0.164498 -0.474243
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57 C 4 ZZ 0.103380 -0.164808 0.000000 0.208356 0.332130
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58 C 4 XY -0.000000 -0.000000 -0.475021 -0.000000 -0.000000
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60 C 4 YZ 0.260037 -0.462945 0.000000 -0.776901 -0.280534
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61 N 5 S -0.094162 0.042675 -0.000000 -0.020345 -0.055072
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62 N 5 S -0.193283 0.073660 -0.000000 -0.021699 -0.084246
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63 N 5 S -0.191987 -0.630341 0.000000 0.497446 0.401877
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65 N 5 Y 0.065012 -0.056994 -0.000000 0.038991 -0.050191
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66 N 5 Z 0.126251 0.061465 0.000000 -0.108739 0.036297
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68 N 5 Y -0.288998 0.109431 0.000000 -0.163417 -0.068082
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70 N 5 XX -0.086645 0.067983 -0.000000 -0.070429 -0.089994
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76 N 6 S -0.094162 -0.042675 0.000000 -0.020345 0.055072
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77 N 6 S -0.193283 -0.073660 0.000000 -0.021699 0.084246
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80 N 6 Y -0.065012 -0.056994 -0.000000 -0.038991 -0.050191
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81 N 6 Z 0.126251 -0.061465 -0.000000 -0.108739 -0.036297
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82 N 6 X -0.000000 0.000000 0.919822 -0.000000 -0.000000
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84 N 6 Z -0.135595 -0.235761 0.000000 -0.280323 -0.214508
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85 N 6 XX -0.086645 -0.067983 0.000000 -0.070429 0.089994
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86 N 6 YY 0.041581 -0.034293 0.000000 -0.168112 -0.387450
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87 N 6 ZZ 0.045064 0.102275 -0.000000 0.238541 0.297456
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88 N 6 XY 0.000000 0.000000 0.157366 0.000000 -0.000000
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90 N 6 YZ -0.039815 0.092441 -0.000000 -0.003411 -0.202642
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92 H 7 S -0.346178 -0.128150 -0.000000 -0.533214 0.800991
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94 H 7 Y -0.311558 -0.086405 0.000000 -0.394836 0.649590
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96 H 8 S 0.278260 -0.367757 0.000000 -0.016053 0.277579
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99 H 8 Y 0.311558 -0.086405 0.000000 0.394836 0.649590
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102 H 9 S -0.855708 -0.428588 0.000000 0.089573 0.663222
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103 H 9 X 0.000000 -0.000000 -0.254647 -0.000000 0.000000
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104 H 9 Y -0.117829 -0.357290 0.000000 -0.224583 0.102526
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105 H 9 Z 0.602957 0.029345 -0.000000 0.041304 -0.233559
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106 H 10 S 0.064943 0.742152 -0.000000 0.268798 0.023862
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107 H 10 S -0.855708 0.428588 -0.000000 0.089573 -0.663222
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108 H 10 X 0.000000 0.000000 0.254647 0.000000 -0.000000
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109 H 10 Y 0.117829 -0.357290 0.000000 0.224583 0.102526
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110 H 10 Z 0.602957 -0.029345 0.000000 0.041304 0.233559
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91 92 93 94 95
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0.0004 0.0004 0.0004 0.0003 0.0003
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8 C 1 Y 0.000000 -0.235790 2.492233 0.703475 -2.034998
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11 C 1 YY -0.000000 -0.288854 -0.834412 0.490475 -0.121323
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96 97 98 99 100
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0.0002 0.0002 0.0002 0.0002 0.0002
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A A A A A
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8 C 1 Y -0.521120 -1.462676 0.810970 1.507423 -0.421681
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9 C 1 Z 1.692313 -0.204139 2.295293 1.308548 1.590982
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10 C 1 XX -0.231828 0.086836 -0.332166 0.347972 0.140829
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11 C 1 YY 0.479617 -0.227413 0.148136 -0.024762 0.053123
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25 C 2 XX 0.231828 -0.086836 -0.332166 -0.347972 0.140829
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31 C 3 S 0.115483 0.015167 0.264524 0.051931 0.048718
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32 C 3 S 0.208892 -0.006988 0.473329 0.059990 0.122993
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33 C 3 S -3.142583 -2.033828 -4.121752 -2.677077 0.342928
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35 C 3 Y 0.154983 0.200869 0.231428 -0.091205 0.086304
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36 C 3 Z -0.042454 -0.216956 -0.021052 -0.201585 0.128870
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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 -0.670730 2.723034 3.034101 -0.804142 0.790285
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39 C 3 Z -0.845298 -3.043855 1.930654 -0.681109 1.360811
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40 C 3 XX 0.199905 0.301156 0.274382 0.209904 -0.178472
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41 C 3 YY 0.090139 0.208258 0.170678 -0.156865 0.207208
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42 C 3 ZZ -0.290044 -0.509413 -0.445060 -0.053039 -0.028736
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46 C 4 S -0.115483 -0.015167 0.264524 -0.051931 0.048718
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47 C 4 S -0.208892 0.006988 0.473329 -0.059990 0.122993
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48 C 4 S 3.142583 2.033828 -4.121752 2.677077 0.342928
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50 C 4 Y 0.154983 0.200869 -0.231428 -0.091205 -0.086304
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51 C 4 Z 0.042454 0.216956 -0.021052 0.201585 0.128870
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52 C 4 X 0.000000 -0.000000 0.000000 -0.000000 -0.000000
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53 C 4 Y -0.670730 2.723034 -3.034101 -0.804142 -0.790285
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54 C 4 Z 0.845298 3.043855 1.930654 0.681109 1.360811
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55 C 4 XX -0.199905 -0.301156 0.274382 -0.209904 -0.178472
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56 C 4 YY -0.090139 -0.208258 0.170678 0.156865 0.207208
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57 C 4 ZZ 0.290044 0.509413 -0.445060 0.053039 -0.028736
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58 C 4 XY -0.000000 0.000000 -0.000000 0.000000 0.000000
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59 C 4 XZ 0.000000 -0.000000 0.000000 -0.000000 -0.000000
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60 C 4 YZ 0.289056 0.094600 -0.146890 0.121944 0.106812
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61 N 5 S 0.375661 -0.391097 -0.187020 -0.283309 0.172405
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62 N 5 S 0.656551 -0.719969 -0.340242 -0.503091 0.321868
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63 N 5 S -3.791821 3.668475 1.434217 2.433243 -1.337948
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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 4.283109 1.877200 -0.306808 -0.192317 -0.505507
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69 N 5 Z -0.743191 -1.955350 -0.926272 -0.799151 0.418611
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70 N 5 XX 0.339544 -0.090354 -0.091795 -0.215202 0.080989
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71 N 5 YY -0.736179 -0.057630 -0.081475 0.226383 0.016427
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75 N 5 YZ -0.207977 -0.235419 -0.064669 -0.064701 0.075574
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76 N 6 S -0.375661 0.391097 -0.187020 0.283309 0.172405
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77 N 6 S -0.656551 0.719969 -0.340242 0.503091 0.321868
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78 N 6 S 3.791821 -3.668475 1.434217 -2.433243 -1.337948
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81 N 6 Z 0.025875 0.019052 -0.048312 -0.009362 0.000208
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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 4.283109 1.877200 0.306808 -0.192317 0.505507
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84 N 6 Z 0.743191 1.955350 -0.926272 0.799151 0.418611
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85 N 6 XX -0.339544 0.090354 -0.091795 0.215202 0.080989
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86 N 6 YY 0.736179 0.057630 -0.081475 -0.226383 0.016427
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87 N 6 ZZ -0.396635 -0.147985 0.173270 0.011180 -0.097416
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88 N 6 XY -0.000000 -0.000000 0.000000 0.000000 -0.000000
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91 H 7 S 0.245580 -0.297626 -0.234928 0.374299 -0.303099
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92 H 7 S 0.694770 -1.311318 -1.736326 1.302802 -0.808616
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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 0.120468 0.322222 0.486718 -0.492392 0.296712
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95 H 7 Z -0.261851 0.417527 -0.193826 0.123277 -0.104948
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96 H 8 S -0.245580 0.297626 -0.234928 -0.374299 -0.303099
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97 H 8 S -0.694770 1.311318 -1.736326 -1.302802 -0.808616
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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 0.120468 0.322222 -0.486718 -0.492392 -0.296712
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100 H 8 Z 0.261851 -0.417527 -0.193826 -0.123277 -0.104948
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101 H 9 S 0.118892 0.126875 -0.191012 0.617839 0.486061
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102 H 9 S 0.580772 -0.162166 0.204218 0.989941 1.962579
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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 -0.254383 0.133891 -0.208513 -0.536124 -0.487570
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105 H 9 Z -0.158002 -0.125331 -0.312439 0.330125 0.710386
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106 H 10 S -0.118892 -0.126875 -0.191012 -0.617839 0.486061
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107 H 10 S -0.580772 0.162166 0.204218 -0.989941 1.962579
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108 H 10 X -0.000000 -0.000000 0.000000 -0.000000 -0.000000
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101 102 103 104
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0.0001 0.0001 0.0001 0.0001
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A A A A
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4 C 1 X -0.000000 0.000000 -0.000000 -0.000000
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5 C 1 Y 0.169219 -0.098783 -0.071939 -0.013299
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6 C 1 Z -0.193474 -0.094173 0.079176 -0.126001
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7 C 1 X -0.000000 0.000000 -0.000000 0.000000
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8 C 1 Y 7.091778 -1.024328 3.952708 -2.771881
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9 C 1 Z -1.564796 -1.623167 4.510138 8.430798
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10 C 1 XX 0.095071 0.247327 0.266411 -0.685021
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11 C 1 YY -0.236714 -0.089215 -0.068592 0.241661
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12 C 1 ZZ 0.141643 -0.158113 -0.197819 0.443360
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14 C 1 XZ 0.000000 0.000000 0.000000 -0.000000
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18 C 2 S 6.663876 -3.246238 1.027729 -16.124787
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19 C 2 X 0.000000 0.000000 0.000000 0.000000
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22 C 2 X 0.000000 -0.000000 0.000000 -0.000000
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23 C 2 Y 7.091778 1.024328 3.952708 -2.771881
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24 C 2 Z 1.564796 -1.623167 -4.510138 -8.430798
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25 C 2 XX -0.095071 0.247327 -0.266411 0.685021
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27 C 2 ZZ -0.141643 -0.158113 0.197819 -0.443360
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30 C 2 YZ -0.556336 0.126343 0.293141 -0.238626
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31 C 3 S 0.183825 -0.269697 0.248326 0.400548
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32 C 3 S 0.357036 -0.421835 0.488104 0.621159
|
|
33 C 3 S 0.026694 5.293355 -2.647786 -12.092657
|
|
34 C 3 X -0.000000 0.000000 -0.000000 0.000000
|
|
35 C 3 Y -0.026083 0.213881 0.151661 -0.053953
|
|
36 C 3 Z -0.155208 0.012499 0.055025 0.029485
|
|
37 C 3 X -0.000000 0.000000 -0.000000 -0.000000
|
|
38 C 3 Y -2.455893 0.005409 1.962001 6.333966
|
|
39 C 3 Z 1.936488 -1.632314 3.966711 3.579995
|
|
40 C 3 XX 0.040401 -0.497883 -0.103595 0.595232
|
|
41 C 3 YY -0.201253 0.501571 0.340933 -0.443656
|
|
42 C 3 ZZ 0.160851 -0.003688 -0.237338 -0.151576
|
|
43 C 3 XY -0.000000 0.000000 -0.000000 -0.000000
|
|
44 C 3 XZ -0.000000 0.000000 -0.000000 0.000000
|
|
45 C 3 YZ 0.067353 0.067119 0.094180 -0.069424
|
|
46 C 4 S -0.183825 -0.269697 -0.248326 -0.400548
|
|
47 C 4 S -0.357036 -0.421835 -0.488104 -0.621159
|
|
48 C 4 S -0.026694 5.293355 2.647786 12.092657
|
|
49 C 4 X 0.000000 0.000000 0.000000 -0.000000
|
|
50 C 4 Y -0.026083 -0.213881 0.151661 -0.053953
|
|
51 C 4 Z 0.155208 0.012499 -0.055025 -0.029485
|
|
52 C 4 X 0.000000 0.000000 0.000000 0.000000
|
|
53 C 4 Y -2.455893 -0.005409 1.962001 6.333966
|
|
54 C 4 Z -1.936488 -1.632314 -3.966711 -3.579995
|
|
55 C 4 XX -0.040401 -0.497883 0.103595 -0.595232
|
|
56 C 4 YY 0.201253 0.501571 -0.340933 0.443656
|
|
57 C 4 ZZ -0.160851 -0.003688 0.237338 0.151576
|
|
58 C 4 XY -0.000000 -0.000000 -0.000000 -0.000000
|
|
59 C 4 XZ 0.000000 0.000000 0.000000 -0.000000
|
|
60 C 4 YZ 0.067353 -0.067119 0.094180 -0.069424
|
|
61 N 5 S 0.102086 0.043530 0.067432 -0.561609
|
|
62 N 5 S 0.194264 0.073752 0.143089 -0.979875
|
|
63 N 5 S -1.363519 -0.299377 0.242421 7.132609
|
|
64 N 5 X -0.000000 0.000000 -0.000000 -0.000000
|
|
65 N 5 Y 0.035269 -0.071656 0.111615 0.001330
|
|
66 N 5 Z 0.022493 0.004326 -0.048424 -0.046258
|
|
67 N 5 X 0.000000 0.000000 0.000000 -0.000000
|
|
68 N 5 Y -0.839797 0.082976 -2.142791 -2.997485
|
|
69 N 5 Z 0.452262 0.386265 0.366495 -1.978081
|
|
70 N 5 XX -0.074376 0.079613 -0.060875 -0.285501
|
|
71 N 5 YY 0.041363 0.022968 0.117510 0.264327
|
|
72 N 5 ZZ 0.033012 -0.102580 -0.056635 0.021174
|
|
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 0.105872 0.032325 0.018740 0.046686
|
|
76 N 6 S -0.102086 0.043530 -0.067432 0.561609
|
|
77 N 6 S -0.194264 0.073752 -0.143089 0.979875
|
|
78 N 6 S 1.363519 -0.299377 -0.242421 -7.132609
|
|
79 N 6 X 0.000000 0.000000 0.000000 0.000000
|
|
80 N 6 Y 0.035269 0.071656 0.111615 0.001330
|
|
81 N 6 Z -0.022493 0.004326 0.048424 0.046258
|
|
82 N 6 X -0.000000 -0.000000 -0.000000 0.000000
|
|
83 N 6 Y -0.839797 -0.082976 -2.142791 -2.997485
|
|
84 N 6 Z -0.452262 0.386265 -0.366495 1.978081
|
|
85 N 6 XX 0.074376 0.079613 0.060875 0.285501
|
|
86 N 6 YY -0.041363 0.022968 -0.117510 -0.264327
|
|
87 N 6 ZZ -0.033012 -0.102580 0.056635 -0.021174
|
|
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 0.105872 -0.032325 0.018740 0.046686
|
|
91 H 7 S 0.425643 -0.655343 -0.335520 0.164701
|
|
92 H 7 S 0.916120 -1.352963 -1.839353 -1.347468
|
|
93 H 7 X 0.000000 -0.000000 0.000000 0.000000
|
|
94 H 7 Y -0.060485 0.758940 0.571508 -0.487089
|
|
95 H 7 Z -0.072939 0.226040 -0.211156 -0.237462
|
|
96 H 8 S -0.425643 -0.655343 0.335520 -0.164701
|
|
97 H 8 S -0.916120 -1.352963 1.839353 1.347468
|
|
98 H 8 X -0.000000 -0.000000 -0.000000 -0.000000
|
|
99 H 8 Y -0.060485 -0.758940 0.571508 -0.487089
|
|
100 H 8 Z 0.072939 0.226040 0.211156 0.237462
|
|
101 H 9 S -0.574323 0.170159 0.537478 -0.219869
|
|
102 H 9 S -2.521658 -0.389819 1.384688 1.882045
|
|
103 H 9 X 0.000000 0.000000 0.000000 -0.000000
|
|
104 H 9 Y -0.091165 0.253013 -0.568687 0.199469
|
|
105 H 9 Z -0.795379 0.041596 0.137721 -0.519821
|
|
106 H 10 S 0.574323 0.170159 -0.537478 0.219869
|
|
107 H 10 S 2.521658 -0.389819 -1.384688 -1.882045
|
|
108 H 10 X -0.000000 0.000000 -0.000000 0.000000
|
|
109 H 10 Y -0.091165 -0.253013 -0.568687 0.199469
|
|
110 H 10 Z 0.795379 0.041596 -0.137721 0.519821
|
|
... END OF RIGHT EOM NATURAL ORBITALS ...
|
|
..... DONE WITH EOM-CCSD .....
|
|
STEP CPU TIME = 49.66 TOTAL CPU TIME = 133.2 ( 2.2 MIN)
|
|
TOTAL WALL CLOCK TIME= 134.5 SECONDS, CPU UTILIZATION IS 99.00%
|
|
|
|
EOM-CCSD HAS FINISHED, NOW ENTERING THE MMCC23 PROGRAM
|
|
TO COMPUTE CR-EOMCCSD(T) AND/OR CR-CC(2,3) TRIPLES CORRECTIONS
|
|
|
|
------------------ -------------------
|
|
CR-CC(2,3) PROGRAM M. WLOCH, P.PIECUCH
|
|
------------------ -------------------
|
|
|
|
A TOTAL OF 1 STATES WILL BE TRIPLES CORRECTED
|
|
|
|
BEGINNING TRIPLES CORRECTION FOR STATE 0
|
|
MEMORY REQUIRED FOR XINTQUA= 21108062
|
|
MEMORY REQUIRED FOR XINTRIPL= 20829182
|
|
MEMORY REQUIRED FOR XINTRIH= 13091507
|
|
MEMORY REQUIRED FOR DEN12CR= 3102540 MTRIP= 1
|
|
MEMORY REQUIRED FOR XT3WT2NNN= 36302092 MTRIP= 1
|
|
LAMBDA CORRECTION FOR ROOT NO. 0
|
|
THE LARGEST L1 AND L2 AMPLITUDES FOR THIS ROOT ARE
|
|
|
|
GROUND STATE CCSD TOTAL ENERGY= -263.5347479496
|
|
|
|
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 -0.033622, TOTAL E= -263.5683698364
|
|
GROUND STATE CR-CC(2,3),B CORRECTION -0.031677, TOTAL E= -263.5664251509
|
|
GROUND STATE CR-CC(2,3),C CORRECTION -0.038462, TOTAL E= -263.5732099192
|
|
GROUND STATE CR-CC(2,3),D CORRECTION -0.038425, TOTAL E= -263.5731733265
|
|
|
|
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 -0.023083, TOTAL E= -263.5578309350
|
|
GROUND STATE CR-CCSD(T)IB CORRECTION -0.021691, TOTAL E= -263.5564385974
|
|
GROUND STATE CR-CCSD(T)IC CORRECTION -0.026544, TOTAL E= -263.5612915230
|
|
GROUND STATE CR-CCSD(T)ID CORRECTION -0.026517, TOTAL E= -263.5612654462
|
|
GROUND STATE CR-CCSD(T)IIA CORRECTION -0.024186, TOTAL E= -263.5589341148
|
|
GROUND STATE CR-CCSD(T)IIB CORRECTION -0.022791, TOTAL E= -263.5575393735
|
|
GROUND STATE CR-CCSD(T)IIC CORRECTION -0.027653, TOTAL E= -263.5624006685
|
|
GROUND STATE CR-CCSD(T)IID CORRECTION -0.027627, TOTAL E= -263.5623745465
|
|
|
|
SUMMARY OF CR-CC(2,3) OR CR-CCSD(T)_L CALCULATIONS
|
|
|
|
THE MOST ACCURATE ENERGETICS IS PROVIDED BY CR-CC(2,3) = CR-CC(2,3),D
|
|
|
|
CCSD ENERGY: -263.5347479496 CORR.E= -0.8648744943
|
|
CR-CC(2,3),A OR CCSD(2)_T ENERGY: -263.5683698364 CORR.E= -0.8984963810
|
|
CR-CC(2,3) OR CR-CCSD(T)_L ENERGY: -263.5731733265 CORR.E= -0.9032998712
|
|
CPU TIME FOR TRIPLES CORRECTION FOR THIS STATE= 149.7
|
|
|
|
.... DONE WITH MMCC(2,3) TRIPLES CORRECTIONS ....
|
|
STEP CPU TIME = 149.68 TOTAL CPU TIME = 282.9 ( 4.7 MIN)
|
|
TOTAL WALL CLOCK TIME= 284.3 SECONDS, CPU UTILIZATION IS 99.49%
|
|
|
|
--------------------------------------
|
|
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 2.00438 1.86684
|
|
2 C 1 S 0.67549 0.48634
|
|
3 C 1 S 0.42900 0.26761
|
|
4 C 1 X 0.54557 0.48545
|
|
5 C 1 Y 0.75560 0.66712
|
|
6 C 1 Z 0.74052 0.64497
|
|
7 C 1 X 0.39408 0.41757
|
|
8 C 1 Y 0.19616 0.30793
|
|
9 C 1 Z 0.19104 0.33600
|
|
10 C 1 XX 0.02080 0.09038
|
|
11 C 1 YY 0.01277 0.18612
|
|
12 C 1 ZZ 0.01571 0.18428
|
|
13 C 1 XY 0.01153 0.03054
|
|
14 C 1 XZ 0.03352 0.01935
|
|
15 C 1 YZ 0.00000 0.08373
|
|
16 C 2 S 2.00438 1.86684
|
|
17 C 2 S 0.67549 0.48634
|
|
18 C 2 S 0.42900 0.26761
|
|
19 C 2 X 0.54557 0.48545
|
|
20 C 2 Y 0.75560 0.66712
|
|
21 C 2 Z 0.74052 0.64497
|
|
22 C 2 X 0.39408 0.41757
|
|
23 C 2 Y 0.19616 0.30793
|
|
24 C 2 Z 0.19104 0.33600
|
|
25 C 2 XX 0.02080 0.09038
|
|
26 C 2 YY 0.01277 0.18612
|
|
27 C 2 ZZ 0.01571 0.18428
|
|
28 C 2 XY 0.01153 0.03054
|
|
29 C 2 XZ 0.03352 0.01935
|
|
30 C 2 YZ 0.00000 0.08373
|
|
31 C 3 S 2.00393 1.86974
|
|
32 C 3 S 0.68760 0.49489
|
|
33 C 3 S 0.37449 0.26894
|
|
34 C 3 X 0.55154 0.49692
|
|
35 C 3 Y 0.73657 0.64988
|
|
36 C 3 Z 0.73630 0.64802
|
|
37 C 3 X 0.38221 0.40820
|
|
38 C 3 Y 0.17170 0.33765
|
|
39 C 3 Z 0.14238 0.28210
|
|
40 C 3 XX 0.04106 0.08998
|
|
41 C 3 YY 0.01414 0.20022
|
|
42 C 3 ZZ 0.01062 0.21096
|
|
43 C 3 XY 0.02077 0.01464
|
|
44 C 3 XZ 0.03244 0.04317
|
|
45 C 3 YZ 0.00000 0.07268
|
|
46 C 4 S 2.00393 1.86974
|
|
47 C 4 S 0.68760 0.49489
|
|
48 C 4 S 0.37449 0.26894
|
|
49 C 4 X 0.55154 0.49692
|
|
50 C 4 Y 0.73657 0.64988
|
|
51 C 4 Z 0.73630 0.64802
|
|
52 C 4 X 0.38221 0.40820
|
|
53 C 4 Y 0.17170 0.33765
|
|
54 C 4 Z 0.14238 0.28210
|
|
55 C 4 XX 0.04106 0.08998
|
|
56 C 4 YY 0.01414 0.20022
|
|
57 C 4 ZZ 0.01062 0.21096
|
|
58 C 4 XY 0.02077 0.01464
|
|
59 C 4 XZ 0.03244 0.04317
|
|
60 C 4 YZ 0.00000 0.07268
|
|
61 N 5 S 2.00339 1.89862
|
|
62 N 5 S 0.81094 0.59149
|
|
63 N 5 S 0.75084 0.40296
|
|
64 N 5 X 0.60842 0.55777
|
|
65 N 5 Y 0.73297 0.66843
|
|
66 N 5 Z 0.91148 0.85328
|
|
67 N 5 X 0.44262 0.47595
|
|
68 N 5 Y 0.26787 0.39232
|
|
69 N 5 Z 0.53161 0.55688
|
|
70 N 5 XX 0.01868 0.15749
|
|
71 N 5 YY 0.01580 0.19836
|
|
72 N 5 ZZ 0.01244 0.17959
|
|
73 N 5 XY 0.01152 0.02036
|
|
74 N 5 XZ 0.01915 0.01407
|
|
75 N 5 YZ 0.00000 0.04116
|
|
76 N 6 S 2.00339 1.89862
|
|
77 N 6 S 0.81094 0.59149
|
|
78 N 6 S 0.75084 0.40296
|
|
79 N 6 X 0.60842 0.55777
|
|
80 N 6 Y 0.73297 0.66843
|
|
81 N 6 Z 0.91148 0.85328
|
|
82 N 6 X 0.44262 0.47595
|
|
83 N 6 Y 0.26787 0.39232
|
|
84 N 6 Z 0.53161 0.55688
|
|
85 N 6 XX 0.01868 0.15749
|
|
86 N 6 YY 0.01580 0.19836
|
|
87 N 6 ZZ 0.01244 0.17959
|
|
88 N 6 XY 0.01152 0.02036
|
|
89 N 6 XZ 0.01915 0.01407
|
|
90 N 6 YZ 0.00000 0.04116
|
|
91 H 7 S 0.75433 0.60070
|
|
92 H 7 S 0.17418 0.24152
|
|
93 H 7 X 0.00689 0.01849
|
|
94 H 7 Y 0.02099 0.04548
|
|
95 H 7 Z 0.00500 0.01485
|
|
96 H 8 S 0.75433 0.60070
|
|
97 H 8 S 0.17418 0.24152
|
|
98 H 8 X 0.00689 0.01849
|
|
99 H 8 Y 0.02099 0.04548
|
|
100 H 8 Z 0.00500 0.01485
|
|
101 H 9 S 0.75007 0.58582
|
|
102 H 9 S 0.18522 0.24147
|
|
103 H 9 X 0.00712 0.01853
|
|
104 H 9 Y 0.00995 0.02497
|
|
105 H 9 Z 0.01664 0.03719
|
|
106 H 10 S 0.75007 0.58582
|
|
107 H 10 S 0.18522 0.24147
|
|
108 H 10 X 0.00712 0.01853
|
|
109 H 10 Y 0.00995 0.02497
|
|
110 H 10 Z 0.01664 0.03719
|
|
|
|
----- MULLIKEN ATOMIC OVERLAP POPULATIONS -----
|
|
(OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2)
|
|
|
|
1 2 3 4 5
|
|
|
|
1 4.9841040
|
|
2 0.4573083 4.9841040
|
|
3 0.4048101 -0.0466375 4.7750144
|
|
4 -0.0466375 0.4048101 -0.0327546 4.7750144
|
|
5 -0.0412933 -0.0303210 0.5246855 -0.0872552 6.4947964
|
|
6 -0.0303210 -0.0412933 -0.0872552 0.5246855 0.2892429
|
|
7 -0.0485195 0.0064032 0.3900668 -0.0007711 -0.0212989
|
|
8 0.0064032 -0.0485195 -0.0007711 0.3900668 0.0045434
|
|
9 0.3862640 -0.0459537 -0.0268518 0.0054281 0.0051123
|
|
10 -0.0459537 0.3862640 0.0054281 -0.0268518 -0.0004986
|
|
|
|
6 7 8 9 10
|
|
|
|
6 6.4947964
|
|
7 0.0045434 0.6380210
|
|
8 -0.0212989 0.0000444 0.6380210
|
|
9 -0.0004986 -0.0070020 -0.0001083 0.6626650
|
|
10 0.0051123 -0.0001083 -0.0070020 -0.0100470 0.6626650
|
|
|
|
TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS
|
|
ATOM MULL.POP. CHARGE LOW.POP. CHARGE
|
|
1 C 6.026165 -0.026165 6.074246 -0.074246
|
|
2 C 6.026165 -0.026165 6.074246 -0.074246
|
|
3 C 5.905735 0.094265 6.087985 -0.087985
|
|
4 C 5.905735 0.094265 6.087985 -0.087985
|
|
5 N 7.137714 -0.137714 7.008728 -0.008728
|
|
6 N 7.137714 -0.137714 7.008728 -0.008728
|
|
7 H 0.961379 0.038621 0.921047 0.078953
|
|
8 H 0.961379 0.038621 0.921047 0.078953
|
|
9 H 0.969008 0.030992 0.907994 0.092006
|
|
10 H 0.969008 0.030992 0.907994 0.092006
|
|
|
|
MULLIKEN SPHERICAL HARMONIC POPULATIONS
|
|
ATOM S P D F G H I TOTAL
|
|
1 C 3.11 2.82 0.09 0.00 0.00 0.00 0.00 6.03
|
|
2 C 3.11 2.82 0.09 0.00 0.00 0.00 0.00 6.03
|
|
3 C 3.07 2.72 0.12 0.00 0.00 0.00 0.00 5.91
|
|
4 C 3.07 2.72 0.12 0.00 0.00 0.00 0.00 5.91
|
|
5 N 3.57 3.49 0.08 0.00 0.00 0.00 0.00 7.14
|
|
6 N 3.57 3.49 0.08 0.00 0.00 0.00 0.00 7.14
|
|
7 H 0.93 0.03 0.00 0.00 0.00 0.00 0.00 0.96
|
|
8 H 0.93 0.03 0.00 0.00 0.00 0.00 0.00 0.96
|
|
9 H 0.94 0.03 0.00 0.00 0.00 0.00 0.00 0.97
|
|
10 H 0.94 0.03 0.00 0.00 0.00 0.00 0.00 0.97
|
|
|
|
-------------------------------
|
|
BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050
|
|
-------------------------------
|
|
|
|
BOND BOND BOND
|
|
ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER
|
|
1 2 1.377 1.415 1 3 1.395 1.278 1 6 2.762 0.073
|
|
1 9 1.079 0.923 2 4 1.395 1.278 2 5 2.762 0.073
|
|
2 10 1.079 0.923 3 4 2.638 0.065 3 5 1.332 1.494
|
|
3 7 1.080 0.930 4 6 1.332 1.494 4 8 1.080 0.930
|
|
5 6 1.336 1.201
|
|
|
|
TOTAL BONDED FREE
|
|
ATOM VALENCE VALENCE VALENCE
|
|
1 C 4.047 3.691 0.355
|
|
2 C 4.047 3.691 0.355
|
|
3 C 4.133 3.776 0.357
|
|
4 C 4.133 3.776 0.357
|
|
5 N 3.223 2.804 0.419
|
|
6 N 3.223 2.804 0.419
|
|
7 H 1.003 0.938 0.064
|
|
8 H 1.003 0.938 0.064
|
|
9 H 0.996 0.931 0.064
|
|
10 H 0.996 0.931 0.064
|
|
|
|
---------------------
|
|
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 -3.909696 3.909696
|
|
...... END OF PROPERTY EVALUATION ......
|
|
STEP CPU TIME = 0.02 TOTAL CPU TIME = 282.9 ( 4.7 MIN)
|
|
TOTAL WALL CLOCK TIME= 284.3 SECONDS, CPU UTILIZATION IS 99.49%
|
|
39483401 WORDS OF DYNAMIC MEMORY USED
|
|
EXECUTION OF GAMESS TERMINATED NORMALLY Mon Jul 26 16:41:26 2021
|
|
DDI: 263640 bytes (0.3 MB / 0 MWords) used by master data server.
|
|
|
|
----------------------------------------
|
|
CPU timing information for all processes
|
|
========================================
|
|
0: 269.293 + 13.603 = 282.896
|
|
----------------------------------------
|
|
ddikick.x: exited gracefully.
|
|
----- accounting info -----
|
|
Files used on the master node compute-1-5.local were:
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|
-rw-rw-r-- 1 scemama scemama 655040 Jul 26 16:41 /state/partition1/1174837/pyridazine.dat
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|
-rw-rw-r-- 1 scemama scemama 1038 Jul 26 16:36 /state/partition1/1174837/pyridazine.F05
|
|
-rw-rw-r-- 1 scemama scemama 109089696 Jul 26 16:36 /state/partition1/1174837/pyridazine.F08
|
|
-rw-rw-r-- 1 scemama scemama 36762080 Jul 26 16:36 /state/partition1/1174837/pyridazine.F09
|
|
-rw-rw-r-- 1 scemama scemama 2454000 Jul 26 16:41 /state/partition1/1174837/pyridazine.F10
|
|
-rw-rw-r-- 1 scemama scemama 6865408 Jul 26 16:38 /state/partition1/1174837/pyridazine.F70
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|
-rw-rw-r-- 1 scemama scemama 124101600 Jul 26 16:38 /state/partition1/1174837/pyridazine.F71
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|
-rw-rw-r-- 1 scemama scemama 1116128224 Jul 26 16:36 /state/partition1/1174837/pyridazine.F72
|
|
-rw-rw-r-- 1 scemama scemama 69720 Jul 26 16:38 /state/partition1/1174837/pyridazine.F73
|
|
-rw-rw-r-- 1 scemama scemama 173602800 Jul 26 16:38 /state/partition1/1174837/pyridazine.F74
|
|
-rw-rw-r-- 1 scemama scemama 0 Jul 26 16:36 /state/partition1/1174837/pyridazine.F75
|
|
-rw-rw-r-- 1 scemama scemama 11205000 Jul 26 16:39 /state/partition1/1174837/pyridazine.F76
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|
-rw-rw-r-- 1 scemama scemama 343072200 Jul 26 16:39 /state/partition1/1174837/pyridazine.F77
|
|
-rw-rw-r-- 1 scemama scemama 0 Jul 26 16:38 /state/partition1/1174837/pyridazine.F80
|
|
-rw-rw-r-- 1 scemama scemama 0 Jul 26 16:38 /state/partition1/1174837/pyridazine.F81
|
|
-rw-rw-r-- 1 scemama scemama 12400200 Jul 26 16:38 /state/partition1/1174837/pyridazine.F82
|
|
-rw-rw-r-- 1 scemama scemama 0 Jul 26 16:38 /state/partition1/1174837/pyridazine.F83
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|
-rw-rw-r-- 1 scemama scemama 0 Jul 26 16:38 /state/partition1/1174837/pyridazine.F84
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-rw-rw-r-- 1 scemama scemama 1215000 Jul 26 16:38 /state/partition1/1174837/pyridazine.F85
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|
-rw-rw-r-- 1 scemama scemama 379666568 Jul 26 16:38 /state/partition1/1174837/pyridazine.F86
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|
-rw-rw-r-- 1 scemama scemama 0 Jul 26 16:38 /state/partition1/1174837/pyridazine.F87
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|
-rw-rw-r-- 1 scemama scemama 0 Jul 26 16:38 /state/partition1/1174837/pyridazine.F88
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|
-rw-rw-r-- 1 scemama scemama 12410160 Jul 26 16:38 /state/partition1/1174837/pyridazine.F89
|
|
-rw-rw-r-- 1 scemama scemama 881792 Jul 26 16:38 /state/partition1/1174837/pyridazine.F90
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|
-rw-rw-r-- 1 scemama scemama 3306720 Jul 26 16:38 /state/partition1/1174837/pyridazine.F91
|
|
-rw-rw-r-- 1 scemama scemama 0 Jul 26 16:38 /state/partition1/1174837/pyridazine.F92
|
|
-rw-rw-r-- 1 scemama scemama 0 Jul 26 16:38 /state/partition1/1174837/pyridazine.F93
|
|
-rw-rw-r-- 1 scemama scemama 0 Jul 26 16:38 /state/partition1/1174837/pyridazine.F94
|
|
-rw-rw-r-- 1 scemama scemama 49800 Jul 26 16:38 /state/partition1/1174837/pyridazine.F95
|
|
-rw-rw-r-- 1 scemama scemama 62001000 Jul 26 16:38 /state/partition1/1174837/pyridazine.F96
|
|
-rw-rw-r-- 1 scemama scemama 24820320 Jul 26 16:38 /state/partition1/1174837/pyridazine.F97
|
|
-rw-rw-r-- 1 scemama scemama 49800 Jul 26 16:38 /state/partition1/1174837/pyridazine.F98
|
|
-rw-rw-r-- 1 scemama scemama 62001000 Jul 26 16:38 /state/partition1/1174837/pyridazine.F99
|