5352 lines
340 KiB
Plaintext
5352 lines
340 KiB
Plaintext
----- GAMESS execution script 'rungms' -----
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This job is running on host compute-1-7.local
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under operating system Linux at Mon Jul 26 16:38:33 CEST 2021
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SLURM has assigned the following compute nodes to this run:
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compute-1-7
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Available scratch disk space (Kbyte units) at beginning of the job is
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Filesystem 1K-blocks Used Available Use% Mounted on
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/dev/sda5 550373256 73756 522319008 1% /state/partition1
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GAMESS temporary binary files will be written to /state/partition1/1174840
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GAMESS supplementary output files will be written to /state/partition1/1174840
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Copying input file pyrrole.inp to your run's scratch directory...
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reading your own /home/scemama/.gmsrc
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Distributed Data Interface kickoff program.
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Initiating 1 compute processes on 1 nodes to run the following command:
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/share/apps/common/gamess/gms14/gamess.00.x pyrrole
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******************************************************
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* GAMESS VERSION = 5 DEC 2014 (R1) *
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* FROM IOWA STATE UNIVERSITY *
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* M.W.SCHMIDT, K.K.BALDRIDGE, J.A.BOATZ, S.T.ELBERT, *
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* M.S.GORDON, J.H.JENSEN, S.KOSEKI, N.MATSUNAGA, *
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* K.A.NGUYEN, S.J.SU, T.L.WINDUS, *
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* TOGETHER WITH M.DUPUIS, J.A.MONTGOMERY *
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* J.COMPUT.CHEM. 14, 1347-1363(1993) *
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**************** 64 BIT INTEL VERSION ****************
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SINCE 1993, STUDENTS AND POSTDOCS WORKING AT IOWA STATE UNIVERSITY
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AND ALSO IN THEIR VARIOUS JOBS AFTER LEAVING ISU HAVE MADE IMPORTANT
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CONTRIBUTIONS TO THE CODE:
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IVANA ADAMOVIC, CHRISTINE AIKENS, YURI ALEXEEV, POOJA ARORA,
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ANDREY ASADCHEV, ROB BELL, PRADIPTA BANDYOPADHYAY, JONATHAN BENTZ,
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BRETT BODE, KURT BRORSEN, CALEB CARLIN, GALINA CHABAN, WEI CHEN,
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CHEOL HO CHOI, PAUL DAY, ALBERT DEFUSCO, NUWAN DESILVA, TIM DUDLEY,
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DMITRI FEDOROV, GRAHAM FLETCHER, MARK FREITAG, KURT GLAESEMANN,
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DAN KEMP, GRANT MERRILL, NORIYUKI MINEZAWA, JONATHAN MULLIN,
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TAKESHI NAGATA, SEAN NEDD, HEATHER NETZLOFF, BOSILJKA NJEGIC, RYAN OLSON,
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MIKE PAK, SPENCER PRUITT, LUKE ROSKOP, JIM SHOEMAKER, LYUDMILA SLIPCHENKO,
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TONY SMITH, SAROM SOK, JIE SONG, TETSUYA TAKETSUGU, SIMON WEBB,
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PENG XU, SOOHAENG YOO, FEDERICO ZAHARIEV
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ADDITIONAL CODE HAS BEEN PROVIDED BY COLLABORATORS IN OTHER GROUPS:
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IOWA STATE UNIVERSITY:
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JOE IVANIC, AARON WEST, LAIMUTIS BYTAUTAS, KLAUS RUEDENBERG
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UNIVERSITY OF TOKYO: KIMIHIKO HIRAO, TAKAHITO NAKAJIMA,
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TAKAO TSUNEDA, MUNEAKI KAMIYA, SUSUMU YANAGISAWA,
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KIYOSHI YAGI, MAHITO CHIBA, SEIKEN TOKURA, NAOAKI KAWAKAMI
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UNIVERSITY OF AARHUS: FRANK JENSEN
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UNIVERSITY OF IOWA: VISVALDAS KAIRYS, HUI LI
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NATIONAL INST. OF STANDARDS AND TECHNOLOGY: WALT STEVENS, DAVID GARMER
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UNIVERSITY OF PISA: BENEDETTA MENNUCCI, JACOPO TOMASI
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UNIVERSITY OF MEMPHIS: HENRY KURTZ, PRAKASHAN KORAMBATH
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UNIVERSITY OF ALBERTA: TOBY ZENG, MARIUSZ KLOBUKOWSKI
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UNIVERSITY OF NEW ENGLAND: MARK SPACKMAN
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MIE UNIVERSITY: HIROAKI UMEDA
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NAT. INST. OF ADVANCED INDUSTRIAL SCIENCE AND TECHNOLOGY: KAZUO KITAURA
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MICHIGAN STATE UNIVERSITY:
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KAROL KOWALSKI, MARTA WLOCH, JEFFREY GOUR, JESSE LUTZ,
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WEI LI, PIOTR PIECUCH
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UNIVERSITY OF SILESIA: MONIKA MUSIAL, STANISLAW KUCHARSKI
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FACULTES UNIVERSITAIRES NOTRE-DAME DE LA PAIX:
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OLIVIER QUINET, BENOIT CHAMPAGNE
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UNIVERSITY OF CALIFORNIA - SANTA BARBARA: BERNARD KIRTMAN
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INSTITUTE FOR MOLECULAR SCIENCE:
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KAZUYA ISHIMURA, MICHIO KATOUDA, AND SHIGERU NAGASE
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UNIVERSITY OF NOTRE DAME: ANNA POMOGAEVA, DAN CHIPMAN
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KYUSHU UNIVERSITY:
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HARUYUKI NAKANO,
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FENG LONG GU, JACEK KORCHOWIEC, MARCIN MAKOWSKI, AND YURIKO AOKI,
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HIROTOSHI MORI AND EISAKU MIYOSHI
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PENNSYLVANIA STATE UNIVERSITY:
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TZVETELIN IORDANOV, CHET SWALINA, JONATHAN SKONE,
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SHARON HAMMES-SCHIFFER
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WASEDA UNIVERSITY:
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MASATO KOBAYASHI, TOMOKO AKAMA, TSUGUKI TOUMA,
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TAKESHI YOSHIKAWA, YASUHIRO IKABATA, HIROMI NAKAI
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NANJING UNIVERSITY: SHUHUA LI
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UNIVERSITY OF NEBRASKA:
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PEIFENG SU, DEJUN SI, NANDUN THELLAMUREGE, YALI WANG, HUI LI
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UNIVERSITY OF ZURICH: ROBERTO PEVERATI, KIM BALDRIDGE
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N. COPERNICUS UNIVERSITY AND JACKSON STATE UNIVERSITY:
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MARIA BARYSZ
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UNIVERSITY OF COPENHAGEN: CASPER STEINMANN
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TOKYO INSTITUTE OF TECHNOLOGY: HIROYA NAKATA
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NAGOYA UNIVERSITY: YOSHIO NISHIMOTO, STEPHAN IRLE
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EXECUTION OF GAMESS BEGUN Mon Jul 26 16:38:34 2021
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ECHO OF THE FIRST FEW INPUT CARDS -
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INPUT CARD> $CONTRL
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INPUT CARD> EXETYP=RUN COORD=UNIQUE UNITS=ANGS
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INPUT CARD> RUNTYP=ENERGY SCFTYP=RHF CITYP=NONE CCTYP=CR-CCL
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INPUT CARD> MAXIT=100
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INPUT CARD> ISPHER=1
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INPUT CARD> MULT=1
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INPUT CARD> ICHARG=0
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INPUT CARD> MPLEVL=0
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INPUT CARD> MAXIT=200
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INPUT CARD> $END
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INPUT CARD>
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INPUT CARD> $SYSTEM
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INPUT CARD> MEMORY=40000000
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INPUT CARD> PARALL=.FALSE.
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INPUT CARD> $END
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INPUT CARD>
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INPUT CARD> $GUESS
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INPUT CARD> GUESS=HUCKEL
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INPUT CARD> $END
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INPUT CARD>
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INPUT CARD> $SCF
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INPUT CARD> SOSCF=.T.
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INPUT CARD> DIIS=.F.
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INPUT CARD> NOCONV=.F.
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INPUT CARD> SHIFT=.T.
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INPUT CARD> DAMP=.T.
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INPUT CARD> RSTRCT=.F.
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INPUT CARD> $END
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INPUT CARD>
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INPUT CARD> $BASIS
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INPUT CARD> GBASIS=CCD
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INPUT CARD> $END
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INPUT CARD>
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INPUT CARD> $DATA
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INPUT CARD>title
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INPUT CARD>C1 0
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INPUT CARD>C 6.0 0.00000000 1.12145687 0.33167012
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INPUT CARD>C 6.0 0.00000000 -1.12145687 0.33167012
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INPUT CARD>C 6.0 0.00000000 0.71210775 -0.98166028
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INPUT CARD>C 6.0 0.00000000 -0.71210775 -0.98166028
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INPUT CARD>N 7.0 0.00000000 0.00000000 1.11621673
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INPUT CARD>H 1.0 0.00000000 0.00000000 2.11807071
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INPUT CARD>H 1.0 0.00000000 2.10426476 0.76640842
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INPUT CARD>H 1.0 0.00000000 -2.10426476 0.76640842
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INPUT CARD>H 1.0 0.00000000 1.35853844 -1.84067536
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INPUT CARD>H 1.0 0.00000000 -1.35853844 -1.84067536
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INPUT CARD> $END
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40000000 WORDS OF MEMORY AVAILABLE
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BASIS OPTIONS
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-------------
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GBASIS=CCD IGAUSS= 0 POLAR=NONE
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NDFUNC= 0 NFFUNC= 0 DIFFSP= F
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NPFUNC= 0 DIFFS= F BASNAM=
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RUN TITLE
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---------
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title
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THE POINT GROUP OF THE MOLECULE IS C1
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THE ORDER OF THE PRINCIPAL AXIS IS 0
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ATOM ATOMIC COORDINATES (BOHR)
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CHARGE X Y Z
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C 6.0 0.0000000000 2.1192461913 0.6267656451
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C 6.0 0.0000000000 -2.1192461913 0.6267656451
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C 6.0 0.0000000000 1.3456885212 -1.8550689422
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C 6.0 0.0000000000 -1.3456885212 -1.8550689422
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N 7.0 0.0000000000 0.0000000000 2.1093437626
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H 1.0 0.0000000000 0.0000000000 4.0025732645
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H 1.0 0.0000000000 3.9764838020 1.4483019085
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H 1.0 0.0000000000 -3.9764838020 1.4483019085
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H 1.0 0.0000000000 2.5672653954 -3.4783720628
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H 1.0 0.0000000000 -2.5672653954 -3.4783720628
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INTERNUCLEAR DISTANCES (ANGS.)
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------------------------------
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1 C 2 C 3 C 4 C 5 N
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1 C 0.0000000 2.2429137 * 1.3756466 * 2.2553926 * 1.3686413 *
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2 C 2.2429137 * 0.0000000 2.2553926 * 1.3756466 * 1.3686413 *
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3 C 1.3756466 * 2.2553926 * 0.0000000 1.4242155 * 2.2154425 *
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4 C 2.2553926 * 1.3756466 * 1.4242155 * 0.0000000 2.2154425 *
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5 N 1.3686413 * 1.3686413 * 2.2154425 * 2.2154425 * 0.0000000
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6 H 2.1092398 * 2.1092398 * 3.1804763 3.1804763 1.0018540 *
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7 H 1.0746668 * 3.2548852 2.2346913 * 3.3147697 2.1331423 *
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8 H 3.2548852 1.0746668 * 3.3147697 2.2346913 * 2.1331423 *
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9 H 2.1852443 * 3.2968867 1.0750719 * 2.2417588 * 3.2540494
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10 H 3.2968867 2.1852443 * 2.2417588 * 1.0750719 * 3.2540494
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6 H 7 H 8 H 9 H 10 H
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1 C 2.1092398 * 1.0746668 * 3.2548852 2.1852443 * 3.2968867
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2 C 2.1092398 * 3.2548852 1.0746668 * 3.2968867 2.1852443 *
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3 C 3.1804763 2.2346913 * 3.3147697 1.0750719 * 2.2417588 *
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4 C 3.1804763 3.3147697 2.2346913 * 2.2417588 * 1.0750719 *
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5 N 1.0018540 * 2.1331423 * 2.1331423 * 3.2540494 3.2540494
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6 H 0.0000000 2.5009840 * 2.5009840 * 4.1853670 4.1853670
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7 H 2.5009840 * 0.0000000 4.2085295 2.7116404 * 4.3345002
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8 H 2.5009840 * 4.2085295 0.0000000 4.3345002 2.7116404 *
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9 H 4.1853670 2.7116404 * 4.3345002 0.0000000 2.7170769 *
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10 H 4.1853670 4.3345002 2.7116404 * 2.7170769 * 0.0000000
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* ... LESS THAN 3.000
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ATOMIC BASIS SET
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----------------
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THE CONTRACTED PRIMITIVE FUNCTIONS HAVE BEEN UNNORMALIZED
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THE CONTRACTED BASIS FUNCTIONS ARE NOW NORMALIZED TO UNITY
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SHELL TYPE PRIMITIVE EXPONENT CONTRACTION COEFFICIENT(S)
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C
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1 S 1 6665.0000000 0.000691583963
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1 S 2 1000.0000000 0.005325796153
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1 S 3 228.0000000 0.027060721042
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1 S 4 64.7100000 0.101656846141
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1 S 5 21.0600000 0.274574823617
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1 S 6 7.4950000 0.448294318924
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1 S 7 2.7970000 0.284902610715
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1 S 8 0.5215000 0.015194859206
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2 S 9 6665.0000000 -0.000293269653
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2 S 10 1000.0000000 -0.002318035474
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2 S 11 228.0000000 -0.011499786039
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2 S 12 64.7100000 -0.046826727010
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2 S 13 21.0600000 -0.128466168750
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2 S 14 7.4950000 -0.301266272463
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2 S 15 2.7970000 -0.255630702330
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2 S 16 0.5215000 1.093793361012
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3 S 17 0.1596000 1.000000000000
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4 P 18 9.4390000 0.056979251590
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4 P 19 2.0020000 0.313207211501
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4 P 20 0.5456000 0.760376741738
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5 P 21 0.1517000 1.000000000000
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6 D 22 0.5500000 1.000000000000
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C
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7 S 23 6665.0000000 0.000691583963
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7 S 24 1000.0000000 0.005325796153
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7 S 25 228.0000000 0.027060721042
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7 S 26 64.7100000 0.101656846141
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7 S 27 21.0600000 0.274574823617
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7 S 28 7.4950000 0.448294318924
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7 S 29 2.7970000 0.284902610715
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7 S 30 0.5215000 0.015194859206
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8 S 31 6665.0000000 -0.000293269653
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8 S 32 1000.0000000 -0.002318035474
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8 S 33 228.0000000 -0.011499786039
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8 S 34 64.7100000 -0.046826727010
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8 S 35 21.0600000 -0.128466168750
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8 S 36 7.4950000 -0.301266272463
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8 S 37 2.7970000 -0.255630702330
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8 S 38 0.5215000 1.093793361012
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9 S 39 0.1596000 1.000000000000
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10 P 40 9.4390000 0.056979251590
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10 P 41 2.0020000 0.313207211501
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10 P 42 0.5456000 0.760376741738
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11 P 43 0.1517000 1.000000000000
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12 D 44 0.5500000 1.000000000000
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C
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13 S 45 6665.0000000 0.000691583963
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13 S 46 1000.0000000 0.005325796153
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13 S 47 228.0000000 0.027060721042
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13 S 48 64.7100000 0.101656846141
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13 S 49 21.0600000 0.274574823617
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13 S 50 7.4950000 0.448294318924
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13 S 51 2.7970000 0.284902610715
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13 S 52 0.5215000 0.015194859206
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14 S 53 6665.0000000 -0.000293269653
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14 S 54 1000.0000000 -0.002318035474
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14 S 55 228.0000000 -0.011499786039
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14 S 56 64.7100000 -0.046826727010
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14 S 57 21.0600000 -0.128466168750
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14 S 58 7.4950000 -0.301266272463
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14 S 59 2.7970000 -0.255630702330
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14 S 60 0.5215000 1.093793361012
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15 S 61 0.1596000 1.000000000000
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16 P 62 9.4390000 0.056979251590
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16 P 63 2.0020000 0.313207211501
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16 P 64 0.5456000 0.760376741738
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17 P 65 0.1517000 1.000000000000
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18 D 66 0.5500000 1.000000000000
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C
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19 S 67 6665.0000000 0.000691583963
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19 S 68 1000.0000000 0.005325796153
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19 S 69 228.0000000 0.027060721042
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19 S 70 64.7100000 0.101656846141
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19 S 71 21.0600000 0.274574823617
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19 S 72 7.4950000 0.448294318924
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19 S 73 2.7970000 0.284902610715
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19 S 74 0.5215000 0.015194859206
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20 S 75 6665.0000000 -0.000293269653
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20 S 76 1000.0000000 -0.002318035474
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|
20 S 77 228.0000000 -0.011499786039
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|
20 S 78 64.7100000 -0.046826727010
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|
20 S 79 21.0600000 -0.128466168750
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20 S 80 7.4950000 -0.301266272463
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20 S 81 2.7970000 -0.255630702330
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20 S 82 0.5215000 1.093793361012
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21 S 83 0.1596000 1.000000000000
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22 P 84 9.4390000 0.056979251590
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22 P 85 2.0020000 0.313207211501
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22 P 86 0.5456000 0.760376741738
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23 P 87 0.1517000 1.000000000000
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24 D 88 0.5500000 1.000000000000
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N
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25 S 89 9046.0000000 0.000699617413
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25 S 90 1357.0000000 0.005386054630
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25 S 91 309.3000000 0.027391021189
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25 S 92 87.7300000 0.103150591982
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25 S 93 28.5600000 0.278570663317
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25 S 94 10.2100000 0.448294849454
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25 S 95 3.8380000 0.278085928395
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25 S 96 0.7466000 0.015431561233
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26 S 97 9046.0000000 -0.000304990096
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26 S 98 1357.0000000 -0.002408026379
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26 S 99 309.3000000 -0.011944448725
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26 S 100 87.7300000 -0.048925992909
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26 S 101 28.5600000 -0.134472724725
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26 S 102 10.2100000 -0.315112577700
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26 S 103 3.8380000 -0.242857832550
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26 S 104 0.7466000 1.094382206854
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27 S 105 0.2248000 1.000000000000
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28 P 106 13.5500000 0.058905676772
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28 P 107 2.9170000 0.320461106714
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28 P 108 0.7973000 0.753042061792
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29 P 109 0.2185000 1.000000000000
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30 D 110 0.8170000 1.000000000000
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H
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31 S 111 13.0100000 0.033498726390
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31 S 112 1.9620000 0.234800801174
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31 S 113 0.4446000 0.813682957883
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32 S 114 0.1220000 1.000000000000
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33 P 115 0.7270000 1.000000000000
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H
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34 S 116 13.0100000 0.033498726390
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34 S 117 1.9620000 0.234800801174
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34 S 118 0.4446000 0.813682957883
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35 S 119 0.1220000 1.000000000000
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36 P 120 0.7270000 1.000000000000
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H
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37 S 121 13.0100000 0.033498726390
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37 S 122 1.9620000 0.234800801174
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37 S 123 0.4446000 0.813682957883
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38 S 124 0.1220000 1.000000000000
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39 P 125 0.7270000 1.000000000000
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H
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40 S 126 13.0100000 0.033498726390
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40 S 127 1.9620000 0.234800801174
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40 S 128 0.4446000 0.813682957883
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41 S 129 0.1220000 1.000000000000
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42 P 130 0.7270000 1.000000000000
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H
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43 S 131 13.0100000 0.033498726390
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43 S 132 1.9620000 0.234800801174
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43 S 133 0.4446000 0.813682957883
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44 S 134 0.1220000 1.000000000000
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45 P 135 0.7270000 1.000000000000
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|
|
TOTAL NUMBER OF BASIS SET SHELLS = 45
|
|
NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 100
|
|
NOTE: THIS RUN WILL RESTRICT THE MO VARIATION SPACE TO SPHERICAL HARMONICS.
|
|
THE NUMBER OF ORBITALS KEPT IN THE VARIATIONAL SPACE WILL BE PRINTED LATER.
|
|
NUMBER OF ELECTRONS = 36
|
|
CHARGE OF MOLECULE = 0
|
|
SPIN MULTIPLICITY = 1
|
|
NUMBER OF OCCUPIED ORBITALS (ALPHA) = 18
|
|
NUMBER OF OCCUPIED ORBITALS (BETA ) = 18
|
|
TOTAL NUMBER OF ATOMS = 10
|
|
THE NUCLEAR REPULSION ENERGY IS 161.2755876211
|
|
|
|
$CONTRL OPTIONS
|
|
---------------
|
|
SCFTYP=RHF RUNTYP=ENERGY EXETYP=RUN
|
|
MPLEVL= 0 CITYP =NONE CCTYP =CR-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= 1 100 2 1
|
|
|
|
-------------------------------
|
|
INTEGRAL TRANSFORMATION OPTIONS
|
|
-------------------------------
|
|
NWORD = 0
|
|
CUTOFF = 1.0E-09 MPTRAN = 0
|
|
DIRTRF = F AOINTS =DUP
|
|
|
|
----------------------
|
|
INTEGRAL INPUT OPTIONS
|
|
----------------------
|
|
NOPK = 1 NORDER= 0 SCHWRZ= T
|
|
|
|
-------------------------------------------
|
|
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 95
|
|
|
|
DIMENSIONS OF THE SYMMETRY SUBSPACES ARE
|
|
A = 95
|
|
|
|
..... DONE SETTING UP THE RUN .....
|
|
STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.0 ( 0.0 MIN)
|
|
TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 25.00%
|
|
|
|
********************
|
|
1 ELECTRON INTEGRALS
|
|
********************
|
|
...... END OF ONE-ELECTRON INTEGRALS ......
|
|
STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.0 ( 0.0 MIN)
|
|
TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 40.00%
|
|
|
|
-------------
|
|
GUESS OPTIONS
|
|
-------------
|
|
GUESS =HUCKEL NORB = 0 NORDER= 0
|
|
MIX = F PRTMO = F PUNMO = F
|
|
TOLZ = 1.0E-08 TOLE = 1.0E-05
|
|
SYMDEN= F PURIFY= F
|
|
|
|
INITIAL GUESS ORBITALS GENERATED BY HUCKEL ROUTINE.
|
|
HUCKEL GUESS REQUIRES 83620 WORDS.
|
|
|
|
STATISTICS FOR GENERATION OF SYMMETRY ORBITAL -Q- MATRIX
|
|
NUMBER OF CARTESIAN ATOMIC ORBITALS= 100
|
|
NUMBER OF SPHERICAL CONTAMINANTS DROPPED= 5
|
|
NUMBER OF LINEARLY DEPENDENT MOS DROPPED= 0
|
|
TOTAL NUMBER OF MOS IN VARIATION SPACE= 95
|
|
|
|
SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BOTH SET(S).
|
|
18 ORBITALS ARE OCCUPIED ( 5 CORE ORBITALS).
|
|
6=A 7=A 8=A 9=A 10=A 11=A 12=A
|
|
13=A 14=A 15=A 16=A 17=A 18=A 19=A
|
|
20=A 21=A 22=A 23=A 24=A 25=A 26=A
|
|
27=A 28=A
|
|
...... END OF INITIAL ORBITAL SELECTION ......
|
|
STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.0 ( 0.0 MIN)
|
|
TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 42.86%
|
|
|
|
----------------------
|
|
AO INTEGRAL TECHNOLOGY
|
|
----------------------
|
|
S,P,L SHELL ROTATED AXIS INTEGRALS, REPROGRAMMED BY
|
|
KAZUYA ISHIMURA (IMS) AND JOSE SIERRA (SYNSTAR).
|
|
S,P,D,L SHELL ROTATED AXIS INTEGRALS PROGRAMMED BY
|
|
KAZUYA ISHIMURA (INSTITUTE FOR MOLECULAR SCIENCE).
|
|
S,P,D,F,G SHELL TO TOTAL QUARTET ANGULAR MOMENTUM SUM 5,
|
|
ERIC PROGRAM BY GRAHAM FLETCHER (ELORET AND NASA ADVANCED
|
|
SUPERCOMPUTING DIVISION, AMES RESEARCH CENTER).
|
|
S,P,D,F,G,L SHELL GENERAL RYS QUADRATURE PROGRAMMED BY
|
|
MICHEL DUPUIS (PACIFIC NORTHWEST NATIONAL LABORATORY).
|
|
|
|
--------------------
|
|
2 ELECTRON INTEGRALS
|
|
--------------------
|
|
|
|
THE -PK- OPTION IS OFF, THE INTEGRALS ARE NOT IN SUPERMATRIX FORM.
|
|
STORING 15000 INTEGRALS/RECORD ON DISK, USING 12 BYTES/INTEGRAL.
|
|
TWO ELECTRON INTEGRAL EVALUATION REQUIRES 91431 WORDS OF MEMORY.
|
|
SCHWARZ INEQUALITY OVERHEAD: 5050 INTEGRALS, T= 0.00
|
|
II,JST,KST,LST = 1 1 1 1 NREC = 1 INTLOC = 1
|
|
II,JST,KST,LST = 2 1 1 1 NREC = 1 INTLOC = 2
|
|
II,JST,KST,LST = 3 1 1 1 NREC = 1 INTLOC = 7
|
|
II,JST,KST,LST = 4 1 1 1 NREC = 1 INTLOC = 22
|
|
II,JST,KST,LST = 5 1 1 1 NREC = 1 INTLOC = 67
|
|
II,JST,KST,LST = 6 1 1 1 NREC = 1 INTLOC = 214
|
|
II,JST,KST,LST = 7 1 1 1 NREC = 1 INTLOC = 1189
|
|
II,JST,KST,LST = 8 1 1 1 NREC = 1 INTLOC = 1862
|
|
II,JST,KST,LST = 9 1 1 1 NREC = 1 INTLOC = 2707
|
|
II,JST,KST,LST = 10 1 1 1 NREC = 1 INTLOC = 3751
|
|
II,JST,KST,LST = 11 1 1 1 NREC = 1 INTLOC = 7128
|
|
II,JST,KST,LST = 12 1 1 1 NREC = 1 INTLOC =12125
|
|
II,JST,KST,LST = 13 1 1 1 NREC = 2 INTLOC =13688
|
|
II,JST,KST,LST = 14 1 1 1 NREC = 3 INTLOC = 7031
|
|
II,JST,KST,LST = 15 1 1 1 NREC = 4 INTLOC = 1325
|
|
II,JST,KST,LST = 16 1 1 1 NREC = 4 INTLOC =11622
|
|
II,JST,KST,LST = 17 1 1 1 NREC = 7 INTLOC = 415
|
|
II,JST,KST,LST = 18 1 1 1 NREC = 9 INTLOC =13280
|
|
II,JST,KST,LST = 19 1 1 1 NREC = 17 INTLOC =11531
|
|
II,JST,KST,LST = 20 1 1 1 NREC = 19 INTLOC = 8149
|
|
II,JST,KST,LST = 21 1 1 1 NREC = 21 INTLOC = 6714
|
|
II,JST,KST,LST = 22 1 1 1 NREC = 23 INTLOC = 7293
|
|
II,JST,KST,LST = 23 1 1 1 NREC = 29 INTLOC =12341
|
|
II,JST,KST,LST = 24 1 1 1 NREC = 37 INTLOC = 4202
|
|
II,JST,KST,LST = 25 1 1 1 NREC = 56 INTLOC = 2
|
|
II,JST,KST,LST = 26 1 1 1 NREC = 60 INTLOC = 2878
|
|
II,JST,KST,LST = 27 1 1 1 NREC = 64 INTLOC = 9467
|
|
II,JST,KST,LST = 28 1 1 1 NREC = 69 INTLOC = 4706
|
|
II,JST,KST,LST = 29 1 1 1 NREC = 83 INTLOC = 9245
|
|
II,JST,KST,LST = 30 1 1 1 NREC = 99 INTLOC =14256
|
|
II,JST,KST,LST = 31 1 1 1 NREC = 139 INTLOC = 5511
|
|
II,JST,KST,LST = 32 1 1 1 NREC = 147 INTLOC = 6343
|
|
II,JST,KST,LST = 33 1 1 1 NREC = 155 INTLOC =12835
|
|
II,JST,KST,LST = 34 1 1 1 NREC = 180 INTLOC =13245
|
|
II,JST,KST,LST = 35 1 1 1 NREC = 190 INTLOC =10197
|
|
II,JST,KST,LST = 36 1 1 1 NREC = 200 INTLOC =14440
|
|
II,JST,KST,LST = 37 1 1 1 NREC = 231 INTLOC = 551
|
|
II,JST,KST,LST = 38 1 1 1 NREC = 242 INTLOC = 6680
|
|
II,JST,KST,LST = 39 1 1 1 NREC = 254 INTLOC =11210
|
|
II,JST,KST,LST = 40 1 1 1 NREC = 288 INTLOC =10713
|
|
II,JST,KST,LST = 41 1 1 1 NREC = 301 INTLOC =13236
|
|
II,JST,KST,LST = 42 1 1 1 NREC = 316 INTLOC = 6300
|
|
II,JST,KST,LST = 43 1 1 1 NREC = 354 INTLOC = 2083
|
|
II,JST,KST,LST = 44 1 1 1 NREC = 369 INTLOC = 7546
|
|
II,JST,KST,LST = 45 1 1 1 NREC = 386 INTLOC = 7382
|
|
SCHWARZ INEQUALITY TEST SKIPPED 11683 INTEGRAL BLOCKS.
|
|
TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 6438099
|
|
430 INTEGRAL RECORDS WERE STORED ON DISK FILE 8.
|
|
...... END OF TWO-ELECTRON INTEGRALS .....
|
|
STEP CPU TIME = 1.75 TOTAL CPU TIME = 1.8 ( 0.0 MIN)
|
|
TOTAL WALL CLOCK TIME= 1.8 SECONDS, CPU UTILIZATION IS 97.27%
|
|
|
|
--------------------------
|
|
RHF SCF CALCULATION
|
|
--------------------------
|
|
|
|
NUCLEAR ENERGY = 161.2755876211
|
|
MAXIT = 200 NPUNCH= 2
|
|
EXTRAP=T DAMP=T SHIFT=T RSTRCT=F DIIS=F DEM=F SOSCF=T
|
|
DENSITY MATRIX CONV= 1.00E-06
|
|
SOSCF WILL OPTIMIZE 1386 ORBITAL ROTATIONS, SOGTOL= 0.250
|
|
MEMORY REQUIRED FOR RHF ITERS= 106944 WORDS.
|
|
|
|
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING
|
|
1 0 0 -208.2501886170 -208.2501886170 0.203681150 0.000000000 0.000000000 1.000000000
|
|
---------------START SECOND ORDER SCF---------------
|
|
2 1 0 -208.7572687696 -0.5070801526 0.233234536 0.080177227 0.000000000 0.000000000
|
|
3 2 0 -208.8013174760 -0.0440487064 0.065754108 0.039249717 0.000000000 0.000000000
|
|
4 3 0 -208.8279831517 -0.0266656757 0.006362995 0.003935905 0.000000000 0.000000000
|
|
5 4 0 -208.8285331615 -0.0005500098 0.004414639 0.003193482 0.000000000 0.000000000
|
|
6 5 0 -208.8286110469 -0.0000778854 0.000488164 0.000586357 0.000000000 0.000000000
|
|
7 6 0 -208.8286141416 -0.0000030947 0.000336099 0.000143251 0.000000000 0.000000000
|
|
8 7 0 -208.8286145935 -0.0000004518 0.000171062 0.000082513 0.000000000 0.000000000
|
|
9 8 0 -208.8286146839 -0.0000000904 0.000068357 0.000026641 0.000000000 0.000000000
|
|
10 9 0 -208.8286146986 -0.0000000148 0.000019793 0.000008116 0.000000000 0.000000000
|
|
11 10 0 -208.8286147000 -0.0000000013 0.000004006 0.000001851 0.000000000 0.000000000
|
|
12 11 0 -208.8286147000 -0.0000000001 0.000001860 0.000000421 0.000000000 0.000000000
|
|
13 12 0 -208.8286147000 -0.0000000000 0.000000313 0.000000115 0.000000000 0.000000000
|
|
|
|
RHF HAS CONVERGED, NOW COMPUTING EXACT TOTAL FOCK MATRIX
|
|
FOR USE DURING THE COUPLED CLUSTER CALCULATION THAT FOLLOWS.
|
|
|
|
-----------------
|
|
DENSITY CONVERGED
|
|
-----------------
|
|
TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER)
|
|
TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER)
|
|
|
|
FINAL RHF ENERGY IS -208.8286147000 AFTER 13 ITERATIONS
|
|
|
|
------------
|
|
EIGENVECTORS
|
|
------------
|
|
|
|
1 2 3 4 5
|
|
-15.6049 -11.2515 -11.2514 -11.2085 -11.2075
|
|
A A A A A
|
|
1 C 1 S 0.000095 0.708493 0.708364 -0.010991 0.010976
|
|
2 C 1 S 0.000076 0.003052 0.002868 -0.000327 0.000260
|
|
3 C 1 S 0.003051 -0.005289 -0.000904 0.003020 -0.002439
|
|
4 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
5 C 1 Y -0.000103 -0.000363 -0.000509 -0.000058 -0.000063
|
|
6 C 1 Z 0.000122 0.000568 0.000693 0.000133 0.000011
|
|
7 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
8 C 1 Y -0.002152 0.000598 -0.002632 -0.001367 0.000977
|
|
9 C 1 Z 0.000065 0.002278 -0.000605 -0.001316 0.000611
|
|
10 C 1 XX 0.000054 -0.000498 -0.000747 0.000167 -0.000290
|
|
11 C 1 YY -0.000095 0.000417 0.000811 -0.000083 0.000280
|
|
12 C 1 ZZ 0.000041 0.000081 -0.000064 -0.000083 0.000010
|
|
13 C 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
14 C 1 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
15 C 1 YZ 0.000247 0.000278 0.000256 -0.000240 0.000318
|
|
16 C 2 S 0.000095 -0.708493 0.708364 -0.010991 -0.010976
|
|
17 C 2 S 0.000076 -0.003052 0.002868 -0.000327 -0.000260
|
|
18 C 2 S 0.003051 0.005289 -0.000904 0.003020 0.002439
|
|
19 C 2 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
20 C 2 Y 0.000103 -0.000363 0.000509 0.000058 -0.000063
|
|
21 C 2 Z 0.000122 -0.000568 0.000693 0.000133 -0.000011
|
|
22 C 2 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
23 C 2 Y 0.002152 0.000598 0.002632 0.001367 0.000977
|
|
24 C 2 Z 0.000065 -0.002278 -0.000605 -0.001316 -0.000611
|
|
25 C 2 XX 0.000054 0.000498 -0.000747 0.000167 0.000290
|
|
26 C 2 YY -0.000095 -0.000417 0.000811 -0.000083 -0.000280
|
|
27 C 2 ZZ 0.000041 -0.000081 -0.000064 -0.000083 -0.000010
|
|
28 C 2 XY 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
29 C 2 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
30 C 2 YZ -0.000247 0.000278 -0.000256 0.000240 0.000318
|
|
31 C 3 S -0.000034 0.010502 0.010555 0.708425 -0.708759
|
|
32 C 3 S -0.000053 -0.000224 -0.000046 0.003090 -0.003447
|
|
33 C 3 S -0.000766 0.001833 -0.000859 -0.005691 0.008682
|
|
34 C 3 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
35 C 3 Y -0.000078 0.000014 -0.000119 0.000023 -0.000013
|
|
36 C 3 Z -0.000131 -0.000041 -0.000050 -0.000031 -0.000036
|
|
37 C 3 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
38 C 3 Y 0.000496 0.001347 0.000558 -0.000104 -0.002106
|
|
39 C 3 Z -0.000734 0.001769 -0.000614 -0.001269 0.001437
|
|
40 C 3 XX -0.000086 0.000261 0.000229 -0.000206 0.000713
|
|
41 C 3 YY 0.000065 -0.000064 0.000048 -0.000151 -0.000277
|
|
42 C 3 ZZ 0.000021 -0.000197 -0.000277 0.000357 -0.000436
|
|
43 C 3 XY 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
44 C 3 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
45 C 3 YZ -0.000070 0.000373 0.000194 -0.000213 0.000717
|
|
46 C 4 S -0.000034 -0.010502 0.010555 0.708425 0.708759
|
|
47 C 4 S -0.000053 0.000224 -0.000046 0.003090 0.003447
|
|
48 C 4 S -0.000766 -0.001833 -0.000859 -0.005691 -0.008682
|
|
49 C 4 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
50 C 4 Y 0.000078 0.000014 0.000119 -0.000023 -0.000013
|
|
51 C 4 Z -0.000131 0.000041 -0.000050 -0.000031 0.000036
|
|
52 C 4 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
53 C 4 Y -0.000496 0.001347 -0.000558 0.000104 -0.002106
|
|
54 C 4 Z -0.000734 -0.001769 -0.000614 -0.001269 -0.001437
|
|
55 C 4 XX -0.000086 -0.000261 0.000229 -0.000206 -0.000713
|
|
56 C 4 YY 0.000065 0.000064 0.000048 -0.000151 0.000277
|
|
57 C 4 ZZ 0.000021 0.000197 -0.000277 0.000357 0.000436
|
|
58 C 4 XY 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
59 C 4 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
60 C 4 YZ 0.000070 0.000373 -0.000194 0.000213 0.000717
|
|
61 N 5 S 1.001896 0.000000 0.000259 0.000146 0.000000
|
|
62 N 5 S 0.003435 0.000000 0.001034 0.000247 0.000000
|
|
63 N 5 S -0.008656 0.000000 -0.004935 -0.001541 0.000000
|
|
64 N 5 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
65 N 5 Y 0.000000 0.000239 0.000000 0.000000 -0.000009
|
|
66 N 5 Z 0.000039 0.000000 -0.000224 -0.000091 0.000000
|
|
67 N 5 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
68 N 5 Y 0.000000 -0.001914 0.000000 0.000000 0.000560
|
|
69 N 5 Z 0.002379 0.000000 0.003361 0.001105 0.000000
|
|
70 N 5 XX -0.000188 0.000000 0.000668 -0.000034 0.000000
|
|
71 N 5 YY -0.000195 0.000000 -0.000208 -0.000118 0.000000
|
|
72 N 5 ZZ 0.000383 0.000000 -0.000459 0.000152 0.000000
|
|
73 N 5 XY 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
74 N 5 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
75 N 5 YZ 0.000000 0.000328 0.000000 0.000000 0.000063
|
|
76 H 6 S -0.000582 0.000000 -0.000196 -0.000245 0.000000
|
|
77 H 6 S -0.000015 0.000000 -0.000534 -0.000183 0.000000
|
|
78 H 6 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
79 H 6 Y 0.000000 0.000282 0.000000 0.000000 -0.000097
|
|
80 H 6 Z 0.000725 0.000000 -0.000329 0.000067 0.000000
|
|
81 H 7 S -0.000040 -0.000668 -0.000476 0.000199 -0.000243
|
|
82 H 7 S 0.000528 0.000319 0.001804 0.000591 -0.000259
|
|
83 H 7 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
84 H 7 Y 0.000121 0.000478 0.000548 -0.000126 0.000159
|
|
85 H 7 Z -0.000117 0.000006 0.000174 -0.000010 0.000057
|
|
86 H 8 S -0.000040 0.000668 -0.000476 0.000199 0.000243
|
|
87 H 8 S 0.000528 -0.000319 0.001804 0.000591 0.000259
|
|
88 H 8 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
89 H 8 Y -0.000121 0.000478 -0.000548 0.000126 0.000159
|
|
90 H 8 Z -0.000117 -0.000006 0.000174 -0.000010 -0.000057
|
|
91 H 9 S -0.000156 0.000226 0.000130 -0.000450 0.000814
|
|
92 H 9 S -0.000264 0.000165 -0.000122 0.000707 -0.000241
|
|
93 H 9 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
94 H 9 Y 0.000018 -0.000167 -0.000118 0.000285 -0.000341
|
|
95 H 9 Z -0.000017 0.000113 0.000156 -0.000233 0.000551
|
|
96 H 10 S -0.000156 -0.000226 0.000130 -0.000450 -0.000814
|
|
97 H 10 S -0.000264 -0.000165 -0.000122 0.000707 0.000241
|
|
98 H 10 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
99 H 10 Y -0.000018 -0.000167 0.000118 -0.000285 -0.000341
|
|
100 H 10 Z -0.000017 -0.000113 0.000156 -0.000233 -0.000551
|
|
|
|
6 7 8 9 10
|
|
-1.2892 -1.0376 -0.9742 -0.7889 -0.7637
|
|
A A A A A
|
|
1 C 1 S -0.013215 -0.001407 -0.016818 0.004014 -0.002693
|
|
2 C 1 S 0.164636 0.076065 0.262347 -0.150869 0.062287
|
|
3 C 1 S 0.041904 0.038770 0.178446 -0.121018 0.047260
|
|
4 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
5 C 1 Y -0.097630 0.000715 -0.019313 0.019626 -0.021768
|
|
6 C 1 Z 0.028633 -0.134099 -0.016583 -0.003478 0.220534
|
|
7 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
8 C 1 Y 0.013397 0.012898 -0.024673 0.013917 -0.010683
|
|
9 C 1 Z 0.018122 -0.037127 -0.029246 0.012306 0.047334
|
|
10 C 1 XX -0.012071 -0.002510 -0.010590 0.005328 -0.003688
|
|
11 C 1 YY 0.009286 -0.003642 -0.002551 -0.017591 0.010723
|
|
12 C 1 ZZ 0.002785 0.006152 0.013141 0.012264 -0.007035
|
|
13 C 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
14 C 1 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
15 C 1 YZ -0.015834 0.023007 -0.003696 -0.002372 -0.015597
|
|
16 C 2 S -0.013215 -0.001407 0.016818 0.004014 0.002693
|
|
17 C 2 S 0.164636 0.076065 -0.262347 -0.150869 -0.062287
|
|
18 C 2 S 0.041904 0.038770 -0.178446 -0.121018 -0.047260
|
|
19 C 2 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
20 C 2 Y 0.097630 -0.000715 -0.019313 -0.019626 -0.021768
|
|
21 C 2 Z 0.028633 -0.134099 0.016583 -0.003478 -0.220534
|
|
22 C 2 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
23 C 2 Y -0.013397 -0.012898 -0.024673 -0.013917 -0.010683
|
|
24 C 2 Z 0.018122 -0.037127 0.029246 0.012306 -0.047334
|
|
25 C 2 XX -0.012071 -0.002510 0.010590 0.005328 0.003688
|
|
26 C 2 YY 0.009286 -0.003642 0.002551 -0.017591 -0.010723
|
|
27 C 2 ZZ 0.002785 0.006152 -0.013141 0.012264 0.007035
|
|
28 C 2 XY 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
29 C 2 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
30 C 2 YZ 0.015834 -0.023007 -0.003696 0.002372 -0.015597
|
|
31 C 3 S -0.005969 -0.019524 -0.010587 -0.009088 0.011813
|
|
32 C 3 S 0.087654 0.244426 0.133968 0.131590 -0.189849
|
|
33 C 3 S 0.062493 0.150291 0.078145 0.126504 -0.177425
|
|
34 C 3 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
35 C 3 Y -0.020680 -0.065234 0.073551 -0.073964 -0.120088
|
|
36 C 3 Z 0.050480 0.041198 0.076745 -0.150419 0.011798
|
|
37 C 3 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
38 C 3 Y -0.002053 -0.028122 0.010050 -0.029707 -0.027131
|
|
39 C 3 Z 0.016198 0.017239 0.022515 -0.030765 -0.019831
|
|
40 C 3 XX -0.005506 -0.012515 -0.004105 -0.002780 0.002359
|
|
41 C 3 YY -0.000563 0.013875 -0.012400 0.014059 0.005943
|
|
42 C 3 ZZ 0.006069 -0.001361 0.016504 -0.011280 -0.008302
|
|
43 C 3 XY 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
44 C 3 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
45 C 3 YZ 0.000524 0.002266 0.008546 -0.001873 -0.000951
|
|
46 C 4 S -0.005969 -0.019524 0.010587 -0.009088 -0.011813
|
|
47 C 4 S 0.087654 0.244426 -0.133968 0.131590 0.189849
|
|
48 C 4 S 0.062493 0.150291 -0.078145 0.126504 0.177425
|
|
49 C 4 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
50 C 4 Y 0.020680 0.065234 0.073551 0.073964 -0.120088
|
|
51 C 4 Z 0.050480 0.041198 -0.076745 -0.150419 -0.011798
|
|
52 C 4 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
53 C 4 Y 0.002053 0.028122 0.010050 0.029707 -0.027131
|
|
54 C 4 Z 0.016198 0.017239 -0.022515 -0.030765 0.019831
|
|
55 C 4 XX -0.005506 -0.012515 0.004105 -0.002780 -0.002359
|
|
56 C 4 YY -0.000563 0.013875 0.012400 0.014059 -0.005943
|
|
57 C 4 ZZ 0.006069 -0.001361 -0.016504 -0.011280 0.008302
|
|
58 C 4 XY 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
59 C 4 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
60 C 4 YZ -0.000524 -0.002266 0.008546 0.001873 -0.000951
|
|
61 N 5 S -0.016028 0.005847 0.000000 -0.003153 0.000000
|
|
62 N 5 S 0.345312 -0.201266 0.000000 0.079327 0.000000
|
|
63 N 5 S 0.312125 -0.170743 0.000000 0.083203 0.000000
|
|
64 N 5 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
65 N 5 Y 0.000000 0.000000 0.207061 0.000000 0.262419
|
|
66 N 5 Z -0.060953 -0.098172 0.000000 0.305627 0.000000
|
|
67 N 5 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
68 N 5 Y 0.000000 0.000000 0.101471 0.000000 0.144035
|
|
69 N 5 Z -0.064099 -0.014378 0.000000 0.109799 0.000000
|
|
70 N 5 XX -0.012275 0.000624 0.000000 0.002951 0.000000
|
|
71 N 5 YY 0.008154 -0.002372 0.000000 -0.010443 0.000000
|
|
72 N 5 ZZ 0.004121 0.001748 0.000000 0.007492 0.000000
|
|
73 N 5 XY 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
74 N 5 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
75 N 5 YZ 0.000000 0.000000 -0.019034 0.000000 -0.008938
|
|
76 H 6 S 0.120027 -0.161484 0.000000 0.284630 0.000000
|
|
77 H 6 S 0.009307 -0.012502 0.000000 0.059446 0.000000
|
|
78 H 6 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
79 H 6 Y 0.000000 0.000000 0.004073 0.000000 0.005844
|
|
80 H 6 Z -0.022037 0.025333 0.000000 -0.032506 0.000000
|
|
81 H 7 S 0.032900 0.005746 0.125528 -0.079506 0.087733
|
|
82 H 7 S -0.011133 -0.003467 0.026064 -0.020827 0.026564
|
|
83 H 7 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
84 H 7 Y -0.008052 0.001066 -0.015256 0.007598 -0.009372
|
|
85 H 7 Z -0.001301 -0.002081 -0.006859 0.000323 0.000700
|
|
86 H 8 S 0.032900 0.005746 -0.125528 -0.079506 -0.087733
|
|
87 H 8 S -0.011133 -0.003467 -0.026064 -0.020827 -0.026564
|
|
88 H 8 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
89 H 8 Y 0.008052 -0.001066 -0.015256 -0.007598 -0.009372
|
|
90 H 8 Z -0.001301 -0.002081 0.006859 0.000323 -0.000700
|
|
91 H 9 S 0.012227 0.083005 0.060477 0.131838 -0.176837
|
|
92 H 9 S 0.000073 0.010808 0.009600 0.031618 -0.045765
|
|
93 H 9 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
94 H 9 Y -0.001268 -0.008599 -0.002534 -0.010556 0.010092
|
|
95 H 9 Z 0.002244 0.009137 0.008797 0.009430 -0.016081
|
|
96 H 10 S 0.012227 0.083005 -0.060477 0.131838 0.176837
|
|
97 H 10 S 0.000073 0.010808 -0.009600 0.031618 0.045765
|
|
98 H 10 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
99 H 10 Y 0.001268 0.008599 -0.002534 0.010556 0.010092
|
|
100 H 10 Z 0.002244 0.009137 -0.008797 0.009430 0.016081
|
|
|
|
11 12 13 14 15
|
|
-0.7323 -0.5872 -0.5785 -0.5628 -0.5425
|
|
A A A A A
|
|
1 C 1 S -0.007950 0.000672 0.005404 0.000000 -0.000422
|
|
2 C 1 S 0.120400 0.011935 -0.010609 0.000000 -0.078110
|
|
3 C 1 S 0.131023 -0.017421 -0.035856 0.000000 -0.131231
|
|
4 C 1 X 0.000000 0.000000 0.000000 0.222201 0.000000
|
|
5 C 1 Y 0.239457 0.027220 -0.312421 0.000000 0.066350
|
|
6 C 1 Z 0.012273 -0.205304 0.015250 0.000000 0.233698
|
|
7 C 1 X 0.000000 0.000000 0.000000 0.115877 0.000000
|
|
8 C 1 Y 0.056037 0.015198 -0.103926 0.000000 0.048041
|
|
9 C 1 Z 0.008199 -0.054822 0.002235 0.000000 0.102208
|
|
10 C 1 XX 0.003232 0.002238 -0.004126 0.000000 -0.001828
|
|
11 C 1 YY -0.014372 -0.017663 -0.009559 0.000000 0.004182
|
|
12 C 1 ZZ 0.011140 0.015424 0.013685 0.000000 -0.002354
|
|
13 C 1 XY 0.000000 0.000000 0.000000 -0.024568 0.000000
|
|
14 C 1 XZ 0.000000 0.000000 0.000000 0.004030 0.000000
|
|
15 C 1 YZ 0.008230 0.021004 -0.029697 0.000000 -0.016833
|
|
16 C 2 S -0.007950 0.000672 -0.005404 0.000000 0.000422
|
|
17 C 2 S 0.120400 0.011935 0.010609 0.000000 0.078110
|
|
18 C 2 S 0.131023 -0.017421 0.035856 0.000000 0.131231
|
|
19 C 2 X 0.000000 0.000000 0.000000 0.222201 0.000000
|
|
20 C 2 Y -0.239457 -0.027220 -0.312421 0.000000 0.066350
|
|
21 C 2 Z 0.012273 -0.205304 -0.015250 0.000000 -0.233698
|
|
22 C 2 X 0.000000 0.000000 0.000000 0.115877 0.000000
|
|
23 C 2 Y -0.056037 -0.015198 -0.103926 0.000000 0.048041
|
|
24 C 2 Z 0.008199 -0.054822 -0.002235 0.000000 -0.102208
|
|
25 C 2 XX 0.003232 0.002238 0.004126 0.000000 0.001828
|
|
26 C 2 YY -0.014372 -0.017663 0.009559 0.000000 -0.004182
|
|
27 C 2 ZZ 0.011140 0.015424 -0.013685 0.000000 0.002354
|
|
28 C 2 XY 0.000000 0.000000 0.000000 0.024568 0.000000
|
|
29 C 2 XZ 0.000000 0.000000 0.000000 0.004030 0.000000
|
|
30 C 2 YZ -0.008230 -0.021004 -0.029697 0.000000 -0.016833
|
|
31 C 3 S -0.002458 0.001624 -0.001474 0.000000 -0.004868
|
|
32 C 3 S -0.006541 0.022218 0.056252 0.000000 0.007880
|
|
33 C 3 S 0.006957 0.025704 0.072587 0.000000 0.077923
|
|
34 C 3 X 0.000000 0.000000 0.000000 0.146888 0.000000
|
|
35 C 3 Y 0.134285 -0.077057 0.010502 0.000000 0.038775
|
|
36 C 3 Z -0.021066 0.262342 0.005035 0.000000 -0.294236
|
|
37 C 3 X 0.000000 0.000000 0.000000 0.074436 0.000000
|
|
38 C 3 Y 0.045937 -0.021616 -0.009373 0.000000 0.005485
|
|
39 C 3 Z -0.007446 0.102465 0.002722 0.000000 -0.073316
|
|
40 C 3 XX 0.002291 -0.002174 0.000507 0.000000 -0.001071
|
|
41 C 3 YY -0.004283 0.000948 -0.011498 0.000000 0.007699
|
|
42 C 3 ZZ 0.001992 0.001226 0.010991 0.000000 -0.006628
|
|
43 C 3 XY 0.000000 0.000000 0.000000 -0.005027 0.000000
|
|
44 C 3 XZ 0.000000 0.000000 0.000000 0.014209 0.000000
|
|
45 C 3 YZ 0.009178 0.000480 -0.013790 0.000000 -0.032294
|
|
46 C 4 S -0.002458 0.001624 0.001474 0.000000 0.004868
|
|
47 C 4 S -0.006541 0.022218 -0.056252 0.000000 -0.007880
|
|
48 C 4 S 0.006957 0.025704 -0.072587 0.000000 -0.077923
|
|
49 C 4 X 0.000000 0.000000 0.000000 0.146888 0.000000
|
|
50 C 4 Y -0.134285 0.077057 0.010502 0.000000 0.038775
|
|
51 C 4 Z -0.021066 0.262342 -0.005035 0.000000 0.294236
|
|
52 C 4 X 0.000000 0.000000 0.000000 0.074436 0.000000
|
|
53 C 4 Y -0.045937 0.021616 -0.009373 0.000000 0.005485
|
|
54 C 4 Z -0.007446 0.102465 -0.002722 0.000000 0.073316
|
|
55 C 4 XX 0.002291 -0.002174 -0.000507 0.000000 0.001071
|
|
56 C 4 YY -0.004283 0.000948 0.011498 0.000000 -0.007699
|
|
57 C 4 ZZ 0.001992 0.001226 -0.010991 0.000000 0.006628
|
|
58 C 4 XY 0.000000 0.000000 0.000000 0.005027 0.000000
|
|
59 C 4 XZ 0.000000 0.000000 0.000000 0.014209 0.000000
|
|
60 C 4 YZ -0.009178 -0.000480 -0.013790 0.000000 -0.032294
|
|
61 N 5 S -0.000659 -0.003416 0.000000 0.000000 0.000000
|
|
62 N 5 S -0.068501 -0.061158 0.000000 0.000000 0.000000
|
|
63 N 5 S -0.098189 -0.083379 0.000000 0.000000 0.000000
|
|
64 N 5 X 0.000000 0.000000 0.000000 0.407872 0.000000
|
|
65 N 5 Y 0.000000 0.000000 0.321572 0.000000 0.114202
|
|
66 N 5 Z 0.186756 0.285249 0.000000 0.000000 0.000000
|
|
67 N 5 X 0.000000 0.000000 0.000000 0.284724 0.000000
|
|
68 N 5 Y 0.000000 0.000000 0.169670 0.000000 0.084646
|
|
69 N 5 Z 0.087910 0.119511 0.000000 0.000000 0.000000
|
|
70 N 5 XX 0.000489 -0.001312 0.000000 0.000000 0.000000
|
|
71 N 5 YY 0.004943 -0.017307 0.000000 0.000000 0.000000
|
|
72 N 5 ZZ -0.005433 0.018618 0.000000 0.000000 0.000000
|
|
73 N 5 XY 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
74 N 5 XZ 0.000000 0.000000 0.000000 -0.013219 0.000000
|
|
75 N 5 YZ 0.000000 0.000000 -0.018029 0.000000 0.006155
|
|
76 H 6 S 0.103540 0.239451 0.000000 0.000000 0.000000
|
|
77 H 6 S 0.023594 0.090102 0.000000 0.000000 0.000000
|
|
78 H 6 X 0.000000 0.000000 0.000000 0.016816 0.000000
|
|
79 H 6 Y 0.000000 0.000000 0.011845 0.000000 0.003449
|
|
80 H 6 Z -0.010857 -0.017541 0.000000 0.000000 0.000000
|
|
81 H 7 S 0.244211 -0.038355 -0.262768 0.000000 0.078291
|
|
82 H 7 S 0.062602 -0.017978 -0.101531 0.000000 0.025681
|
|
83 H 7 X 0.000000 0.000000 0.000000 0.008891 0.000000
|
|
84 H 7 Y -0.020630 0.005046 0.014324 0.000000 -0.007053
|
|
85 H 7 Z -0.012077 -0.006022 0.008420 0.000000 0.002867
|
|
86 H 8 S 0.244211 -0.038355 0.262768 0.000000 -0.078291
|
|
87 H 8 S 0.062602 -0.017978 0.101531 0.000000 -0.025681
|
|
88 H 8 X 0.000000 0.000000 0.000000 0.008891 0.000000
|
|
89 H 8 Y 0.020630 -0.005046 0.014324 0.000000 -0.007053
|
|
90 H 8 Z -0.012077 -0.006022 -0.008420 0.000000 -0.002867
|
|
91 H 9 S 0.065452 -0.205334 0.045123 0.000000 0.249889
|
|
92 H 9 S 0.013803 -0.073098 0.022923 0.000000 0.117834
|
|
93 H 9 X 0.000000 0.000000 0.000000 0.005385 0.000000
|
|
94 H 9 Y -0.002563 0.010201 0.000221 0.000000 -0.012608
|
|
95 H 9 Z 0.006090 -0.011661 0.002920 0.000000 0.007590
|
|
96 H 10 S 0.065452 -0.205334 -0.045123 0.000000 -0.249889
|
|
97 H 10 S 0.013803 -0.073098 -0.022923 0.000000 -0.117834
|
|
98 H 10 X 0.000000 0.000000 0.000000 0.005385 0.000000
|
|
99 H 10 Y 0.002563 -0.010201 0.000221 0.000000 -0.012608
|
|
100 H 10 Z 0.006090 -0.011661 -0.002920 0.000000 -0.007590
|
|
|
|
16 17 18 19 20
|
|
-0.5215 -0.3405 -0.2929 0.1790 0.1933
|
|
A A A A A
|
|
1 C 1 S -0.000918 0.000000 0.000000 0.020676 0.000000
|
|
2 C 1 S -0.006406 0.000000 0.000000 -0.013441 0.000000
|
|
3 C 1 S -0.004889 0.000000 0.000000 -0.671853 0.000000
|
|
4 C 1 X 0.000000 -0.048048 -0.348788 0.000000 0.308359
|
|
5 C 1 Y 0.093477 0.000000 0.000000 -0.104871 0.000000
|
|
6 C 1 Z 0.180498 0.000000 0.000000 -0.014368 0.000000
|
|
7 C 1 X 0.000000 -0.028912 -0.308814 0.000000 0.615010
|
|
8 C 1 Y 0.039989 0.000000 0.000000 -0.200014 0.000000
|
|
9 C 1 Z 0.084797 0.000000 0.000000 -0.142960 0.000000
|
|
10 C 1 XX -0.000421 0.000000 0.000000 0.008294 0.000000
|
|
11 C 1 YY 0.014464 0.000000 0.000000 -0.009464 0.000000
|
|
12 C 1 ZZ -0.014043 0.000000 0.000000 0.001171 0.000000
|
|
13 C 1 XY 0.000000 -0.007992 0.008361 0.000000 0.017417
|
|
14 C 1 XZ 0.000000 0.034266 0.011486 0.000000 -0.002331
|
|
15 C 1 YZ 0.017808 0.000000 0.000000 0.001105 0.000000
|
|
16 C 2 S -0.000918 0.000000 0.000000 0.020676 0.000000
|
|
17 C 2 S -0.006406 0.000000 0.000000 -0.013441 0.000000
|
|
18 C 2 S -0.004889 0.000000 0.000000 -0.671853 0.000000
|
|
19 C 2 X 0.000000 -0.048048 0.348788 0.000000 0.308359
|
|
20 C 2 Y -0.093477 0.000000 0.000000 0.104871 0.000000
|
|
21 C 2 Z 0.180498 0.000000 0.000000 -0.014368 0.000000
|
|
22 C 2 X 0.000000 -0.028912 0.308814 0.000000 0.615010
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23 C 2 Y -0.039989 0.000000 0.000000 0.200014 0.000000
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24 C 2 Z 0.084797 0.000000 0.000000 -0.142960 0.000000
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25 C 2 XX -0.000421 0.000000 0.000000 0.008294 0.000000
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26 C 2 YY 0.014464 0.000000 0.000000 -0.009464 0.000000
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27 C 2 ZZ -0.014043 0.000000 0.000000 0.001171 0.000000
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28 C 2 XY 0.000000 0.007992 0.008361 0.000000 -0.017417
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29 C 2 XZ 0.000000 0.034266 -0.011486 0.000000 -0.002331
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30 C 2 YZ -0.017808 0.000000 0.000000 -0.001105 0.000000
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31 C 3 S 0.001571 0.000000 0.000000 0.012809 0.000000
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32 C 3 S 0.024130 0.000000 0.000000 -0.019379 0.000000
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33 C 3 S 0.038308 0.000000 0.000000 -0.326269 0.000000
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34 C 3 X 0.000000 -0.316732 -0.213050 0.000000 -0.154015
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35 C 3 Y -0.370495 0.000000 0.000000 -0.012806 0.000000
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36 C 3 Z -0.065305 0.000000 0.000000 0.034979 0.000000
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37 C 3 X 0.000000 -0.249205 -0.182186 0.000000 -0.324574
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38 C 3 Y -0.149092 0.000000 0.000000 -0.068989 0.000000
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39 C 3 Z -0.019830 0.000000 0.000000 0.098296 0.000000
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40 C 3 XX -0.001433 0.000000 0.000000 0.002640 0.000000
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41 C 3 YY 0.023023 0.000000 0.000000 -0.005284 0.000000
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42 C 3 ZZ -0.021590 0.000000 0.000000 0.002644 0.000000
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43 C 3 XY 0.000000 0.018212 -0.019316 0.000000 0.024322
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44 C 3 XZ 0.000000 -0.008903 -0.023260 0.000000 0.024599
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45 C 3 YZ 0.004534 0.000000 0.000000 -0.009354 0.000000
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46 C 4 S 0.001571 0.000000 0.000000 0.012809 0.000000
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47 C 4 S 0.024130 0.000000 0.000000 -0.019379 0.000000
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48 C 4 S 0.038308 0.000000 0.000000 -0.326269 0.000000
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49 C 4 X 0.000000 -0.316732 0.213050 0.000000 -0.154015
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50 C 4 Y 0.370495 0.000000 0.000000 0.012806 0.000000
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51 C 4 Z -0.065305 0.000000 0.000000 0.034979 0.000000
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52 C 4 X 0.000000 -0.249205 0.182186 0.000000 -0.324574
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53 C 4 Y 0.149092 0.000000 0.000000 0.068989 0.000000
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54 C 4 Z -0.019830 0.000000 0.000000 0.098296 0.000000
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55 C 4 XX -0.001433 0.000000 0.000000 0.002640 0.000000
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56 C 4 YY 0.023023 0.000000 0.000000 -0.005284 0.000000
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57 C 4 ZZ -0.021590 0.000000 0.000000 0.002644 0.000000
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58 C 4 XY 0.000000 -0.018212 -0.019316 0.000000 -0.024322
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59 C 4 XZ 0.000000 -0.008903 0.023260 0.000000 0.024599
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60 C 4 YZ -0.004534 0.000000 0.000000 0.009354 0.000000
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61 N 5 S 0.000076 0.000000 0.000000 0.022201 0.000000
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62 N 5 S -0.033953 0.000000 0.000000 -0.079461 0.000000
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63 N 5 S -0.055256 0.000000 0.000000 -0.695500 0.000000
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64 N 5 X 0.000000 0.355995 0.000000 0.000000 -0.300459
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65 N 5 Y 0.000000 0.000000 0.000000 0.000000 0.000000
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66 N 5 Z -0.012251 0.000000 0.000000 -0.166306 0.000000
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67 N 5 X 0.000000 0.335044 0.000000 0.000000 -0.540658
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68 N 5 Y 0.000000 0.000000 0.000000 0.000000 0.000000
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69 N 5 Z -0.002863 0.000000 0.000000 -0.542505 0.000000
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70 N 5 XX -0.001761 0.000000 0.000000 0.003323 0.000000
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71 N 5 YY 0.014019 0.000000 0.000000 -0.001133 0.000000
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72 N 5 ZZ -0.012258 0.000000 0.000000 -0.002190 0.000000
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73 N 5 XY 0.000000 0.000000 -0.027975 0.000000 0.000000
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74 N 5 XZ 0.000000 0.002071 0.000000 0.000000 -0.016456
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75 N 5 YZ 0.000000 0.000000 0.000000 0.000000 0.000000
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76 H 6 S -0.045144 0.000000 0.000000 0.071451 0.000000
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77 H 6 S -0.026186 0.000000 0.000000 1.350352 0.000000
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78 H 6 X 0.000000 0.017512 0.000000 0.000000 -0.019449
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79 H 6 Y 0.000000 0.000000 0.000000 0.000000 0.000000
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80 H 6 Z 0.001975 0.000000 0.000000 -0.023948 0.000000
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81 H 7 S 0.150777 0.000000 0.000000 0.010240 0.000000
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82 H 7 S 0.067738 0.000000 0.000000 0.691837 0.000000
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83 H 7 X 0.000000 -0.002485 -0.014002 0.000000 0.021877
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84 H 7 Y -0.007418 0.000000 0.000000 -0.014090 0.000000
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85 H 7 Z -0.000730 0.000000 0.000000 0.000400 0.000000
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86 H 8 S 0.150777 0.000000 0.000000 0.010240 0.000000
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87 H 8 S 0.067738 0.000000 0.000000 0.691837 0.000000
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88 H 8 X 0.000000 -0.002485 0.014002 0.000000 0.021877
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89 H 8 Y 0.007418 0.000000 0.000000 0.014090 0.000000
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90 H 8 Z -0.000730 0.000000 0.000000 0.000400 0.000000
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91 H 9 S -0.142603 0.000000 0.000000 0.034655 0.000000
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92 H 9 S -0.061430 0.000000 0.000000 0.382690 0.000000
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93 H 9 X 0.000000 -0.012829 -0.008588 0.000000 -0.009695
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94 H 9 Y -0.002310 0.000000 0.000000 -0.001547 0.000000
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95 H 9 Z -0.012635 0.000000 0.000000 0.002516 0.000000
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96 H 10 S -0.142603 0.000000 0.000000 0.034655 0.000000
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97 H 10 S -0.061430 0.000000 0.000000 0.382690 0.000000
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98 H 10 X 0.000000 -0.012829 0.008588 0.000000 -0.009695
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99 H 10 Y 0.002310 0.000000 0.000000 0.001547 0.000000
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100 H 10 Z -0.012635 0.000000 0.000000 0.002516 0.000000
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|
|
|
21 22 23 24 25
|
|
0.2305 0.2308 0.2471 0.2495 0.2565
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A A A A A
|
|
1 C 1 S 0.016246 -0.013779 0.000000 0.020809 -0.014190
|
|
2 C 1 S -0.034904 0.069503 0.000000 -0.078249 -0.067300
|
|
3 C 1 S -0.415717 0.853619 0.000000 -0.606304 0.718489
|
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4 C 1 X 0.000000 0.000000 -0.200246 0.000000 0.000000
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|
5 C 1 Y -0.031166 0.147284 0.000000 -0.065772 -0.007315
|
|
6 C 1 Z -0.048585 0.069278 0.000000 -0.050571 0.004162
|
|
7 C 1 X 0.000000 0.000000 -0.521515 0.000000 0.000000
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|
8 C 1 Y -0.141799 1.092973 0.000000 -0.863125 -0.819828
|
|
9 C 1 Z -0.246708 0.408201 0.000000 -0.386969 -0.137995
|
|
10 C 1 XX -0.000321 0.000054 0.000000 -0.004594 -0.019317
|
|
11 C 1 YY 0.008352 0.008825 0.000000 0.005030 0.000917
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|
12 C 1 ZZ -0.008031 -0.008880 0.000000 -0.000436 0.018400
|
|
13 C 1 XY 0.000000 0.000000 0.000755 0.000000 0.000000
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14 C 1 XZ 0.000000 0.000000 -0.036036 0.000000 0.000000
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15 C 1 YZ 0.001320 0.012559 0.000000 -0.018109 0.002989
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|
16 C 2 S 0.016246 0.013779 0.000000 0.020809 0.014190
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|
17 C 2 S -0.034904 -0.069503 0.000000 -0.078249 0.067300
|
|
18 C 2 S -0.415717 -0.853619 0.000000 -0.606304 -0.718489
|
|
19 C 2 X 0.000000 0.000000 0.200246 0.000000 0.000000
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20 C 2 Y 0.031166 0.147284 0.000000 0.065772 -0.007315
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|
21 C 2 Z -0.048585 -0.069278 0.000000 -0.050571 -0.004162
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|
22 C 2 X 0.000000 0.000000 0.521515 0.000000 0.000000
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23 C 2 Y 0.141799 1.092973 0.000000 0.863125 -0.819828
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|
24 C 2 Z -0.246708 -0.408201 0.000000 -0.386969 0.137995
|
|
25 C 2 XX -0.000321 -0.000054 0.000000 -0.004594 0.019317
|
|
26 C 2 YY 0.008352 -0.008825 0.000000 0.005030 -0.000917
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27 C 2 ZZ -0.008031 0.008880 0.000000 -0.000436 -0.018400
|
|
28 C 2 XY 0.000000 0.000000 0.000755 0.000000 0.000000
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|
29 C 2 XZ 0.000000 0.000000 0.036036 0.000000 0.000000
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|
30 C 2 YZ -0.001320 0.012559 0.000000 0.018109 0.002989
|
|
31 C 3 S 0.024505 -0.016238 0.000000 -0.009459 0.000977
|
|
32 C 3 S -0.023299 -0.026212 0.000000 0.050559 0.134482
|
|
33 C 3 S -0.956069 0.798119 0.000000 0.483787 -0.107208
|
|
34 C 3 X 0.000000 0.000000 0.319925 0.000000 0.000000
|
|
35 C 3 Y -0.090137 0.024210 0.000000 0.057719 0.049424
|
|
36 C 3 Z 0.110239 -0.060070 0.000000 -0.058721 -0.092830
|
|
37 C 3 X 0.000000 0.000000 0.819520 0.000000 0.000000
|
|
38 C 3 Y -0.377084 -0.256028 0.000000 0.507450 1.066757
|
|
39 C 3 Z 0.405645 -0.074088 0.000000 -0.543729 -1.463334
|
|
40 C 3 XX 0.003125 -0.008642 0.000000 -0.002622 0.014562
|
|
41 C 3 YY 0.001417 0.008858 0.000000 0.006627 -0.014852
|
|
42 C 3 ZZ -0.004542 -0.000216 0.000000 -0.004004 0.000290
|
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43 C 3 XY 0.000000 0.000000 0.018036 0.000000 0.000000
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|
44 C 3 XZ 0.000000 0.000000 -0.006782 0.000000 0.000000
|
|
45 C 3 YZ 0.005863 -0.007401 0.000000 -0.008297 -0.011595
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|
46 C 4 S 0.024505 0.016238 0.000000 -0.009459 -0.000977
|
|
47 C 4 S -0.023299 0.026212 0.000000 0.050559 -0.134482
|
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48 C 4 S -0.956069 -0.798119 0.000000 0.483787 0.107208
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49 C 4 X 0.000000 0.000000 -0.319925 0.000000 0.000000
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50 C 4 Y 0.090137 0.024210 0.000000 -0.057719 0.049424
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51 C 4 Z 0.110239 0.060070 0.000000 -0.058721 0.092830
|
|
52 C 4 X 0.000000 0.000000 -0.819520 0.000000 0.000000
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53 C 4 Y 0.377084 -0.256028 0.000000 -0.507450 1.066757
|
|
54 C 4 Z 0.405645 0.074088 0.000000 -0.543729 1.463334
|
|
55 C 4 XX 0.003125 0.008642 0.000000 -0.002622 -0.014562
|
|
56 C 4 YY 0.001417 -0.008858 0.000000 0.006627 0.014852
|
|
57 C 4 ZZ -0.004542 0.000216 0.000000 -0.004004 -0.000290
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58 C 4 XY 0.000000 0.000000 0.018036 0.000000 0.000000
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59 C 4 XZ 0.000000 0.000000 0.006782 0.000000 0.000000
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60 C 4 YZ -0.005863 -0.007401 0.000000 0.008297 -0.011595
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61 N 5 S -0.023044 0.000000 0.000000 0.006403 0.000000
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62 N 5 S 0.044667 0.000000 0.000000 0.104384 0.000000
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63 N 5 S 0.669801 0.000000 0.000000 0.084906 0.000000
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64 N 5 X 0.000000 0.000000 0.000000 0.000000 0.000000
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65 N 5 Y 0.000000 -0.027877 0.000000 0.000000 0.004734
|
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66 N 5 Z 0.107894 0.000000 0.000000 -0.002726 0.000000
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67 N 5 X 0.000000 0.000000 0.000000 0.000000 0.000000
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68 N 5 Y 0.000000 -0.030039 0.000000 0.000000 -0.286979
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69 N 5 Z 0.484205 0.000000 0.000000 0.327514 0.000000
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70 N 5 XX -0.007145 0.000000 0.000000 0.004062 0.000000
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71 N 5 YY -0.015714 0.000000 0.000000 -0.010865 0.000000
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72 N 5 ZZ 0.022859 0.000000 0.000000 0.006803 0.000000
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73 N 5 XY 0.000000 0.000000 -0.028232 0.000000 0.000000
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74 N 5 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
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75 N 5 YZ 0.000000 -0.005540 0.000000 0.000000 0.014931
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76 H 6 S -0.023313 0.000000 0.000000 -0.059510 0.000000
|
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77 H 6 S -1.005480 0.000000 0.000000 -0.600209 0.000000
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78 H 6 X 0.000000 0.000000 0.000000 0.000000 0.000000
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79 H 6 Y 0.000000 -0.009450 0.000000 0.000000 0.019169
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|
80 H 6 Z 0.029915 0.000000 0.000000 0.007150 0.000000
|
|
81 H 7 S 0.021849 0.008441 0.000000 0.021364 0.026117
|
|
82 H 7 S 0.634872 -1.820300 0.000000 1.488846 0.607268
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|
83 H 7 X 0.000000 0.000000 -0.015417 0.000000 0.000000
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|
84 H 7 Y -0.002398 0.021207 0.000000 -0.010657 0.004890
|
|
85 H 7 Z -0.003872 0.010147 0.000000 -0.008974 0.001707
|
|
86 H 8 S 0.021849 -0.008441 0.000000 0.021364 -0.026117
|
|
87 H 8 S 0.634872 1.820300 0.000000 1.488846 -0.607268
|
|
88 H 8 X 0.000000 0.000000 0.015417 0.000000 0.000000
|
|
89 H 8 Y 0.002398 0.021207 0.000000 0.010657 0.004890
|
|
90 H 8 Z -0.003872 -0.010147 0.000000 -0.008974 -0.001707
|
|
91 H 9 S -0.013465 0.017940 0.000000 -0.009223 -0.023102
|
|
92 H 9 S 1.201565 -0.275913 0.000000 -1.127250 -2.067565
|
|
93 H 9 X 0.000000 0.000000 0.021639 0.000000 0.000000
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|
94 H 9 Y -0.009248 0.009880 0.000000 0.011972 0.005289
|
|
95 H 9 Z 0.015893 -0.007204 0.000000 -0.009024 -0.013432
|
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96 H 10 S -0.013465 -0.017940 0.000000 -0.009223 0.023102
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97 H 10 S 1.201565 0.275913 0.000000 -1.127250 2.067565
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98 H 10 X 0.000000 0.000000 -0.021639 0.000000 0.000000
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99 H 10 Y 0.009248 0.009880 0.000000 -0.011972 0.005289
|
|
100 H 10 Z 0.015893 0.007204 0.000000 -0.009024 0.013432
|
|
|
|
26 27 28 29 30
|
|
0.3990 0.4002 0.4573 0.4771 0.5731
|
|
A A A A A
|
|
1 C 1 S 0.003628 -0.002589 -0.087834 -0.021581 0.093987
|
|
2 C 1 S 0.016954 0.074467 -0.045528 0.080785 0.203038
|
|
3 C 1 S 0.380351 0.636542 2.876346 2.594518 0.057139
|
|
4 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
5 C 1 Y 0.082459 -0.111733 -0.034410 -0.128061 -0.114765
|
|
6 C 1 Z -0.154869 0.004549 -0.119972 0.073070 -0.128664
|
|
7 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
8 C 1 Y 0.682211 -0.332642 -1.861528 -0.655248 0.053330
|
|
9 C 1 Z -1.436756 0.743022 -0.977098 -2.823592 -0.018885
|
|
10 C 1 XX -0.004791 -0.004019 -0.022197 -0.017205 -0.079700
|
|
11 C 1 YY 0.014197 0.012552 0.000506 0.004217 0.101226
|
|
12 C 1 ZZ -0.009405 -0.008533 0.021691 0.012988 -0.021526
|
|
13 C 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000
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14 C 1 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
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|
15 C 1 YZ 0.007037 0.020394 -0.034334 0.051026 0.109489
|
|
16 C 2 S 0.003628 0.002589 -0.087834 0.021581 0.093987
|
|
17 C 2 S 0.016954 -0.074467 -0.045528 -0.080785 0.203038
|
|
18 C 2 S 0.380351 -0.636542 2.876346 -2.594518 0.057139
|
|
19 C 2 X 0.000000 0.000000 0.000000 0.000000 0.000000
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|
20 C 2 Y -0.082459 -0.111733 0.034410 -0.128061 0.114765
|
|
21 C 2 Z -0.154869 -0.004549 -0.119972 -0.073070 -0.128664
|
|
22 C 2 X 0.000000 0.000000 0.000000 0.000000 0.000000
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23 C 2 Y -0.682211 -0.332642 1.861528 -0.655248 -0.053330
|
|
24 C 2 Z -1.436756 -0.743022 -0.977098 2.823592 -0.018885
|
|
25 C 2 XX -0.004791 0.004019 -0.022197 0.017205 -0.079700
|
|
26 C 2 YY 0.014197 -0.012552 0.000506 -0.004217 0.101226
|
|
27 C 2 ZZ -0.009405 0.008533 0.021691 -0.012988 -0.021526
|
|
28 C 2 XY 0.000000 0.000000 0.000000 0.000000 0.000000
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29 C 2 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
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|
30 C 2 YZ -0.007037 0.020394 0.034334 0.051026 -0.109489
|
|
31 C 3 S 0.026048 -0.045455 0.018665 0.065174 0.076502
|
|
32 C 3 S -0.011326 0.021062 -0.065482 0.049479 0.128715
|
|
33 C 3 S -1.211911 2.078733 -1.948747 -2.860748 -0.270320
|
|
34 C 3 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
35 C 3 Y -0.050919 -0.158842 0.113287 -0.115137 0.077155
|
|
36 C 3 Z -0.122988 0.023797 -0.024960 -0.128695 0.126571
|
|
37 C 3 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
38 C 3 Y -0.518129 -1.686758 -0.235178 -0.741052 -0.225869
|
|
39 C 3 Z -0.655626 0.260521 -1.692539 -2.817004 -0.320427
|
|
40 C 3 XX 0.003264 -0.024978 0.055324 0.044260 -0.079068
|
|
41 C 3 YY 0.006930 0.003293 -0.025448 -0.009650 -0.005639
|
|
42 C 3 ZZ -0.010194 0.021685 -0.029876 -0.034610 0.084707
|
|
43 C 3 XY 0.000000 0.000000 0.000000 0.000000 0.000000
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44 C 3 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
|
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45 C 3 YZ 0.021558 -0.011719 0.031403 -0.031049 -0.114878
|
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46 C 4 S 0.026048 0.045455 0.018665 -0.065174 0.076502
|
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47 C 4 S -0.011326 -0.021062 -0.065482 -0.049479 0.128715
|
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48 C 4 S -1.211911 -2.078733 -1.948747 2.860748 -0.270320
|
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49 C 4 X 0.000000 0.000000 0.000000 0.000000 0.000000
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50 C 4 Y 0.050919 -0.158842 -0.113287 -0.115137 -0.077155
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51 C 4 Z -0.122988 -0.023797 -0.024960 0.128695 0.126571
|
|
52 C 4 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
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53 C 4 Y 0.518129 -1.686758 0.235178 -0.741052 0.225869
|
|
54 C 4 Z -0.655626 -0.260521 -1.692539 2.817004 -0.320427
|
|
55 C 4 XX 0.003264 0.024978 0.055324 -0.044260 -0.079068
|
|
56 C 4 YY 0.006930 -0.003293 -0.025448 0.009650 -0.005639
|
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57 C 4 ZZ -0.010194 -0.021685 -0.029876 0.034610 0.084707
|
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58 C 4 XY 0.000000 0.000000 0.000000 0.000000 0.000000
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59 C 4 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
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60 C 4 YZ -0.021558 -0.011719 -0.031403 -0.031049 0.114878
|
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61 N 5 S -0.050943 0.000000 0.083475 0.000000 -0.008673
|
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62 N 5 S 0.056131 0.000000 0.034777 0.000000 -0.054574
|
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63 N 5 S 1.701115 0.000000 -2.272648 0.000000 0.185005
|
|
64 N 5 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
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65 N 5 Y 0.000000 -0.247546 0.000000 0.063795 0.000000
|
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66 N 5 Z -0.171546 0.000000 0.081211 0.000000 0.014644
|
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67 N 5 X 0.000000 0.000000 0.000000 0.000000 0.000000
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68 N 5 Y 0.000000 -0.963177 0.000000 0.488659 0.000000
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69 N 5 Z -0.652394 0.000000 1.297095 0.000000 -0.160542
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70 N 5 XX -0.017487 0.000000 0.046947 0.000000 -0.060814
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71 N 5 YY -0.012783 0.000000 -0.030199 0.000000 -0.034167
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72 N 5 ZZ 0.030270 0.000000 -0.016749 0.000000 0.094981
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74 N 5 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
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76 H 6 S 0.106791 0.000000 -0.070362 0.000000 0.418970
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77 H 6 S 0.715448 0.000000 -0.516638 0.000000 -0.276753
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78 H 6 X 0.000000 0.000000 0.000000 0.000000 0.000000
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80 H 6 Z 0.021617 0.000000 -0.008996 0.000000 0.071331
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81 H 7 S 0.051851 0.090158 -0.106520 0.094967 0.357914
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82 H 7 S -0.125278 -0.073286 0.980718 0.777452 -0.208351
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83 H 7 X 0.000000 0.000000 0.000000 0.000000 0.000000
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84 H 7 Y 0.012698 0.005180 -0.004749 0.013120 0.070510
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85 H 7 Z -0.018377 0.017817 0.006327 0.009501 0.042097
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86 H 8 S 0.051851 -0.090158 -0.106520 -0.094967 0.357914
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87 H 8 S -0.125278 0.073286 0.980718 -0.777452 -0.208351
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88 H 8 X 0.000000 0.000000 0.000000 0.000000 0.000000
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89 H 8 Y -0.012698 0.005180 0.004749 0.013120 -0.070510
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90 H 8 Z -0.018377 -0.017817 0.006327 -0.009501 0.042097
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91 H 9 S -0.095925 0.051968 -0.089756 0.059370 0.349518
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92 H 9 S -0.114658 0.668395 -0.482043 -0.734156 -0.347900
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93 H 9 X 0.000000 0.000000 0.000000 0.000000 0.000000
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94 H 9 Y -0.010688 -0.005787 -0.034217 0.005821 0.030240
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95 H 9 Z 0.006901 -0.020131 0.005500 0.012295 -0.068993
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96 H 10 S -0.095925 -0.051968 -0.089756 -0.059370 0.349518
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97 H 10 S -0.114658 -0.668395 -0.482043 0.734156 -0.347900
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100 H 10 Z 0.006901 0.020131 0.005500 -0.012295 -0.068993
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31 32 33 34 35
|
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0.6228 0.6966 0.6973 0.7309 0.7391
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A A A A A
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3 C 1 S 2.717291 0.000000 1.193914 0.464384 0.000000
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4 C 1 X 0.000000 -0.537002 0.000000 0.000000 -0.598708
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5 C 1 Y -0.064981 0.000000 0.006340 -0.107061 0.000000
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6 C 1 Z 0.146188 0.000000 0.237149 -0.250544 0.000000
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7 C 1 X 0.000000 0.557001 0.000000 0.000000 0.707448
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8 C 1 Y -2.459526 0.000000 -1.037632 -0.259259 0.000000
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9 C 1 Z 0.339146 0.000000 -0.791360 0.066534 0.000000
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10 C 1 XX 0.032541 0.000000 0.075464 -0.093922 0.000000
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12 C 1 ZZ -0.014954 0.000000 -0.119155 0.032197 0.000000
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13 C 1 XY 0.000000 0.048716 0.000000 0.000000 0.070031
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14 C 1 XZ 0.000000 0.052305 0.000000 0.000000 0.045060
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15 C 1 YZ -0.028687 0.000000 0.020399 0.019238 0.000000
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18 C 2 S -2.717291 0.000000 1.193914 -0.464384 0.000000
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19 C 2 X 0.000000 -0.537002 0.000000 0.000000 0.598708
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20 C 2 Y -0.064981 0.000000 -0.006340 -0.107061 0.000000
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21 C 2 Z -0.146188 0.000000 0.237149 0.250544 0.000000
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22 C 2 X 0.000000 0.557001 0.000000 0.000000 -0.707448
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24 C 2 Z -0.339146 0.000000 -0.791360 -0.066534 0.000000
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25 C 2 XX -0.032541 0.000000 0.075464 0.093922 0.000000
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28 C 2 XY 0.000000 -0.048716 0.000000 0.000000 0.070031
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31 C 3 S 0.047942 0.000000 -0.059774 0.098781 0.000000
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32 C 3 S -0.101272 0.000000 -0.210856 0.032021 0.000000
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33 C 3 S -4.099954 0.000000 -0.649908 -1.500664 0.000000
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34 C 3 X 0.000000 -0.405299 0.000000 0.000000 -0.314459
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35 C 3 Y 0.038838 0.000000 -0.235377 0.230865 0.000000
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36 C 3 Z -0.052825 0.000000 -0.269985 0.311293 0.000000
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37 C 3 X 0.000000 0.264665 0.000000 0.000000 0.350414
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38 C 3 Y 3.166455 0.000000 0.352932 0.845857 0.000000
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39 C 3 Z -1.214796 0.000000 -0.274020 -1.085015 0.000000
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40 C 3 XX 0.030614 0.000000 0.001586 -0.115410 0.000000
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41 C 3 YY -0.037960 0.000000 0.000148 0.078816 0.000000
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42 C 3 ZZ 0.007346 0.000000 -0.001734 0.036594 0.000000
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43 C 3 XY 0.000000 0.040996 0.000000 0.000000 -0.030019
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44 C 3 XZ 0.000000 -0.089789 0.000000 0.000000 -0.088158
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45 C 3 YZ -0.019196 0.000000 -0.041100 -0.032537 0.000000
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46 C 4 S -0.047942 0.000000 -0.059774 -0.098781 0.000000
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47 C 4 S 0.101272 0.000000 -0.210856 -0.032021 0.000000
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48 C 4 S 4.099954 0.000000 -0.649908 1.500664 0.000000
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49 C 4 X 0.000000 -0.405299 0.000000 0.000000 0.314459
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50 C 4 Y 0.038838 0.000000 0.235377 0.230865 0.000000
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51 C 4 Z 0.052825 0.000000 -0.269985 -0.311293 0.000000
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52 C 4 X 0.000000 0.264665 0.000000 0.000000 -0.350414
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53 C 4 Y 3.166455 0.000000 -0.352932 0.845857 0.000000
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54 C 4 Z 1.214796 0.000000 -0.274020 1.085015 0.000000
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55 C 4 XX -0.030614 0.000000 0.001586 0.115410 0.000000
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56 C 4 YY 0.037960 0.000000 0.000148 -0.078816 0.000000
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57 C 4 ZZ -0.007346 0.000000 -0.001734 -0.036594 0.000000
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58 C 4 XY 0.000000 -0.040996 0.000000 0.000000 -0.030019
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59 C 4 XZ 0.000000 -0.089789 0.000000 0.000000 0.088158
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60 C 4 YZ -0.019196 0.000000 0.041100 -0.032537 0.000000
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61 N 5 S 0.000000 0.000000 -0.019661 0.000000 0.000000
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62 N 5 S 0.000000 0.000000 -0.208829 0.000000 0.000000
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63 N 5 S 0.000000 0.000000 -0.889298 0.000000 0.000000
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64 N 5 X 0.000000 -0.054881 0.000000 0.000000 0.000000
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65 N 5 Y -0.312136 0.000000 0.000000 0.106246 0.000000
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66 N 5 Z 0.000000 0.000000 -0.035716 0.000000 0.000000
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67 N 5 X 0.000000 -0.184782 0.000000 0.000000 0.000000
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68 N 5 Y -1.832603 0.000000 0.000000 -0.177955 0.000000
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69 N 5 Z 0.000000 0.000000 0.871939 0.000000 0.000000
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70 N 5 XX 0.000000 0.000000 -0.029028 0.000000 0.000000
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71 N 5 YY 0.000000 0.000000 -0.041881 0.000000 0.000000
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72 N 5 ZZ 0.000000 0.000000 0.070909 0.000000 0.000000
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73 N 5 XY 0.000000 0.000000 0.000000 0.000000 -0.043631
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74 N 5 XZ 0.000000 0.041379 0.000000 0.000000 0.000000
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75 N 5 YZ -0.013394 0.000000 0.000000 0.000233 0.000000
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76 H 6 S 0.000000 0.000000 0.406643 0.000000 0.000000
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77 H 6 S 0.000000 0.000000 -0.648038 0.000000 0.000000
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78 H 6 X 0.000000 0.024317 0.000000 0.000000 0.000000
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79 H 6 Y -0.024072 0.000000 0.000000 0.017538 0.000000
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80 H 6 Z 0.000000 0.000000 0.150518 0.000000 0.000000
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81 H 7 S -0.228437 0.000000 -0.058881 0.277345 0.000000
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82 H 7 S 0.795183 0.000000 0.522421 -0.078495 0.000000
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83 H 7 X 0.000000 -0.021453 0.000000 0.000000 0.002663
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84 H 7 Y -0.034783 0.000000 -0.013137 0.060646 0.000000
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85 H 7 Z -0.016107 0.000000 -0.026325 0.025743 0.000000
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86 H 8 S 0.228437 0.000000 -0.058881 -0.277345 0.000000
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87 H 8 S -0.795183 0.000000 0.522421 0.078495 0.000000
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88 H 8 X 0.000000 -0.021453 0.000000 0.000000 -0.002663
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89 H 8 Y -0.034783 0.000000 0.013137 0.060646 0.000000
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90 H 8 Z 0.016107 0.000000 -0.026325 -0.025743 0.000000
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91 H 9 S 0.090572 0.000000 0.242389 0.396644 0.000000
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92 H 9 S -1.139858 0.000000 -0.384868 -0.806293 0.000000
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93 H 9 X 0.000000 -0.009989 0.000000 0.000000 0.005113
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94 H 9 Y 0.012588 0.000000 0.029524 0.085725 0.000000
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95 H 9 Z -0.012172 0.000000 -0.021490 -0.059450 0.000000
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96 H 10 S -0.090572 0.000000 0.242389 -0.396644 0.000000
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97 H 10 S 1.139858 0.000000 -0.384868 0.806293 0.000000
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98 H 10 X 0.000000 -0.009989 0.000000 0.000000 -0.005113
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99 H 10 Y 0.012588 0.000000 -0.029524 0.085725 0.000000
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100 H 10 Z 0.012172 0.000000 -0.021490 0.059450 0.000000
|
|
|
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36 37 38 39 40
|
|
0.7500 0.7631 0.7792 0.7810 0.8624
|
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A A A A A
|
|
1 C 1 S -0.035759 0.093036 0.000000 0.205751 0.000000
|
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2 C 1 S -0.023645 0.105449 0.000000 0.579638 0.000000
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3 C 1 S 0.585054 -1.408844 0.000000 -0.747116 0.000000
|
|
4 C 1 X 0.000000 0.000000 -0.454039 0.000000 0.379557
|
|
5 C 1 Y 0.213180 -0.391411 0.000000 -0.324780 0.000000
|
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6 C 1 Z -0.316015 0.381043 0.000000 0.167932 0.000000
|
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7 C 1 X 0.000000 0.000000 0.723060 0.000000 -0.785670
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8 C 1 Y -0.554859 0.730837 0.000000 0.813763 0.000000
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9 C 1 Z -0.041622 0.652966 0.000000 -0.223583 0.000000
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10 C 1 XX 0.013657 -0.035750 0.000000 0.053663 0.000000
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11 C 1 YY 0.016546 0.045600 0.000000 -0.159430 0.000000
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12 C 1 ZZ -0.030203 -0.009851 0.000000 0.105767 0.000000
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13 C 1 XY 0.000000 0.000000 0.000037 0.000000 0.018945
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14 C 1 XZ 0.000000 0.000000 -0.064063 0.000000 0.077581
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15 C 1 YZ -0.045858 0.127810 0.000000 0.038899 0.000000
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16 C 2 S -0.035759 -0.093036 0.000000 0.205751 0.000000
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17 C 2 S -0.023645 -0.105449 0.000000 0.579638 0.000000
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18 C 2 S 0.585054 1.408844 0.000000 -0.747116 0.000000
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19 C 2 X 0.000000 0.000000 -0.454039 0.000000 -0.379557
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20 C 2 Y -0.213180 -0.391411 0.000000 0.324780 0.000000
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21 C 2 Z -0.316015 -0.381043 0.000000 0.167932 0.000000
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22 C 2 X 0.000000 0.000000 0.723060 0.000000 0.785670
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23 C 2 Y 0.554859 0.730837 0.000000 -0.813763 0.000000
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24 C 2 Z -0.041622 -0.652966 0.000000 -0.223583 0.000000
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25 C 2 XX 0.013657 0.035750 0.000000 0.053663 0.000000
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26 C 2 YY 0.016546 -0.045600 0.000000 -0.159430 0.000000
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27 C 2 ZZ -0.030203 0.009851 0.000000 0.105767 0.000000
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28 C 2 XY 0.000000 0.000000 -0.000037 0.000000 0.018945
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29 C 2 XZ 0.000000 0.000000 -0.064063 0.000000 -0.077581
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30 C 2 YZ 0.045858 0.127810 0.000000 -0.038899 0.000000
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31 C 3 S 0.161592 0.030199 0.000000 0.097568 0.000000
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32 C 3 S 0.250098 0.150363 0.000000 0.200275 0.000000
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33 C 3 S -0.513938 0.171343 0.000000 -0.011827 0.000000
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34 C 3 X 0.000000 0.000000 0.543960 0.000000 -0.668267
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35 C 3 Y -0.369003 -0.002806 0.000000 -0.122114 0.000000
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36 C 3 Z 0.009930 0.082064 0.000000 0.061390 0.000000
|
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37 C 3 X 0.000000 0.000000 -0.717658 0.000000 1.333909
|
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38 C 3 Y 0.481516 1.052016 0.000000 -0.026750 0.000000
|
|
39 C 3 Z -0.506603 1.211624 0.000000 -0.154274 0.000000
|
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40 C 3 XX -0.134809 0.069144 0.000000 -0.093413 0.000000
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41 C 3 YY 0.065177 -0.068666 0.000000 0.015882 0.000000
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42 C 3 ZZ 0.069632 -0.000478 0.000000 0.077531 0.000000
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43 C 3 XY 0.000000 0.000000 -0.105198 0.000000 -0.046161
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44 C 3 XZ 0.000000 0.000000 -0.012731 0.000000 0.035188
|
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45 C 3 YZ -0.013734 -0.042633 0.000000 -0.022634 0.000000
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46 C 4 S 0.161592 -0.030199 0.000000 0.097568 0.000000
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47 C 4 S 0.250098 -0.150363 0.000000 0.200275 0.000000
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48 C 4 S -0.513938 -0.171343 0.000000 -0.011827 0.000000
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49 C 4 X 0.000000 0.000000 0.543960 0.000000 0.668267
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50 C 4 Y 0.369003 -0.002806 0.000000 0.122114 0.000000
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51 C 4 Z 0.009930 -0.082064 0.000000 0.061390 0.000000
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52 C 4 X 0.000000 0.000000 -0.717658 0.000000 -1.333909
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53 C 4 Y -0.481516 1.052016 0.000000 0.026750 0.000000
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54 C 4 Z -0.506603 -1.211624 0.000000 -0.154274 0.000000
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55 C 4 XX -0.134809 -0.069144 0.000000 -0.093413 0.000000
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56 C 4 YY 0.065177 0.068666 0.000000 0.015882 0.000000
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57 C 4 ZZ 0.069632 0.000478 0.000000 0.077531 0.000000
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58 C 4 XY 0.000000 0.000000 0.105198 0.000000 -0.046161
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59 C 4 XZ 0.000000 0.000000 -0.012731 0.000000 -0.035188
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60 C 4 YZ 0.013734 -0.042633 0.000000 0.022634 0.000000
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61 N 5 S 0.008416 0.000000 0.000000 -0.081384 0.000000
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62 N 5 S 0.103198 0.000000 0.000000 -0.265082 0.000000
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63 N 5 S -0.520833 0.000000 0.000000 1.273960 0.000000
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64 N 5 X 0.000000 0.000000 -0.106996 0.000000 0.000000
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65 N 5 Y 0.000000 -0.100912 0.000000 0.000000 0.000000
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66 N 5 Z 0.131119 0.000000 0.000000 0.149414 0.000000
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67 N 5 X 0.000000 0.000000 -0.087738 0.000000 0.000000
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68 N 5 Y 0.000000 -0.130577 0.000000 0.000000 0.000000
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69 N 5 Z -0.112027 0.000000 0.000000 -0.513892 0.000000
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70 N 5 XX 0.095681 0.000000 0.000000 -0.153818 0.000000
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71 N 5 YY -0.011801 0.000000 0.000000 0.115956 0.000000
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72 N 5 ZZ -0.083880 0.000000 0.000000 0.037862 0.000000
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73 N 5 XY 0.000000 0.000000 0.000000 0.000000 0.029671
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74 N 5 XZ 0.000000 0.000000 0.049050 0.000000 0.000000
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75 N 5 YZ 0.000000 -0.102762 0.000000 0.000000 0.000000
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76 H 6 S -0.406734 0.000000 0.000000 0.198064 0.000000
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77 H 6 S 0.355562 0.000000 0.000000 0.032922 0.000000
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78 H 6 X 0.000000 0.000000 0.040789 0.000000 0.000000
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79 H 6 Y 0.000000 -0.107030 0.000000 0.000000 0.000000
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80 H 6 Z -0.154248 0.000000 0.000000 0.060220 0.000000
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81 H 7 S -0.149157 0.364500 0.000000 -0.405311 0.000000
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82 H 7 S 0.271402 -0.713354 0.000000 0.210800 0.000000
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83 H 7 X 0.000000 0.000000 -0.008968 0.000000 -0.005750
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84 H 7 Y -0.013827 0.073064 0.000000 -0.080346 0.000000
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85 H 7 Z -0.054430 0.080077 0.000000 -0.011275 0.000000
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86 H 8 S -0.149157 -0.364500 0.000000 -0.405311 0.000000
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87 H 8 S 0.271402 0.713354 0.000000 0.210800 0.000000
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88 H 8 X 0.000000 0.000000 -0.008968 0.000000 0.005750
|
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89 H 8 Y 0.013827 0.073064 0.000000 0.080346 0.000000
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90 H 8 Z -0.054430 -0.080077 0.000000 -0.011275 0.000000
|
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91 H 9 S 0.315716 -0.087721 0.000000 -0.034571 0.000000
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92 H 9 S -0.448086 0.133861 0.000000 -0.136767 0.000000
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93 H 9 X 0.000000 0.000000 0.000458 0.000000 0.003338
|
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94 H 9 Y 0.038835 0.022624 0.000000 0.020141 0.000000
|
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95 H 9 Z -0.086473 0.048464 0.000000 -0.031365 0.000000
|
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96 H 10 S 0.315716 0.087721 0.000000 -0.034571 0.000000
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97 H 10 S -0.448086 -0.133861 0.000000 -0.136767 0.000000
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98 H 10 X 0.000000 0.000000 0.000458 0.000000 -0.003338
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99 H 10 Y -0.038835 0.022624 0.000000 -0.020141 0.000000
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100 H 10 Z -0.086473 -0.048464 0.000000 -0.031365 0.000000
|
|
|
|
41 42 43 44 45
|
|
0.8784 0.8893 0.9786 0.9804 1.0048
|
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A A A A A
|
|
1 C 1 S 0.055872 -0.109473 0.061912 -0.271532 0.018438
|
|
2 C 1 S 0.138966 -0.260471 0.117931 -0.584954 0.087349
|
|
3 C 1 S -1.189960 0.152005 0.860938 1.168131 -1.016279
|
|
4 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
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5 C 1 Y -0.108381 -0.255728 0.364965 -0.452908 -0.180542
|
|
6 C 1 Z -0.375165 -0.304524 0.188326 -0.171734 0.021422
|
|
7 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
8 C 1 Y 0.614140 1.264831 -1.798781 1.339705 1.132904
|
|
9 C 1 Z 1.744973 0.888369 -1.227352 0.764974 -0.204949
|
|
10 C 1 XX 0.041754 0.062994 -0.065666 0.008106 0.142150
|
|
11 C 1 YY 0.113789 0.084248 -0.048935 0.099310 -0.135408
|
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46 47 48 49 50
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1.0636 1.0773 1.0898 1.1315 1.1463
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51 52 53 54 55
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1.2421 1.2509 1.2791 1.2993 1.3350
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33 C 3 S 0.000000 0.667217 0.205141 0.000000 0.000000
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34 C 3 X 0.029532 0.000000 0.000000 0.159514 0.042356
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57 C 4 ZZ 0.000000 0.051562 -0.017340 0.000000 0.000000
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58 C 4 XY -0.405911 0.000000 0.000000 -0.029898 0.092840
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59 C 4 XZ 0.194689 0.000000 0.000000 0.269625 0.097214
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60 C 4 YZ 0.000000 0.137336 0.206476 0.000000 0.000000
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61 N 5 S 0.000000 0.066454 0.000000 0.000000 0.000000
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62 N 5 S 0.000000 0.216927 0.000000 0.000000 0.000000
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63 N 5 S 0.000000 1.312180 0.000000 0.000000 0.000000
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64 N 5 X 0.002187 0.000000 0.000000 0.000000 0.000000
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65 N 5 Y 0.000000 0.000000 -0.161190 0.000000 0.000000
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66 N 5 Z 0.000000 -0.255744 0.000000 0.000000 0.000000
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67 N 5 X 0.135720 0.000000 0.000000 0.000000 0.000000
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68 N 5 Y 0.000000 0.000000 -0.110123 0.000000 0.000000
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69 N 5 Z 0.000000 -0.316297 0.000000 0.000000 0.000000
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70 N 5 XX 0.000000 -0.058750 0.000000 0.000000 0.000000
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71 N 5 YY 0.000000 0.000785 0.000000 0.000000 0.000000
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72 N 5 ZZ 0.000000 0.057965 0.000000 0.000000 0.000000
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73 N 5 XY 0.000000 0.000000 0.000000 0.179886 -0.163941
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74 N 5 XZ 0.042783 0.000000 0.000000 0.000000 0.000000
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75 N 5 YZ 0.000000 0.000000 -0.069247 0.000000 0.000000
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76 H 6 S 0.000000 0.049527 0.000000 0.000000 0.000000
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77 H 6 S 0.000000 -0.063256 0.000000 0.000000 0.000000
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78 H 6 X 0.156886 0.000000 0.000000 0.000000 0.000000
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79 H 6 Y 0.000000 0.000000 -0.064056 0.000000 0.000000
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80 H 6 Z 0.000000 0.062163 0.000000 0.000000 0.000000
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81 H 7 S 0.000000 -0.608603 -0.084643 0.000000 0.000000
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82 H 7 S 0.000000 -0.820867 -0.108178 0.000000 0.000000
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83 H 7 X -0.154436 0.000000 0.000000 0.071286 0.323053
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84 H 7 Y 0.000000 -0.078185 -0.026663 0.000000 0.000000
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85 H 7 Z 0.000000 -0.080672 0.062071 0.000000 0.000000
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86 H 8 S 0.000000 -0.608603 0.084643 0.000000 0.000000
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87 H 8 S 0.000000 -0.820867 0.108178 0.000000 0.000000
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88 H 8 X -0.154436 0.000000 0.000000 -0.071286 -0.323053
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89 H 8 Y 0.000000 0.078185 -0.026663 0.000000 0.000000
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90 H 8 Z 0.000000 -0.080672 -0.062071 0.000000 0.000000
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91 H 9 S 0.000000 0.592273 -0.811197 0.000000 0.000000
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92 H 9 S 0.000000 0.715954 -0.960562 0.000000 0.000000
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93 H 9 X 0.075833 0.000000 0.000000 0.228779 0.073229
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94 H 9 Y 0.000000 -0.009220 -0.119344 0.000000 0.000000
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95 H 9 Z 0.000000 -0.112380 0.033430 0.000000 0.000000
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96 H 10 S 0.000000 0.592273 0.811197 0.000000 0.000000
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97 H 10 S 0.000000 0.715954 0.960562 0.000000 0.000000
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98 H 10 X 0.075833 0.000000 0.000000 -0.228779 -0.073229
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99 H 10 Y 0.000000 0.009220 -0.119344 0.000000 0.000000
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100 H 10 Z 0.000000 -0.112380 -0.033430 0.000000 0.000000
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|
|
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56 57 58 59 60
|
|
1.3575 1.3741 1.4672 1.5540 1.5701
|
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A A A A A
|
|
1 C 1 S 0.009658 0.000000 0.202904 0.100760 -0.420975
|
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2 C 1 S 0.062218 0.000000 0.422501 0.220710 -0.813841
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3 C 1 S -1.547966 0.000000 -0.253809 -1.284538 7.537342
|
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4 C 1 X 0.000000 0.015912 0.000000 0.000000 0.000000
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5 C 1 Y 0.086319 0.000000 -0.254552 0.100214 0.122303
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6 C 1 Z -0.072903 0.000000 0.032962 -0.014385 -0.209926
|
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7 C 1 X 0.000000 -0.144550 0.000000 0.000000 0.000000
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8 C 1 Y -0.731462 0.000000 -0.629402 0.555720 -4.132081
|
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9 C 1 Z -1.307662 0.000000 -0.800934 0.192126 -2.637084
|
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10 C 1 XX 0.167849 0.000000 -0.018477 -0.215418 -0.078859
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11 C 1 YY 0.009939 0.000000 -0.057640 0.284193 -0.029350
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12 C 1 ZZ -0.177788 0.000000 0.076117 -0.068776 0.108209
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13 C 1 XY 0.000000 0.262593 0.000000 0.000000 0.000000
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14 C 1 XZ 0.000000 -0.122042 0.000000 0.000000 0.000000
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15 C 1 YZ 0.198130 0.000000 -0.086561 0.186493 0.285554
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16 C 2 S -0.009658 0.000000 0.202904 0.100760 0.420975
|
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17 C 2 S -0.062218 0.000000 0.422501 0.220710 0.813841
|
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18 C 2 S 1.547966 0.000000 -0.253809 -1.284538 -7.537342
|
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19 C 2 X 0.000000 0.015912 0.000000 0.000000 0.000000
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20 C 2 Y 0.086319 0.000000 0.254552 -0.100214 0.122303
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21 C 2 Z 0.072903 0.000000 0.032962 -0.014385 0.209926
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22 C 2 X 0.000000 -0.144550 0.000000 0.000000 0.000000
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23 C 2 Y -0.731462 0.000000 0.629402 -0.555720 -4.132081
|
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24 C 2 Z 1.307662 0.000000 -0.800934 0.192126 2.637084
|
|
25 C 2 XX -0.167849 0.000000 -0.018477 -0.215418 0.078859
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26 C 2 YY -0.009939 0.000000 -0.057640 0.284193 0.029350
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27 C 2 ZZ 0.177788 0.000000 0.076117 -0.068776 -0.108209
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28 C 2 XY 0.000000 -0.262593 0.000000 0.000000 0.000000
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29 C 2 XZ 0.000000 -0.122042 0.000000 0.000000 0.000000
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30 C 2 YZ 0.198130 0.000000 0.086561 -0.186493 0.285554
|
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31 C 3 S -0.295658 0.000000 -0.060225 -0.133904 0.652907
|
|
32 C 3 S -0.669188 0.000000 -0.147555 -0.246193 1.244099
|
|
33 C 3 S 1.204895 0.000000 -0.522495 0.969742 -12.317867
|
|
34 C 3 X 0.000000 -0.114749 0.000000 0.000000 0.000000
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35 C 3 Y 0.189748 0.000000 -0.105293 0.099701 0.042019
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|
36 C 3 Z -0.162378 0.000000 -0.081711 -0.145129 -0.017535
|
|
37 C 3 X 0.000000 0.198072 0.000000 0.000000 0.000000
|
|
38 C 3 Y -0.698375 0.000000 -0.190001 -0.012687 4.317763
|
|
39 C 3 Z 0.126367 0.000000 0.223554 0.477924 -5.609978
|
|
40 C 3 XX 0.036416 0.000000 0.133372 -0.169079 0.122465
|
|
41 C 3 YY 0.056026 0.000000 -0.100777 -0.069559 -0.064066
|
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42 C 3 ZZ -0.092442 0.000000 -0.032595 0.238638 -0.058400
|
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43 C 3 XY 0.000000 -0.166052 0.000000 0.000000 0.000000
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44 C 3 XZ 0.000000 0.214273 0.000000 0.000000 0.000000
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45 C 3 YZ 0.009121 0.000000 0.124467 -0.236770 0.222657
|
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46 C 4 S 0.295658 0.000000 -0.060225 -0.133904 -0.652907
|
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47 C 4 S 0.669188 0.000000 -0.147555 -0.246193 -1.244099
|
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48 C 4 S -1.204895 0.000000 -0.522495 0.969742 12.317867
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49 C 4 X 0.000000 -0.114749 0.000000 0.000000 0.000000
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50 C 4 Y 0.189748 0.000000 0.105293 -0.099701 0.042019
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51 C 4 Z 0.162378 0.000000 -0.081711 -0.145129 0.017535
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52 C 4 X 0.000000 0.198072 0.000000 0.000000 0.000000
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53 C 4 Y -0.698375 0.000000 0.190001 0.012687 4.317763
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54 C 4 Z -0.126367 0.000000 0.223554 0.477924 5.609978
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55 C 4 XX -0.036416 0.000000 0.133372 -0.169079 -0.122465
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56 C 4 YY -0.056026 0.000000 -0.100777 -0.069559 0.064066
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57 C 4 ZZ 0.092442 0.000000 -0.032595 0.238638 0.058400
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58 C 4 XY 0.000000 0.166052 0.000000 0.000000 0.000000
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59 C 4 XZ 0.000000 0.214273 0.000000 0.000000 0.000000
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60 C 4 YZ 0.009121 0.000000 -0.124467 0.236770 0.222657
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61 N 5 S 0.000000 0.000000 -0.205806 -0.439886 0.000000
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62 N 5 S 0.000000 0.000000 -0.479053 -0.932613 0.000000
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63 N 5 S 0.000000 0.000000 0.937934 2.463144 0.000000
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64 N 5 X 0.000000 0.216165 0.000000 0.000000 0.000000
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65 N 5 Y -0.495581 0.000000 0.000000 0.000000 -0.017091
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66 N 5 Z 0.000000 0.000000 -0.289710 -0.022890 0.000000
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67 N 5 X 0.000000 -0.165349 0.000000 0.000000 0.000000
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68 N 5 Y 2.029747 0.000000 0.000000 0.000000 -0.622717
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69 N 5 Z 0.000000 0.000000 2.169040 0.611243 0.000000
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70 N 5 XX 0.000000 0.000000 0.025231 -0.022872 0.000000
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71 N 5 YY 0.000000 0.000000 0.126548 -0.059100 0.000000
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72 N 5 ZZ 0.000000 0.000000 -0.151780 0.081972 0.000000
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73 N 5 XY 0.000000 0.000000 0.000000 0.000000 0.000000
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74 N 5 XZ 0.000000 0.196760 0.000000 0.000000 0.000000
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75 N 5 YZ -0.008873 0.000000 0.000000 0.000000 0.123170
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76 H 6 S 0.000000 0.000000 -0.983798 -0.754450 0.000000
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77 H 6 S 0.000000 0.000000 -0.538261 -0.380540 0.000000
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78 H 6 X 0.000000 0.458435 0.000000 0.000000 0.000000
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79 H 6 Y 0.284680 0.000000 0.000000 0.000000 -0.017800
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80 H 6 Z 0.000000 0.000000 0.176983 0.046830 0.000000
|
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81 H 7 S 0.584929 0.000000 0.500358 -0.345042 0.308714
|
|
82 H 7 S 0.641712 0.000000 0.331988 0.052385 1.112493
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83 H 7 X 0.000000 0.123829 0.000000 0.000000 0.000000
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84 H 7 Y 0.076551 0.000000 0.158996 -0.060081 0.166927
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|
85 H 7 Z -0.019788 0.000000 -0.103560 -0.153760 0.064974
|
|
86 H 8 S -0.584929 0.000000 0.500358 -0.345042 -0.308714
|
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87 H 8 S -0.641712 0.000000 0.331988 0.052385 -1.112493
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88 H 8 X 0.000000 0.123829 0.000000 0.000000 0.000000
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89 H 8 Y 0.076551 0.000000 -0.158996 0.060081 0.166927
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|
90 H 8 Z 0.019788 0.000000 -0.103560 -0.153760 -0.064974
|
|
91 H 9 S -0.070139 0.000000 0.349191 -0.382685 -0.362060
|
|
92 H 9 S 0.035735 0.000000 0.069369 0.184259 -1.534171
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|
93 H 9 X 0.000000 -0.249433 0.000000 0.000000 0.000000
|
|
94 H 9 Y 0.015294 0.000000 0.013105 -0.077689 -0.167360
|
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95 H 9 Z 0.031201 0.000000 -0.080704 0.060911 0.233007
|
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96 H 10 S 0.070139 0.000000 0.349191 -0.382685 0.362060
|
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97 H 10 S -0.035735 0.000000 0.069369 0.184259 1.534171
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98 H 10 X 0.000000 -0.249433 0.000000 0.000000 0.000000
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99 H 10 Y 0.015294 0.000000 -0.013105 0.077689 -0.167360
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100 H 10 Z -0.031201 0.000000 -0.080704 0.060911 -0.233007
|
|
|
|
61 62 63 64 65
|
|
1.7000 1.7639 1.7688 1.7692 1.7983
|
|
A A A A A
|
|
1 C 1 S 0.098322 0.000000 -0.005080 0.161131 0.000000
|
|
2 C 1 S 0.135125 0.000000 -0.011325 0.353814 0.000000
|
|
3 C 1 S -2.945179 0.000000 -1.458440 -0.602998 0.000000
|
|
4 C 1 X 0.000000 -0.062993 0.000000 0.000000 -0.190525
|
|
5 C 1 Y 0.223150 0.000000 0.053278 -0.067135 0.000000
|
|
6 C 1 Z -0.197947 0.000000 -0.049119 -0.181027 0.000000
|
|
7 C 1 X 0.000000 -0.481132 0.000000 0.000000 -0.648371
|
|
8 C 1 Y 1.912109 0.000000 0.625158 0.585639 0.000000
|
|
9 C 1 Z 0.269616 0.000000 -0.828284 0.728299 0.000000
|
|
10 C 1 XX 0.530286 0.000000 0.066771 0.202691 0.000000
|
|
11 C 1 YY -0.427506 0.000000 -0.303523 0.003121 0.000000
|
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12 C 1 ZZ -0.102780 0.000000 0.236752 -0.205811 0.000000
|
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13 C 1 XY 0.000000 0.007017 0.000000 0.000000 0.188323
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14 C 1 XZ 0.000000 0.319520 0.000000 0.000000 0.114124
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|
15 C 1 YZ 0.316629 0.000000 0.117559 -0.072070 0.000000
|
|
16 C 2 S 0.098322 0.000000 0.005080 0.161131 0.000000
|
|
17 C 2 S 0.135125 0.000000 0.011325 0.353814 0.000000
|
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18 C 2 S -2.945179 0.000000 1.458440 -0.602998 0.000000
|
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19 C 2 X 0.000000 0.062993 0.000000 0.000000 -0.190525
|
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20 C 2 Y -0.223150 0.000000 0.053278 0.067135 0.000000
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21 C 2 Z -0.197947 0.000000 0.049119 -0.181027 0.000000
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22 C 2 X 0.000000 0.481132 0.000000 0.000000 -0.648371
|
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23 C 2 Y -1.912109 0.000000 0.625158 -0.585639 0.000000
|
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24 C 2 Z 0.269616 0.000000 0.828284 0.728299 0.000000
|
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25 C 2 XX 0.530286 0.000000 -0.066771 0.202691 0.000000
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26 C 2 YY -0.427506 0.000000 0.303523 0.003121 0.000000
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27 C 2 ZZ -0.102780 0.000000 -0.236752 -0.205811 0.000000
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28 C 2 XY 0.000000 0.007017 0.000000 0.000000 -0.188323
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29 C 2 XZ 0.000000 -0.319520 0.000000 0.000000 0.114124
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30 C 2 YZ -0.316629 0.000000 0.117559 0.072070 0.000000
|
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31 C 3 S 0.092032 0.000000 -0.209853 0.025515 0.000000
|
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32 C 3 S 0.209185 0.000000 -0.470076 0.041083 0.000000
|
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33 C 3 S 1.188004 0.000000 0.925094 0.450544 0.000000
|
|
34 C 3 X 0.000000 0.156735 0.000000 0.000000 0.077508
|
|
35 C 3 Y -0.051938 0.000000 -0.060414 0.162929 0.000000
|
|
36 C 3 Z 0.150951 0.000000 -0.276670 0.143825 0.000000
|
|
37 C 3 X 0.000000 0.862384 0.000000 0.000000 0.311013
|
|
38 C 3 Y -0.016897 0.000000 -0.712169 -0.405298 0.000000
|
|
39 C 3 Z 0.611072 0.000000 1.284900 -0.053374 0.000000
|
|
40 C 3 XX 0.195062 0.000000 -0.058434 0.081054 0.000000
|
|
41 C 3 YY -0.252248 0.000000 -0.038898 0.145737 0.000000
|
|
42 C 3 ZZ 0.057185 0.000000 0.097332 -0.226790 0.000000
|
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43 C 3 XY 0.000000 -0.338190 0.000000 0.000000 0.208683
|
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44 C 3 XZ 0.000000 0.191927 0.000000 0.000000 0.367065
|
|
45 C 3 YZ -0.025526 0.000000 0.036163 -0.096745 0.000000
|
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46 C 4 S 0.092032 0.000000 0.209853 0.025515 0.000000
|
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47 C 4 S 0.209185 0.000000 0.470076 0.041083 0.000000
|
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48 C 4 S 1.188004 0.000000 -0.925094 0.450544 0.000000
|
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49 C 4 X 0.000000 -0.156735 0.000000 0.000000 0.077508
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50 C 4 Y 0.051938 0.000000 -0.060414 -0.162929 0.000000
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51 C 4 Z 0.150951 0.000000 0.276670 0.143825 0.000000
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52 C 4 X 0.000000 -0.862384 0.000000 0.000000 0.311013
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53 C 4 Y 0.016897 0.000000 -0.712169 0.405298 0.000000
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54 C 4 Z 0.611072 0.000000 -1.284900 -0.053374 0.000000
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55 C 4 XX 0.195062 0.000000 0.058434 0.081054 0.000000
|
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56 C 4 YY -0.252248 0.000000 0.038898 0.145737 0.000000
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57 C 4 ZZ 0.057185 0.000000 -0.097332 -0.226790 0.000000
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58 C 4 XY 0.000000 -0.338190 0.000000 0.000000 -0.208683
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59 C 4 XZ 0.000000 -0.191927 0.000000 0.000000 0.367065
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60 C 4 YZ 0.025526 0.000000 0.036163 0.096745 0.000000
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61 N 5 S -0.459480 0.000000 0.000000 -0.127217 0.000000
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62 N 5 S -0.812291 0.000000 0.000000 -0.294561 0.000000
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63 N 5 S 5.104213 0.000000 0.000000 0.625079 0.000000
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64 N 5 X 0.000000 0.000000 0.000000 0.000000 -0.135891
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65 N 5 Y 0.000000 0.000000 0.171027 0.000000 0.000000
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66 N 5 Z -0.049829 0.000000 0.000000 0.117909 0.000000
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67 N 5 X 0.000000 0.000000 0.000000 0.000000 0.958120
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68 N 5 Y 0.000000 0.000000 0.910592 0.000000 0.000000
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69 N 5 Z -1.978404 0.000000 0.000000 -0.651375 0.000000
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70 N 5 XX 0.208547 0.000000 0.000000 0.044384 0.000000
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71 N 5 YY -0.153262 0.000000 0.000000 -0.034951 0.000000
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72 N 5 ZZ -0.055286 0.000000 0.000000 -0.009433 0.000000
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73 N 5 XY 0.000000 0.079960 0.000000 0.000000 0.000000
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74 N 5 XZ 0.000000 0.000000 0.000000 0.000000 -0.102652
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75 N 5 YZ 0.000000 0.000000 0.051138 0.000000 0.000000
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76 H 6 S 0.076929 0.000000 0.000000 0.170486 0.000000
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77 H 6 S 0.196133 0.000000 0.000000 -0.019560 0.000000
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78 H 6 X 0.000000 0.000000 0.000000 0.000000 -0.614153
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79 H 6 Y 0.000000 0.000000 -0.077336 0.000000 0.000000
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80 H 6 Z 0.280856 0.000000 0.000000 -0.008290 0.000000
|
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81 H 7 S 0.008744 0.000000 0.227100 -0.093385 0.000000
|
|
82 H 7 S -0.436444 0.000000 -0.009267 -0.233081 0.000000
|
|
83 H 7 X 0.000000 0.316068 0.000000 0.000000 0.435934
|
|
84 H 7 Y -0.100960 0.000000 -0.163261 0.150853 0.000000
|
|
85 H 7 Z 0.033682 0.000000 0.526859 -0.317117 0.000000
|
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86 H 8 S 0.008744 0.000000 -0.227100 -0.093385 0.000000
|
|
87 H 8 S -0.436444 0.000000 0.009267 -0.233081 0.000000
|
|
88 H 8 X 0.000000 -0.316068 0.000000 0.000000 0.435934
|
|
89 H 8 Y 0.100960 0.000000 -0.163261 -0.150853 0.000000
|
|
90 H 8 Z 0.033682 0.000000 -0.526859 -0.317117 0.000000
|
|
91 H 9 S 0.001882 0.000000 0.275727 0.003674 0.000000
|
|
92 H 9 S 0.070020 0.000000 0.366320 0.043526 0.000000
|
|
93 H 9 X 0.000000 -0.485807 0.000000 0.000000 -0.124938
|
|
94 H 9 Y -0.041588 0.000000 -0.147654 0.379860 0.000000
|
|
95 H 9 Z -0.044552 0.000000 -0.166098 0.286212 0.000000
|
|
96 H 10 S 0.001882 0.000000 -0.275727 0.003674 0.000000
|
|
97 H 10 S 0.070020 0.000000 -0.366320 0.043526 0.000000
|
|
98 H 10 X 0.000000 0.485807 0.000000 0.000000 -0.124938
|
|
99 H 10 Y 0.041588 0.000000 -0.147654 -0.379860 0.000000
|
|
100 H 10 Z -0.044552 0.000000 0.166098 0.286212 0.000000
|
|
|
|
66 67 68 69 70
|
|
1.8628 1.9002 1.9724 1.9937 2.0117
|
|
A A A A A
|
|
1 C 1 S -0.067803 0.000000 -0.068873 0.000000 -0.240736
|
|
2 C 1 S -0.152464 0.000000 -0.116964 0.000000 -0.515763
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37 C 3 X 0.000000 -0.060683 0.000000 0.135360 0.000000
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38 C 3 Y -1.357439 0.000000 -0.063690 0.000000 2.164786
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39 C 3 Z 0.872312 0.000000 0.908585 0.000000 1.494350
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55 C 4 XX -0.335658 0.000000 0.041551 0.000000 0.146594
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56 C 4 YY 0.213082 0.000000 -0.143893 0.000000 0.162935
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80 H 6 Z 0.183437 0.000000 0.000000 0.000000 0.000000
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91 H 9 S 0.383986 0.000000 0.231058 0.000000 0.082018
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92 H 9 S 0.446270 0.000000 0.179209 0.000000 0.074432
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71 72 73 74 75
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2.0257 2.0576 2.0806 2.1041 2.1122
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3 C 1 S -2.532578 0.000000 -2.136639 1.217102 0.000000
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4 C 1 X 0.000000 0.212815 0.000000 0.000000 -0.116875
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5 C 1 Y 0.153092 0.000000 0.115213 -0.252300 0.000000
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6 C 1 Z 0.346298 0.000000 -0.378080 0.317213 0.000000
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7 C 1 X 0.000000 0.131727 0.000000 0.000000 -0.187730
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8 C 1 Y 1.032021 0.000000 0.913792 -0.546792 0.000000
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9 C 1 Z 1.696430 0.000000 -0.258348 -0.806197 0.000000
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10 C 1 XX 0.003969 0.000000 0.094548 0.092427 0.000000
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11 C 1 YY 0.006262 0.000000 -0.105195 0.280460 0.000000
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12 C 1 ZZ -0.010232 0.000000 0.010647 -0.372887 0.000000
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13 C 1 XY 0.000000 0.417462 0.000000 0.000000 0.265282
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14 C 1 XZ 0.000000 0.095900 0.000000 0.000000 0.337092
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15 C 1 YZ -0.162120 0.000000 0.326886 0.303822 0.000000
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18 C 2 S -2.532578 0.000000 2.136639 1.217102 0.000000
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19 C 2 X 0.000000 -0.212815 0.000000 0.000000 0.116875
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20 C 2 Y -0.153092 0.000000 0.115213 0.252300 0.000000
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21 C 2 Z 0.346298 0.000000 0.378080 0.317213 0.000000
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22 C 2 X 0.000000 -0.131727 0.000000 0.000000 0.187730
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23 C 2 Y -1.032021 0.000000 0.913792 0.546792 0.000000
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24 C 2 Z 1.696430 0.000000 0.258348 -0.806197 0.000000
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25 C 2 XX 0.003969 0.000000 -0.094548 0.092427 0.000000
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26 C 2 YY 0.006262 0.000000 0.105195 0.280460 0.000000
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27 C 2 ZZ -0.010232 0.000000 -0.010647 -0.372887 0.000000
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28 C 2 XY 0.000000 0.417462 0.000000 0.000000 0.265282
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29 C 2 XZ 0.000000 -0.095900 0.000000 0.000000 -0.337092
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30 C 2 YZ 0.162120 0.000000 0.326886 -0.303822 0.000000
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31 C 3 S -0.059698 0.000000 -0.192699 0.211472 0.000000
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32 C 3 S -0.045699 0.000000 -0.482011 0.460069 0.000000
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33 C 3 S 2.562402 0.000000 0.457415 -1.220733 0.000000
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34 C 3 X 0.000000 0.139460 0.000000 0.000000 -0.018451
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35 C 3 Y 0.225043 0.000000 0.379690 0.122915 0.000000
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36 C 3 Z 0.236371 0.000000 -0.024123 0.128963 0.000000
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37 C 3 X 0.000000 0.068415 0.000000 0.000000 0.023622
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38 C 3 Y 0.356987 0.000000 -0.039923 -0.190432 0.000000
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39 C 3 Z 1.246309 0.000000 0.639779 -0.363730 0.000000
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40 C 3 XX -0.232977 0.000000 0.342458 0.036790 0.000000
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41 C 3 YY -0.067421 0.000000 -0.462899 -0.082960 0.000000
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42 C 3 ZZ 0.300399 0.000000 0.120441 0.046170 0.000000
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43 C 3 XY 0.000000 -0.114631 0.000000 0.000000 0.835055
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44 C 3 XZ 0.000000 -0.387861 0.000000 0.000000 0.308442
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45 C 3 YZ 0.372940 0.000000 -0.229418 0.364927 0.000000
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46 C 4 S -0.059698 0.000000 0.192699 0.211472 0.000000
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47 C 4 S -0.045699 0.000000 0.482011 0.460069 0.000000
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48 C 4 S 2.562402 0.000000 -0.457415 -1.220733 0.000000
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49 C 4 X 0.000000 -0.139460 0.000000 0.000000 0.018451
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50 C 4 Y -0.225043 0.000000 0.379690 -0.122915 0.000000
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51 C 4 Z 0.236371 0.000000 0.024123 0.128963 0.000000
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52 C 4 X 0.000000 -0.068415 0.000000 0.000000 -0.023622
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53 C 4 Y -0.356987 0.000000 -0.039923 0.190432 0.000000
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54 C 4 Z 1.246309 0.000000 -0.639779 -0.363730 0.000000
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55 C 4 XX -0.232977 0.000000 -0.342458 0.036790 0.000000
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56 C 4 YY -0.067421 0.000000 0.462899 -0.082960 0.000000
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57 C 4 ZZ 0.300399 0.000000 -0.120441 0.046170 0.000000
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58 C 4 XY 0.000000 -0.114631 0.000000 0.000000 0.835055
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59 C 4 XZ 0.000000 0.387861 0.000000 0.000000 -0.308442
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60 C 4 YZ -0.372940 0.000000 -0.229418 -0.364927 0.000000
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61 N 5 S -0.313337 0.000000 0.000000 0.141553 0.000000
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62 N 5 S -0.689795 0.000000 0.000000 0.289028 0.000000
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63 N 5 S 1.243177 0.000000 0.000000 -0.907750 0.000000
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64 N 5 X 0.000000 0.000000 0.000000 0.000000 0.000000
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65 N 5 Y 0.000000 0.000000 0.124869 0.000000 0.000000
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66 N 5 Z 0.421513 0.000000 0.000000 -0.438484 0.000000
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67 N 5 X 0.000000 0.000000 0.000000 0.000000 0.000000
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68 N 5 Y 0.000000 0.000000 2.078173 0.000000 0.000000
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69 N 5 Z -2.131551 0.000000 0.000000 1.689768 0.000000
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70 N 5 XX 0.102145 0.000000 0.000000 -0.032872 0.000000
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75 N 5 YZ 0.000000 0.000000 -0.035940 0.000000 0.000000
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76 H 6 S 0.676641 0.000000 0.000000 -0.578491 0.000000
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77 H 6 S 0.161568 0.000000 0.000000 -0.092274 0.000000
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78 H 6 X 0.000000 0.000000 0.000000 0.000000 0.000000
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79 H 6 Y 0.000000 0.000000 -0.888117 0.000000 0.000000
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80 H 6 Z 0.045554 0.000000 0.000000 -0.421650 0.000000
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81 H 7 S -0.042685 0.000000 0.029244 -0.121139 0.000000
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82 H 7 S -0.466385 0.000000 -0.054666 0.353753 0.000000
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83 H 7 X 0.000000 -0.618605 0.000000 0.000000 -0.150928
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84 H 7 Y 0.096668 0.000000 -0.110986 -0.204827 0.000000
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85 H 7 Z -0.420380 0.000000 -0.188110 -0.020298 0.000000
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86 H 8 S -0.042685 0.000000 -0.029244 -0.121139 0.000000
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87 H 8 S -0.466385 0.000000 0.054666 0.353753 0.000000
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88 H 8 X 0.000000 0.618605 0.000000 0.000000 0.150928
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89 H 8 Y -0.096668 0.000000 -0.110986 0.204827 0.000000
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90 H 8 Z -0.420380 0.000000 0.188110 -0.020298 0.000000
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91 H 9 S -0.019784 0.000000 0.040805 0.241098 0.000000
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92 H 9 S 0.100238 0.000000 0.161149 -0.097708 0.000000
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93 H 9 X 0.000000 -0.373019 0.000000 0.000000 -0.216023
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94 H 9 Y -0.004985 0.000000 -0.080668 0.242138 0.000000
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95 H 9 Z -0.280927 0.000000 0.078253 -0.062795 0.000000
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96 H 10 S -0.019784 0.000000 -0.040805 0.241098 0.000000
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97 H 10 S 0.100238 0.000000 -0.161149 -0.097708 0.000000
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99 H 10 Y 0.004985 0.000000 -0.080668 -0.242138 0.000000
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100 H 10 Z -0.280927 0.000000 -0.078253 -0.062795 0.000000
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|
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76 77 78 79 80
|
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2.1564 2.1976 2.2269 2.3026 2.3296
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A A A A A
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1 C 1 S 0.000000 0.407683 0.003519 -0.309080 -0.189294
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2 C 1 S 0.000000 0.748113 -0.080676 -0.615618 -0.315510
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3 C 1 S 0.000000 -2.072105 -1.247263 2.042972 4.027146
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4 C 1 X 0.004384 0.000000 0.000000 0.000000 0.000000
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5 C 1 Y 0.000000 0.052884 0.232174 -0.035781 -0.327051
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6 C 1 Z 0.000000 0.176520 0.397222 -0.281626 -0.299276
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7 C 1 X 0.014988 0.000000 0.000000 0.000000 0.000000
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8 C 1 Y 0.000000 0.737463 -0.090785 -0.804311 -1.745876
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9 C 1 Z 0.000000 1.497851 0.734970 -0.654490 -1.109306
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10 C 1 XX 0.000000 0.607642 0.460188 -0.317035 -0.414328
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11 C 1 YY 0.000000 -0.344731 -0.142973 -0.167151 0.132857
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12 C 1 ZZ 0.000000 -0.262912 -0.317215 0.484186 0.281471
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13 C 1 XY 0.385254 0.000000 0.000000 0.000000 0.000000
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14 C 1 XZ 0.362432 0.000000 0.000000 0.000000 0.000000
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15 C 1 YZ 0.000000 -0.083276 -0.000670 0.344019 0.070245
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16 C 2 S 0.000000 -0.407683 0.003519 -0.309080 0.189294
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17 C 2 S 0.000000 -0.748113 -0.080676 -0.615618 0.315510
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18 C 2 S 0.000000 2.072105 -1.247263 2.042972 -4.027146
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19 C 2 X 0.004384 0.000000 0.000000 0.000000 0.000000
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20 C 2 Y 0.000000 0.052884 -0.232174 0.035781 -0.327051
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21 C 2 Z 0.000000 -0.176520 0.397222 -0.281626 0.299276
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22 C 2 X 0.014988 0.000000 0.000000 0.000000 0.000000
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23 C 2 Y 0.000000 0.737463 0.090785 0.804311 -1.745876
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24 C 2 Z 0.000000 -1.497851 0.734970 -0.654490 1.109306
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25 C 2 XX 0.000000 -0.607642 0.460188 -0.317035 0.414328
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26 C 2 YY 0.000000 0.344731 -0.142973 -0.167151 -0.132857
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27 C 2 ZZ 0.000000 0.262912 -0.317215 0.484186 -0.281471
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28 C 2 XY -0.385254 0.000000 0.000000 0.000000 0.000000
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29 C 2 XZ 0.362432 0.000000 0.000000 0.000000 0.000000
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30 C 2 YZ 0.000000 -0.083276 0.000670 -0.344019 0.070245
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31 C 3 S 0.000000 0.262360 -0.178722 0.141067 0.339778
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32 C 3 S 0.000000 0.478479 -0.293188 0.245928 0.585696
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33 C 3 S 0.000000 -1.504204 1.583259 -1.566087 -5.943133
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34 C 3 X -0.027944 0.000000 0.000000 0.000000 0.000000
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35 C 3 Y 0.000000 0.456296 0.019728 -0.316958 0.407616
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36 C 3 Z 0.000000 0.258621 0.341122 -0.323884 -0.518924
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37 C 3 X -0.003357 0.000000 0.000000 0.000000 0.000000
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38 C 3 Y 0.000000 2.519030 0.213496 0.210156 1.826964
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39 C 3 Z 0.000000 0.611789 0.863820 -1.005209 -2.409861
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40 C 3 XX 0.000000 0.357975 -0.512841 0.296955 0.614326
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41 C 3 YY 0.000000 -0.600756 -0.176060 -0.353010 -0.321857
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42 C 3 ZZ 0.000000 0.242781 0.688900 0.056055 -0.292469
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43 C 3 XY -0.176241 0.000000 0.000000 0.000000 0.000000
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44 C 3 XZ 0.511951 0.000000 0.000000 0.000000 0.000000
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45 C 3 YZ 0.000000 0.220657 0.119086 0.032077 0.093095
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46 C 4 S 0.000000 -0.262360 -0.178722 0.141067 -0.339778
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47 C 4 S 0.000000 -0.478479 -0.293188 0.245928 -0.585696
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48 C 4 S 0.000000 1.504204 1.583259 -1.566087 5.943133
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49 C 4 X -0.027944 0.000000 0.000000 0.000000 0.000000
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86 87 88 89 90
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2.7347 2.7569 2.8064 2.9539 2.9822
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96 H 10 S -0.672997 0.000000 -0.456222 0.111080 -0.750780
|
|
97 H 10 S -0.360716 0.000000 -0.199874 -0.064200 -0.174033
|
|
98 H 10 X 0.000000 -0.106575 0.000000 0.000000 0.000000
|
|
99 H 10 Y -0.578364 0.000000 0.062443 0.622720 -0.269454
|
|
100 H 10 Z -0.511177 0.000000 -0.594445 -0.282939 -0.651477
|
|
|
|
91 92 93 94 95
|
|
3.0012 3.0716 3.1733 3.7139 3.7934
|
|
A A A A A
|
|
1 C 1 S -0.227340 -0.068532 0.104018 0.016012 -0.055344
|
|
2 C 1 S -0.586061 -0.195923 0.240236 0.133121 -0.191060
|
|
3 C 1 S -1.826284 -0.860183 -0.739790 1.639766 -1.345129
|
|
4 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
5 C 1 Y -0.131512 0.354908 -0.454665 0.158041 -0.258301
|
|
6 C 1 Z -0.250785 -0.103733 0.344901 0.261305 -0.035748
|
|
7 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
8 C 1 Y 0.462136 0.674568 0.088349 -0.160413 -0.020597
|
|
9 C 1 Z -0.005382 -0.248578 0.386366 -0.498292 -0.144293
|
|
10 C 1 XX 0.467554 0.149718 0.091996 -0.376431 0.378891
|
|
11 C 1 YY -0.201619 0.296227 0.382270 0.869778 -0.864816
|
|
12 C 1 ZZ -0.265935 -0.445945 -0.474266 -0.493347 0.485925
|
|
13 C 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
14 C 1 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
15 C 1 YZ -0.635895 0.226738 -0.788355 0.806004 -0.751507
|
|
16 C 2 S -0.227340 -0.068532 -0.104018 -0.016012 -0.055344
|
|
17 C 2 S -0.586061 -0.195923 -0.240236 -0.133121 -0.191060
|
|
18 C 2 S -1.826284 -0.860183 0.739790 -1.639766 -1.345129
|
|
19 C 2 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
20 C 2 Y 0.131512 -0.354908 -0.454665 0.158041 0.258301
|
|
21 C 2 Z -0.250785 -0.103733 -0.344901 -0.261305 -0.035748
|
|
22 C 2 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
23 C 2 Y -0.462136 -0.674568 0.088349 -0.160413 0.020597
|
|
24 C 2 Z -0.005382 -0.248578 -0.386366 0.498292 -0.144293
|
|
25 C 2 XX 0.467554 0.149718 -0.091996 0.376431 0.378891
|
|
26 C 2 YY -0.201619 0.296227 -0.382270 -0.869778 -0.864816
|
|
27 C 2 ZZ -0.265935 -0.445945 0.474266 0.493347 0.485925
|
|
28 C 2 XY 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
29 C 2 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
30 C 2 YZ 0.635895 -0.226738 -0.788355 0.806004 0.751507
|
|
31 C 3 S 0.212309 0.013602 0.127064 -0.024917 0.023270
|
|
32 C 3 S 0.482424 -0.022589 0.279561 -0.183285 0.098083
|
|
33 C 3 S 0.752705 -0.477685 0.768635 -2.825761 0.555908
|
|
34 C 3 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
35 C 3 Y 0.183360 -0.148406 0.248509 -0.238676 -0.040679
|
|
36 C 3 Z 0.036134 0.591336 0.278582 0.291804 -0.112969
|
|
37 C 3 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
38 C 3 Y 0.037539 -0.297485 0.002215 0.159282 -0.048582
|
|
39 C 3 Z 0.164412 0.284119 0.304591 -0.479009 0.195896
|
|
40 C 3 XX -0.199946 0.261548 -0.089694 0.570390 -0.200933
|
|
41 C 3 YY -0.210351 0.008419 -0.281178 0.104681 -0.208503
|
|
42 C 3 ZZ 0.410297 -0.269967 0.370871 -0.675071 0.409436
|
|
43 C 3 XY 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
44 C 3 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
45 C 3 YZ -0.241061 0.516417 -0.108149 1.650104 -0.408746
|
|
46 C 4 S 0.212309 0.013602 -0.127064 0.024917 0.023270
|
|
47 C 4 S 0.482424 -0.022589 -0.279561 0.183285 0.098083
|
|
48 C 4 S 0.752705 -0.477685 -0.768635 2.825761 0.555908
|
|
49 C 4 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
50 C 4 Y -0.183360 0.148406 0.248509 -0.238676 0.040679
|
|
51 C 4 Z 0.036134 0.591336 -0.278582 -0.291804 -0.112969
|
|
52 C 4 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
53 C 4 Y -0.037539 0.297485 0.002215 0.159282 0.048582
|
|
54 C 4 Z 0.164412 0.284119 -0.304591 0.479009 0.195896
|
|
55 C 4 XX -0.199946 0.261548 0.089694 -0.570390 -0.200933
|
|
56 C 4 YY -0.210351 0.008419 0.281178 -0.104681 -0.208503
|
|
57 C 4 ZZ 0.410297 -0.269967 -0.370871 0.675071 0.409436
|
|
58 C 4 XY 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
59 C 4 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
60 C 4 YZ 0.241061 -0.516417 -0.108149 1.650104 0.408746
|
|
61 N 5 S -0.529080 -0.368899 0.000000 0.000000 -0.072848
|
|
62 N 5 S -1.082910 -0.624264 0.000000 0.000000 -0.054649
|
|
63 N 5 S 2.011987 3.507539 0.000000 0.000000 1.893045
|
|
64 N 5 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
65 N 5 Y 0.000000 0.000000 -0.436682 0.086217 0.000000
|
|
66 N 5 Z -0.186742 0.546727 0.000000 0.000000 0.402838
|
|
67 N 5 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
68 N 5 Y 0.000000 0.000000 -0.283899 0.323840 0.000000
|
|
69 N 5 Z -1.280379 -0.303944 0.000000 0.000000 0.538941
|
|
70 N 5 XX -0.263663 -0.887008 0.000000 0.000000 -0.486716
|
|
71 N 5 YY 0.660099 0.449560 0.000000 0.000000 -0.989089
|
|
72 N 5 ZZ -0.396436 0.437448 0.000000 0.000000 1.475805
|
|
73 N 5 XY 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
74 N 5 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
75 N 5 YZ 0.000000 0.000000 1.308935 0.314964 0.000000
|
|
76 H 6 S 0.634567 -1.001004 0.000000 0.000000 -1.552589
|
|
77 H 6 S 0.334038 -0.145556 0.000000 0.000000 -0.209171
|
|
78 H 6 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
79 H 6 Y 0.000000 0.000000 -0.466409 -0.231247 0.000000
|
|
80 H 6 Z -0.540158 0.763843 0.000000 0.000000 0.964404
|
|
81 H 7 S 0.792153 -0.240104 0.267181 -0.980105 1.024731
|
|
82 H 7 S 0.134722 -0.088360 0.030162 -0.055550 0.234458
|
|
83 H 7 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
84 H 7 Y -0.769180 0.032480 -0.327138 0.560523 -0.522520
|
|
85 H 7 Z 0.031998 0.226958 0.217780 0.244948 -0.289911
|
|
86 H 8 S 0.792153 -0.240104 -0.267181 0.980105 1.024731
|
|
87 H 8 S 0.134722 -0.088360 -0.030162 0.055550 0.234458
|
|
88 H 8 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
89 H 8 Y 0.769180 -0.032480 -0.327138 0.560523 0.522520
|
|
90 H 8 Z 0.031998 0.226958 -0.217780 -0.244948 -0.289911
|
|
91 H 9 S -0.457524 0.772315 -0.209062 1.528179 -0.412380
|
|
92 H 9 S -0.089038 0.288666 0.035289 0.120103 0.010570
|
|
93 H 9 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
94 H 9 Y 0.330959 -0.406138 0.167461 -0.529007 0.264915
|
|
95 H 9 Z -0.245186 0.435329 -0.057972 0.759824 -0.132966
|
|
96 H 10 S -0.457524 0.772315 0.209062 -1.528179 -0.412380
|
|
97 H 10 S -0.089038 0.288666 -0.035289 -0.120103 0.010570
|
|
98 H 10 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
99 H 10 Y -0.330959 0.406138 0.167461 -0.529007 -0.264915
|
|
100 H 10 Z -0.245186 0.435329 0.057972 -0.759824 -0.132966
|
|
...... END OF RHF CALCULATION ......
|
|
STEP CPU TIME = 1.24 TOTAL CPU TIME = 3.0 ( 0.1 MIN)
|
|
TOTAL WALL CLOCK TIME= 3.3 SECONDS, CPU UTILIZATION IS 90.69%
|
|
|
|
----------------------------------------------------------------
|
|
PROPERTY VALUES FOR THE RHF SELF-CONSISTENT FIELD WAVEFUNCTION
|
|
----------------------------------------------------------------
|
|
|
|
---------------------------------------
|
|
MULLIKEN AND LOWDIN POPULATION ANALYSES
|
|
---------------------------------------
|
|
|
|
----- POPULATIONS IN EACH AO -----
|
|
MULLIKEN LOWDIN
|
|
1 C 1 S 2.00393 1.86960
|
|
2 C 1 S 0.65859 0.47765
|
|
3 C 1 S 0.39317 0.27202
|
|
4 C 1 X 0.59041 0.54337
|
|
5 C 1 Y 0.67803 0.59937
|
|
6 C 1 Z 0.72567 0.64492
|
|
7 C 1 X 0.46333 0.48618
|
|
8 C 1 Y 0.11233 0.30751
|
|
9 C 1 Z 0.17153 0.28951
|
|
10 C 1 XX 0.02032 0.08428
|
|
11 C 1 YY 0.01214 0.19148
|
|
12 C 1 ZZ 0.01116 0.18402
|
|
13 C 1 XY 0.02210 0.02385
|
|
14 C 1 XZ 0.04209 0.05122
|
|
15 C 1 YZ 0.00000 0.08878
|
|
16 C 2 S 2.00393 1.86960
|
|
17 C 2 S 0.65859 0.47765
|
|
18 C 2 S 0.39317 0.27202
|
|
19 C 2 X 0.59041 0.54337
|
|
20 C 2 Y 0.67803 0.59937
|
|
21 C 2 Z 0.72567 0.64492
|
|
22 C 2 X 0.46333 0.48618
|
|
23 C 2 Y 0.11233 0.30751
|
|
24 C 2 Z 0.17153 0.28951
|
|
25 C 2 XX 0.02032 0.08428
|
|
26 C 2 YY 0.01214 0.19148
|
|
27 C 2 ZZ 0.01116 0.18402
|
|
28 C 2 XY 0.02210 0.02385
|
|
29 C 2 XZ 0.04209 0.05122
|
|
30 C 2 YZ 0.00000 0.08878
|
|
31 C 3 S 2.00437 1.86873
|
|
32 C 3 S 0.64835 0.47313
|
|
33 C 3 S 0.47404 0.27455
|
|
34 C 3 X 0.58220 0.52794
|
|
35 C 3 Y 0.71745 0.63563
|
|
36 C 3 Z 0.72463 0.64014
|
|
37 C 3 X 0.48883 0.50156
|
|
38 C 3 Y 0.19706 0.32090
|
|
39 C 3 Z 0.17389 0.33044
|
|
40 C 3 XX 0.01854 0.08509
|
|
41 C 3 YY 0.01002 0.17991
|
|
42 C 3 ZZ 0.01255 0.19175
|
|
43 C 3 XY 0.01123 0.02928
|
|
44 C 3 XZ 0.02512 0.02213
|
|
45 C 3 YZ 0.00000 0.07052
|
|
46 C 4 S 2.00437 1.86873
|
|
47 C 4 S 0.64835 0.47313
|
|
48 C 4 S 0.47404 0.27455
|
|
49 C 4 X 0.58220 0.52794
|
|
50 C 4 Y 0.71745 0.63563
|
|
51 C 4 Z 0.72463 0.64014
|
|
52 C 4 X 0.48883 0.50156
|
|
53 C 4 Y 0.19706 0.32090
|
|
54 C 4 Z 0.17389 0.33044
|
|
55 C 4 XX 0.01854 0.08509
|
|
56 C 4 YY 0.01002 0.17991
|
|
57 C 4 ZZ 0.01255 0.19175
|
|
58 C 4 XY 0.01123 0.02928
|
|
59 C 4 XZ 0.02512 0.02213
|
|
60 C 4 YZ 0.00000 0.07052
|
|
61 N 5 S 2.00374 1.88753
|
|
62 N 5 S 0.72498 0.51564
|
|
63 N 5 S 0.66479 0.31875
|
|
64 N 5 X 0.88857 0.83082
|
|
65 N 5 Y 0.77540 0.69104
|
|
66 N 5 Z 0.76790 0.67974
|
|
67 N 5 X 0.69065 0.63830
|
|
68 N 5 Y 0.37204 0.40666
|
|
69 N 5 Z 0.28653 0.42311
|
|
70 N 5 XX 0.01135 0.11184
|
|
71 N 5 YY 0.00580 0.16985
|
|
72 N 5 ZZ 0.01131 0.18275
|
|
73 N 5 XY 0.00258 0.02428
|
|
74 N 5 XZ 0.01289 0.00421
|
|
75 N 5 YZ 0.00000 0.02867
|
|
76 H 6 S 0.72873 0.56662
|
|
77 H 6 S 0.09727 0.18321
|
|
78 H 6 X 0.01475 0.04541
|
|
79 H 6 Y 0.00614 0.02249
|
|
80 H 6 Z 0.03764 0.06053
|
|
81 H 7 S 0.75726 0.59440
|
|
82 H 7 S 0.17587 0.24979
|
|
83 H 7 X 0.00723 0.02199
|
|
84 H 7 Y 0.02002 0.03787
|
|
85 H 7 Z 0.00623 0.01674
|
|
86 H 8 S 0.75726 0.59440
|
|
87 H 8 S 0.17587 0.24979
|
|
88 H 8 X 0.00723 0.02199
|
|
89 H 8 Y 0.02002 0.03787
|
|
90 H 8 Z 0.00623 0.01674
|
|
91 H 9 S 0.75883 0.59024
|
|
92 H 9 S 0.19669 0.25246
|
|
93 H 9 X 0.00704 0.02097
|
|
94 H 9 Y 0.01057 0.02391
|
|
95 H 9 Z 0.01568 0.03043
|
|
96 H 10 S 0.75883 0.59024
|
|
97 H 10 S 0.19669 0.25246
|
|
98 H 10 X 0.00704 0.02097
|
|
99 H 10 Y 0.01057 0.02391
|
|
100 H 10 Z 0.01568 0.03043
|
|
|
|
----- MULLIKEN ATOMIC OVERLAP POPULATIONS -----
|
|
(OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2)
|
|
|
|
1 2 3 4 5
|
|
|
|
1 4.7438173
|
|
2 -0.1490897 4.7438173
|
|
3 0.5981569 -0.0972797 4.7452976
|
|
4 -0.0972797 0.5981569 0.5456268 4.7452976
|
|
5 0.4401986 0.4401986 -0.0809183 -0.0809183 6.1471926
|
|
6 -0.0299791 -0.0299791 0.0065608 0.0065608 0.3997630
|
|
7 0.4254557 0.0039361 -0.0290022 0.0036135 -0.0265032
|
|
8 0.0039361 0.4254557 0.0036135 -0.0290022 -0.0265032
|
|
9 -0.0386422 0.0082137 0.4329436 -0.0367076 0.0030011
|
|
10 0.0082137 -0.0386422 -0.0367076 0.4329436 0.0030011
|
|
|
|
6 7 8 9 10
|
|
|
|
6 0.5402537
|
|
7 -0.0041544 0.5961101
|
|
8 -0.0041544 -0.0001669 0.5961101
|
|
9 -0.0001681 -0.0025861 -0.0001007 0.6274954
|
|
10 -0.0001681 -0.0001007 -0.0025861 -0.0046529 0.6274954
|
|
|
|
TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS
|
|
ATOM MULL.POP. CHARGE LOW.POP. CHARGE
|
|
1 C 5.904787 0.095213 6.113767 -0.113767
|
|
2 C 5.904787 0.095213 6.113767 -0.113767
|
|
3 C 6.088291 -0.088291 6.151705 -0.151705
|
|
4 C 6.088291 -0.088291 6.151705 -0.151705
|
|
5 N 7.218512 -0.218512 6.913210 0.086790
|
|
6 H 0.884535 0.115465 0.878258 0.121742
|
|
7 H 0.966602 0.033398 0.920788 0.079212
|
|
8 H 0.966602 0.033398 0.920788 0.079212
|
|
9 H 0.988796 0.011204 0.918005 0.081995
|
|
10 H 0.988796 0.011204 0.918005 0.081995
|
|
|
|
MULLIKEN SPHERICAL HARMONIC POPULATIONS
|
|
ATOM S P D F G H I TOTAL
|
|
1 C 3.06 2.74 0.11 0.00 0.00 0.00 0.00 5.90
|
|
2 C 3.06 2.74 0.11 0.00 0.00 0.00 0.00 5.90
|
|
3 C 3.13 2.88 0.08 0.00 0.00 0.00 0.00 6.09
|
|
4 C 3.13 2.88 0.08 0.00 0.00 0.00 0.00 6.09
|
|
5 N 3.39 3.78 0.04 0.00 0.00 0.00 0.00 7.22
|
|
6 H 0.83 0.06 0.00 0.00 0.00 0.00 0.00 0.88
|
|
7 H 0.93 0.03 0.00 0.00 0.00 0.00 0.00 0.97
|
|
8 H 0.93 0.03 0.00 0.00 0.00 0.00 0.00 0.97
|
|
9 H 0.96 0.03 0.00 0.00 0.00 0.00 0.00 0.99
|
|
10 H 0.96 0.03 0.00 0.00 0.00 0.00 0.00 0.99
|
|
|
|
-------------------------------
|
|
BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050
|
|
-------------------------------
|
|
|
|
BOND BOND BOND
|
|
ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER
|
|
1 2 2.243 0.074 1 3 1.376 1.601 1 5 1.369 1.194
|
|
1 7 1.075 0.988 2 4 1.376 1.601 2 5 1.369 1.194
|
|
2 8 1.075 0.988 3 4 1.424 1.346 3 9 1.075 0.994
|
|
4 10 1.075 0.994 5 6 1.002 0.973
|
|
|
|
TOTAL BONDED FREE
|
|
ATOM VALENCE VALENCE VALENCE
|
|
1 C 3.854 3.854 0.000
|
|
2 C 3.854 3.854 0.000
|
|
3 C 3.975 3.975 0.000
|
|
4 C 3.975 3.975 -0.000
|
|
5 N 3.453 3.453 0.000
|
|
6 H 1.003 1.003 0.000
|
|
7 H 0.993 0.993 -0.000
|
|
8 H 0.993 0.993 0.000
|
|
9 H 0.994 0.994 0.000
|
|
10 H 0.994 0.994 0.000
|
|
|
|
---------------------
|
|
ELECTROSTATIC MOMENTS
|
|
---------------------
|
|
|
|
POINT 1 X Y Z (BOHR) CHARGE
|
|
0.000000 0.000000 -0.000000 0.00 (A.U.)
|
|
DX DY DZ /D/ (DEBYE)
|
|
0.000000 -0.000000 1.979453 1.979453
|
|
...... END OF PROPERTY EVALUATION ......
|
|
STEP CPU TIME = 0.02 TOTAL CPU TIME = 3.0 ( 0.1 MIN)
|
|
TOTAL WALL CLOCK TIME= 3.4 SECONDS, CPU UTILIZATION IS 89.94%
|
|
|
|
---------------------------
|
|
COUPLED CLUSTER CALCULATION
|
|
---------------------------
|
|
CCTYP =CR-CCL
|
|
TOTAL NUMBER OF MOS = 95
|
|
NUMBER OF OCCUPIED MOS = 18
|
|
NUMBER OF FROZEN CORE MOS = 5
|
|
NUMBER OF FROZEN VIRTUAL MOS = 0
|
|
MAXIMUM CC ITERATIONS = 30
|
|
MAXIMUM DIIS ITERATIONS = 5
|
|
CONVERGENCE CRITERION FOR CC = 7
|
|
AMPLITUDE ACCURACY THRESHOLD = 0.0E+00
|
|
|
|
--------------------------------------------
|
|
PARTIAL TWO ELECTRON INTEGRAL TRANSFORMATION
|
|
--------------------------------------------
|
|
|
|
NUMBER OF CORE MOLECULAR ORBITALS = 5
|
|
NUMBER OF OCCUPIED MOLECULAR ORBITALS = 95
|
|
TOTAL NUMBER OF MOLECULAR ORBITALS = 95
|
|
TOTAL NUMBER OF ATOMIC ORBITALS = 100
|
|
THRESHOLD FOR KEEPING TRANSFORMED 2E- INTEGRALS = 1.000E-09
|
|
AO INTEGRALS WILL BE READ IN FROM DISK...
|
|
EVALUATING THE FROZEN CORE ENERGY...
|
|
----- FROZEN CORE ENERGY = -251.7078847894
|
|
|
|
PLAN A: REQUIREMENTS FOR FULLY IN-MEMORY TRANSFORMATION:
|
|
# OF WORDS AVAILABLE = 40000000
|
|
# OF WORDS NEEDED = 45560202
|
|
|
|
PLAN B: REQUIREMENTS FOR THE SEGMENTED TRANSFORMATION:
|
|
MINIMUM= 615202 WORDS FOR 1 MOLECULAR ORBITAL PER PASS
|
|
MAXIMUM= 45560202 WORDS FOR ALL MOLECULAR ORBITALS IN 1 PASS
|
|
( 505000 EXTRA WORDS INCLUDES 1 EXTRA ORBITAL/PASS)
|
|
THIS RUN USES= 22835202 WORDS,
|
|
DISTRIBUTING 2 PASSES EACH CONTAINING 45 ORBITALS OVER 1 PROCESSORS.
|
|
|
|
CHOOSING SEGMENTED PARTIAL TRANSFORMATION...
|
|
PASS # 1 TOOK 1.83 SECONDS.
|
|
PASS # 2 TOOK 2.29 SECONDS.
|
|
TOTAL NUMBER OF TRANSFORMED 2E- INTEGRALS KEPT = 2188444
|
|
... END OF INTEGRAL TRANSFORMATION ...
|
|
STEP CPU TIME = 4.22 TOTAL CPU TIME = 7.3 ( 0.1 MIN)
|
|
TOTAL WALL CLOCK TIME= 7.7 SECONDS, CPU UTILIZATION IS 94.78%
|
|
|
|
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 35639574 WORDS.
|
|
THE MINIMUM MEMORY TO ACCOMPLISH SORTING IS 6421462 WORDS.
|
|
2188444 NON-ZERO TRANSFORMED 2E- INTEGRALS WERE SORTED INTO FILE 72:
|
|
1222 [IJ|KL] TYPE, 24606 [AJ|KL] TYPE,
|
|
73045 [AB|IJ] TYPE, 132449 [IA|BJ] TYPE,
|
|
785369 [AB|CI] TYPE, 1171753 [AB|CD] TYPE.
|
|
TRANSFORMED INTEGRAL FILE 9 WAS READ 3 TIMES.
|
|
....... DONE WITH CC INTEGRAL PREPARATION .......
|
|
STEP CPU TIME = 1.20 TOTAL CPU TIME = 8.5 ( 0.1 MIN)
|
|
TOTAL WALL CLOCK TIME= 8.9 SECONDS, CPU UTILIZATION IS 95.38%
|
|
|
|
MEMORY REQUIRED FOR THE CCSD ITERATIONS IS 10606297 WORDS.
|
|
ITER: 1 CCSD CORR. ENERGY: -0.7029339971 CONV.: 1.0110E-02
|
|
ITER: 2 CCSD CORR. ENERGY: -0.7176173272 CONV.: -7.4329E-03
|
|
ITER: 3 CCSD CORR. ENERGY: -0.7195384520 CONV.: -1.9080E-03
|
|
ITER: 4 CCSD CORR. ENERGY: -0.7208874274 CONV.: -1.8032E-02
|
|
ITER: 5 CCSD CORR. ENERGY: -0.7209271575 CONV.: -1.7879E-02
|
|
ITER: 6 CCSD CORR. ENERGY: -0.7216944915 CONV.: -1.5051E-02
|
|
ITER: 7 CCSD CORR. ENERGY: -0.7241969860 CONV.: -5.5392E-03
|
|
ITER: 8 CCSD CORR. ENERGY: -0.7254775316 CONV.: 1.1333E-03
|
|
ITER: 9 CCSD CORR. ENERGY: -0.7256923779 CONV.: 1.3949E-04
|
|
ITER: 10 CCSD CORR. ENERGY: -0.7257118574 CONV.: 6.3622E-05
|
|
ITER: 11 CCSD CORR. ENERGY: -0.7257112340 CONV.: 1.4569E-05
|
|
ITER: 12 CCSD CORR. ENERGY: -0.7257132358 CONV.: -9.8644E-06
|
|
ITER: 13 CCSD CORR. ENERGY: -0.7257126469 CONV.: 1.8223E-06
|
|
ITER: 14 CCSD CORR. ENERGY: -0.7257127903 CONV.: 8.5978E-07
|
|
ITER: 15 CCSD CORR. ENERGY: -0.7257128023 CONV.: 4.0925E-07
|
|
ITER: 16 CCSD CORR. ENERGY: -0.7257128224 CONV.: 2.1014E-07
|
|
ITER: 17 CCSD CORR. ENERGY: -0.7257128301 CONV.: 9.0080E-08
|
|
ITER: 18 CCSD CORR. ENERGY: -0.7257128282 CONV.: 9.0080E-08
|
|
|
|
THE CCSD ITERATIONS HAVE CONVERGED
|
|
|
|
MBPT(2) CORRELATION ENERGY: -0.6957219338
|
|
CCSD CORRELATION ENERGY: -0.7257128282
|
|
|
|
T1 DIAGNOSTIC = 0.01090265
|
|
NORM OF THE T1 VECTOR= 0.05559280
|
|
NORM OF THE T2 VECTOR= 0.47354495
|
|
|
|
THE FIVE LARGEST T1 AMPLITUDES ARE:
|
|
T1 AMPLITUDE IS -0.022870 FOR I= 18 -> A= 35
|
|
T1 AMPLITUDE IS 0.021078 FOR I= 17 -> A= 20
|
|
T1 AMPLITUDE IS 0.016864 FOR I= 14 -> A= 20
|
|
T1 AMPLITUDE IS -0.013161 FOR I= 17 -> A= 38
|
|
T1 AMPLITUDE IS 0.011881 FOR I= 18 -> A= 23
|
|
|
|
THE FIVE LARGEST SPIN-UNIQUE T2 AMPLITUDES ARE:
|
|
T2 AMPLITUDE IS -0.081399 FOR I,J= 18 18 -> A,B= 20 20
|
|
T2 AMPLITUDE IS -0.053856 FOR I,J= 17 17 -> A,B= 23 23
|
|
T2 AMPLITUDE IS -0.049800 FOR I,J= 18 18 -> A,B= 23 23
|
|
T2 AMPLITUDE IS -0.046925 FOR I,J= 17 17 -> A,B= 20 20
|
|
T2 AMPLITUDE IS 0.043218 FOR I,J= 17 18 -> A,B= 20 23
|
|
PRINTED T2(I-ALPHA,J-BETA -> A-ALPHA,B-BETA) VALUES
|
|
EQUAL T2(J-ALPHA,I-BETA -> B-ALPHA,A-BETA) AMPLITUDES.
|
|
|
|
....... DONE WITH CC AMPLITUDE ITERATIONS .......
|
|
STEP CPU TIME = 36.60 TOTAL CPU TIME = 45.1 ( 0.8 MIN)
|
|
TOTAL WALL CLOCK TIME= 45.7 SECONDS, CPU UTILIZATION IS 98.58%
|
|
|
|
SUMMARY OF RESULTS
|
|
|
|
REFERENCE ENERGY: -208.8286147000
|
|
MBPT(2) ENERGY: -209.5243366338 CORR.E= -0.6957219338
|
|
CCSD ENERGY: -209.5543275282 CORR.E= -0.7257128282
|
|
|
|
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 7394464 WORDS.
|
|
MEMORY REQUIRED FOR EOMCCSD INTERMEDIATES (INTRIPL) IS 13329393 WORDS.
|
|
MEMORY REQUIRED FOR EOMCCSD INTERMEDIATES (INTRIP ) IS 7563633 WORDS.
|
|
THERE IS ENOUGH MEMORY TO RUN THE MORE EFFICIENT INTRIPL INSTEAD OF INTRIP.
|
|
MEMORY REQUIRED FOR EOMCCSD INTERMEDIATES (INTRIH ) IS 7732802 WORDS.
|
|
MEMORY USAGE BY WDEX: 7394464 NEEDED, 39999910 AVAILABLE
|
|
MEMORY USAGE BY INTQUAT2: 9398466 NEEDED, 39999910 AVAILABLE
|
|
MEMORY USAGE BY BAR3: 2261259 NEEDED, 39999910 AVAILABLE
|
|
MEMORY USAGE BY DENR3: 1507481 NEEDED, 39999910 AVAILABLE
|
|
MEMORY USAGE BY DENCI3: 1501293 NEEDED, 39999910 AVAILABLE
|
|
MEMORY USAGE BY EXTIB: 3007004 NEEDED, 39999910 AVAILABLE
|
|
MEMORY USAGE BY LAMBDIIS: 14418471 NEEDED, 39999910 AVAILABLE
|
|
|
|
SOLVING FOR THE GROUND STATE'S LAMBDA VECTOR (LEFT EIGENSTATE) USING DIIS
|
|
|
|
ITR CONVERG.
|
|
1 0.026037063
|
|
2 0.004897524
|
|
3 0.002122803
|
|
4 0.000641489
|
|
5 0.000276655
|
|
6 0.000134245
|
|
7 0.000049044
|
|
8 0.000013134
|
|
9 0.000005270
|
|
10 0.000002518
|
|
11 0.000000852
|
|
12 0.000000274
|
|
13 0.000000134
|
|
14 0.000000067
|
|
SYMMETRY OF THE GROUND STATE LEFT EIGENSTATE: A
|
|
THE LARGEST LA1 AND LA2 AMPLITUDES FOR THIS ROOT ARE
|
|
LA2= -0.0512074235 FOR I,J -> A,B = 12 12 18 18
|
|
LA2= -0.0759942563 FOR I,J -> A,B = 13 13 15 15
|
|
MEMORY USAGE BY DAVPR: 10406397 NEEDED, 39999910 AVAILABLE
|
|
MEMORY USAGE BY D.M. CALC.: 4563360 NEEDED, 39999910 AVAILABLE
|
|
|
|
|
|
GROUND STATE CCSD PROPERTIES
|
|
----------------------------
|
|
|
|
X-COMPONENT Y-COMPONENT Z-COMPONENT
|
|
----------- ----------- -----------
|
|
---------------------------------------------------------------------
|
|
CCSD DIPOLE MOM. 0.000000000 0.000000000 0.800774632
|
|
---------------------------------------------------------------------
|
|
THE LEFT/RIGHT NATURAL ORBITALS HAVE OCCUPATION NUMBERS
|
|
1.9812 1.9754 1.9737 1.9659 1.9654 1.9647 1.9585 1.9547 1.9569 1.9585
|
|
1.9544 1.9339 1.9220 0.0231 0.0688 0.0215 0.0207 0.0535 0.0180 0.0245
|
|
0.0280 0.0293 0.0088 0.0089 0.0095 0.0001 0.0091 0.0108 0.0083 0.0091
|
|
0.0076 0.0198 0.0038 0.0255 0.0008 0.0002 0.0002 0.0161 0.0006 0.0001
|
|
0.0116 0.0005 0.0079 0.0028 0.0033 0.0072 0.0047 0.0045 0.0077 0.0048
|
|
0.0034 0.0057 0.0035 0.0026 0.0001 0.0002 0.0038 0.0015 0.0014 0.0005
|
|
0.0013 0.0010 0.0019 0.0017 0.0011 0.0002 0.0009 0.0009 0.0015 0.0022
|
|
0.0007 0.0001 0.0017 0.0010 0.0006 0.0007 0.0005 0.0002 0.0011 0.0014
|
|
0.0001 0.0010 0.0006 0.0003 0.0004 0.0004 0.0020 0.0036 0.0003 0.0003
|
|
THERE ARE 10.00 UNCORRELATED E- IN FILLED ORBITALS
|
|
THERE ARE 25.47 REAL E- IN PRINCIPAL NATURAL ORBITALS ( 0.0 IMAG. E-)
|
|
THERE ARE 0.53 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 0.000095 0.708493 0.708364 -0.010991 0.010976
|
|
2 C 1 S 0.000076 0.003052 0.002868 -0.000327 0.000260
|
|
3 C 1 S 0.003051 -0.005289 -0.000904 0.003020 -0.002439
|
|
4 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
5 C 1 Y -0.000103 -0.000363 -0.000509 -0.000058 -0.000063
|
|
6 C 1 Z 0.000122 0.000568 0.000693 0.000133 0.000011
|
|
7 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
8 C 1 Y -0.002152 0.000598 -0.002632 -0.001367 0.000977
|
|
9 C 1 Z 0.000065 0.002278 -0.000605 -0.001316 0.000611
|
|
10 C 1 XX 0.000054 -0.000498 -0.000747 0.000167 -0.000290
|
|
11 C 1 YY -0.000095 0.000417 0.000811 -0.000083 0.000280
|
|
12 C 1 ZZ 0.000041 0.000081 -0.000064 -0.000083 0.000010
|
|
13 C 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
14 C 1 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
15 C 1 YZ 0.000247 0.000278 0.000256 -0.000240 0.000318
|
|
16 C 2 S 0.000095 -0.708493 0.708364 -0.010991 -0.010976
|
|
17 C 2 S 0.000076 -0.003052 0.002868 -0.000327 -0.000260
|
|
18 C 2 S 0.003051 0.005289 -0.000904 0.003020 0.002439
|
|
19 C 2 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
20 C 2 Y 0.000103 -0.000363 0.000509 0.000058 -0.000063
|
|
21 C 2 Z 0.000122 -0.000568 0.000693 0.000133 -0.000011
|
|
22 C 2 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
23 C 2 Y 0.002152 0.000598 0.002632 0.001367 0.000977
|
|
24 C 2 Z 0.000065 -0.002278 -0.000605 -0.001316 -0.000611
|
|
25 C 2 XX 0.000054 0.000498 -0.000747 0.000167 0.000290
|
|
26 C 2 YY -0.000095 -0.000417 0.000811 -0.000083 -0.000280
|
|
27 C 2 ZZ 0.000041 -0.000081 -0.000064 -0.000083 -0.000010
|
|
28 C 2 XY 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
29 C 2 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
30 C 2 YZ -0.000247 0.000278 -0.000256 0.000240 0.000318
|
|
31 C 3 S -0.000034 0.010502 0.010555 0.708425 -0.708759
|
|
32 C 3 S -0.000053 -0.000224 -0.000046 0.003090 -0.003447
|
|
33 C 3 S -0.000766 0.001833 -0.000859 -0.005691 0.008682
|
|
34 C 3 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
35 C 3 Y -0.000078 0.000014 -0.000119 0.000023 -0.000013
|
|
36 C 3 Z -0.000131 -0.000041 -0.000050 -0.000031 -0.000036
|
|
37 C 3 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
38 C 3 Y 0.000496 0.001347 0.000558 -0.000104 -0.002106
|
|
39 C 3 Z -0.000734 0.001769 -0.000614 -0.001269 0.001437
|
|
40 C 3 XX -0.000086 0.000261 0.000229 -0.000206 0.000713
|
|
41 C 3 YY 0.000065 -0.000064 0.000048 -0.000151 -0.000277
|
|
42 C 3 ZZ 0.000021 -0.000197 -0.000277 0.000357 -0.000436
|
|
43 C 3 XY 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
44 C 3 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
45 C 3 YZ -0.000070 0.000373 0.000194 -0.000213 0.000717
|
|
46 C 4 S -0.000034 -0.010502 0.010555 0.708425 0.708759
|
|
47 C 4 S -0.000053 0.000224 -0.000046 0.003090 0.003447
|
|
48 C 4 S -0.000766 -0.001833 -0.000859 -0.005691 -0.008682
|
|
49 C 4 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
50 C 4 Y 0.000078 0.000014 0.000119 -0.000023 -0.000013
|
|
51 C 4 Z -0.000131 0.000041 -0.000050 -0.000031 0.000036
|
|
52 C 4 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
53 C 4 Y -0.000496 0.001347 -0.000558 0.000104 -0.002106
|
|
54 C 4 Z -0.000734 -0.001769 -0.000614 -0.001269 -0.001437
|
|
55 C 4 XX -0.000086 -0.000261 0.000229 -0.000206 -0.000713
|
|
56 C 4 YY 0.000065 0.000064 0.000048 -0.000151 0.000277
|
|
57 C 4 ZZ 0.000021 0.000197 -0.000277 0.000357 0.000436
|
|
58 C 4 XY 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
59 C 4 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
60 C 4 YZ 0.000070 0.000373 -0.000194 0.000213 0.000717
|
|
61 N 5 S 1.001896 0.000000 0.000259 0.000146 0.000000
|
|
62 N 5 S 0.003435 0.000000 0.001034 0.000247 0.000000
|
|
63 N 5 S -0.008656 0.000000 -0.004935 -0.001541 0.000000
|
|
64 N 5 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
65 N 5 Y 0.000000 0.000239 0.000000 0.000000 -0.000009
|
|
66 N 5 Z 0.000039 0.000000 -0.000224 -0.000091 0.000000
|
|
67 N 5 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
68 N 5 Y 0.000000 -0.001914 0.000000 0.000000 0.000560
|
|
69 N 5 Z 0.002379 0.000000 0.003361 0.001105 0.000000
|
|
70 N 5 XX -0.000188 0.000000 0.000668 -0.000034 0.000000
|
|
71 N 5 YY -0.000195 0.000000 -0.000208 -0.000118 0.000000
|
|
72 N 5 ZZ 0.000383 0.000000 -0.000459 0.000152 0.000000
|
|
73 N 5 XY 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
74 N 5 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
75 N 5 YZ 0.000000 0.000328 0.000000 0.000000 0.000063
|
|
76 H 6 S -0.000582 0.000000 -0.000196 -0.000245 0.000000
|
|
77 H 6 S -0.000015 0.000000 -0.000534 -0.000183 0.000000
|
|
78 H 6 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
79 H 6 Y 0.000000 0.000282 0.000000 0.000000 -0.000097
|
|
80 H 6 Z 0.000725 0.000000 -0.000329 0.000067 0.000000
|
|
81 H 7 S -0.000040 -0.000668 -0.000476 0.000199 -0.000243
|
|
82 H 7 S 0.000528 0.000319 0.001804 0.000591 -0.000259
|
|
83 H 7 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
84 H 7 Y 0.000121 0.000478 0.000548 -0.000126 0.000159
|
|
85 H 7 Z -0.000117 0.000006 0.000174 -0.000010 0.000057
|
|
86 H 8 S -0.000040 0.000668 -0.000476 0.000199 0.000243
|
|
87 H 8 S 0.000528 -0.000319 0.001804 0.000591 0.000259
|
|
88 H 8 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
89 H 8 Y -0.000121 0.000478 -0.000548 0.000126 0.000159
|
|
90 H 8 Z -0.000117 -0.000006 0.000174 -0.000010 -0.000057
|
|
91 H 9 S -0.000156 0.000226 0.000130 -0.000450 0.000814
|
|
92 H 9 S -0.000264 0.000165 -0.000122 0.000707 -0.000241
|
|
93 H 9 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
94 H 9 Y 0.000018 -0.000167 -0.000118 0.000285 -0.000341
|
|
95 H 9 Z -0.000017 0.000113 0.000156 -0.000233 0.000551
|
|
96 H 10 S -0.000156 -0.000226 0.000130 -0.000450 -0.000814
|
|
97 H 10 S -0.000264 -0.000165 -0.000122 0.000707 0.000241
|
|
98 H 10 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
99 H 10 Y -0.000018 -0.000167 0.000118 -0.000285 -0.000341
|
|
100 H 10 Z -0.000017 -0.000113 0.000156 -0.000233 -0.000551
|
|
|
|
6 7 8 9 10
|
|
1.9812 1.9754 1.9737 1.9659 1.9654
|
|
A A A A A
|
|
1 C 1 S -0.013432 -0.001474 -0.014654 0.004035 -0.004472
|
|
2 C 1 S 0.183005 -0.020282 0.247837 -0.184203 0.104411
|
|
3 C 1 S 0.062544 -0.017993 0.153848 -0.140277 0.090233
|
|
4 C 1 X -0.000000 0.000000 -0.000000 -0.000000 -0.000000
|
|
5 C 1 Y -0.065416 -0.017874 0.031324 -0.053504 0.054806
|
|
6 C 1 Z -0.002136 0.122553 -0.028116 0.007642 0.163522
|
|
7 C 1 X 0.000000 -0.000000 0.000000 0.000000 -0.000000
|
|
8 C 1 Y 0.017953 -0.009230 -0.003738 -0.005159 0.003334
|
|
9 C 1 Z 0.010223 0.041217 -0.024499 0.009266 0.031313
|
|
10 C 1 XX -0.011254 -0.000370 -0.008207 0.003033 -0.002271
|
|
11 C 1 YY 0.006277 0.004910 -0.002225 -0.012939 0.010099
|
|
12 C 1 ZZ 0.004977 -0.004541 0.010433 0.009906 -0.007827
|
|
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 -0.008009 -0.020890 0.000497 -0.011342 -0.003033
|
|
16 C 2 S -0.013432 -0.001474 0.014654 0.004035 0.004472
|
|
17 C 2 S 0.183005 -0.020282 -0.247837 -0.184203 -0.104411
|
|
18 C 2 S 0.062544 -0.017993 -0.153848 -0.140277 -0.090233
|
|
19 C 2 X 0.000000 0.000000 0.000000 0.000000 -0.000000
|
|
20 C 2 Y 0.065416 0.017874 0.031324 0.053504 0.054806
|
|
21 C 2 Z -0.002136 0.122553 0.028116 0.007642 -0.163522
|
|
22 C 2 X -0.000000 -0.000000 -0.000000 -0.000000 0.000000
|
|
23 C 2 Y -0.017953 0.009230 -0.003738 0.005159 0.003334
|
|
24 C 2 Z 0.010223 0.041217 0.024499 0.009266 -0.031313
|
|
25 C 2 XX -0.011254 -0.000370 0.008207 0.003033 0.002271
|
|
26 C 2 YY 0.006277 0.004910 0.002225 -0.012939 -0.010099
|
|
27 C 2 ZZ 0.004977 -0.004541 -0.010433 0.009906 0.007827
|
|
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 0.008009 0.020890 0.000497 0.011342 -0.003033
|
|
31 C 3 S -0.010367 0.016804 -0.010314 -0.004858 0.008461
|
|
32 C 3 S 0.144900 -0.229796 0.153353 0.095437 -0.187997
|
|
33 C 3 S 0.097961 -0.132383 0.089136 0.087034 -0.179277
|
|
34 C 3 X 0.000000 -0.000000 0.000000 0.000000 -0.000000
|
|
35 C 3 Y -0.024376 0.035851 0.090407 -0.035952 -0.115360
|
|
36 C 3 Z 0.052062 0.012795 0.048935 -0.163674 0.066259
|
|
37 C 3 X -0.000000 -0.000000 -0.000000 -0.000000 0.000000
|
|
38 C 3 Y -0.004169 0.020852 0.022955 -0.017164 -0.018381
|
|
39 C 3 Z 0.017677 0.001792 0.021216 -0.038812 -0.004384
|
|
40 C 3 XX -0.007668 0.009571 -0.003771 -0.000331 0.000277
|
|
41 C 3 YY 0.002489 -0.012331 -0.009972 0.007903 0.006296
|
|
42 C 3 ZZ 0.005179 0.002760 0.013743 -0.007572 -0.006573
|
|
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 0.000683 -0.000907 0.007113 -0.003680 0.009125
|
|
46 C 4 S -0.010367 0.016804 0.010314 -0.004858 -0.008461
|
|
47 C 4 S 0.144900 -0.229796 -0.153353 0.095437 0.187997
|
|
48 C 4 S 0.097961 -0.132383 -0.089136 0.087034 0.179277
|
|
49 C 4 X -0.000000 -0.000000 -0.000000 -0.000000 0.000000
|
|
50 C 4 Y 0.024376 -0.035851 0.090407 0.035952 -0.115360
|
|
51 C 4 Z 0.052062 0.012795 -0.048935 -0.163674 -0.066259
|
|
52 C 4 X 0.000000 -0.000000 0.000000 0.000000 -0.000000
|
|
53 C 4 Y 0.004169 -0.020852 0.022955 0.017164 -0.018381
|
|
54 C 4 Z 0.017677 0.001792 -0.021216 -0.038812 0.004384
|
|
55 C 4 XX -0.007668 0.009571 0.003771 -0.000331 -0.000277
|
|
56 C 4 YY 0.002489 -0.012331 0.009972 0.007903 -0.006296
|
|
57 C 4 ZZ 0.005179 0.002760 -0.013743 -0.007572 0.006573
|
|
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 -0.000683 0.000907 0.007113 0.003680 0.009125
|
|
61 N 5 S -0.012524 -0.005919 -0.000000 -0.000862 0.000000
|
|
62 N 5 S 0.288275 0.258725 0.000000 0.133584 -0.000000
|
|
63 N 5 S 0.240661 0.197877 0.000000 0.134831 -0.000000
|
|
64 N 5 X -0.000000 0.000000 0.000000 0.000000 -0.000000
|
|
65 N 5 Y -0.000000 -0.000000 0.133996 0.000000 0.159133
|
|
66 N 5 Z -0.036296 0.081262 0.000000 0.229838 0.000000
|
|
67 N 5 X -0.000000 0.000000 0.000000 -0.000000 -0.000000
|
|
68 N 5 Y -0.000000 -0.000000 0.064476 0.000000 0.077302
|
|
69 N 5 Z -0.043237 0.002878 -0.000000 0.066453 0.000000
|
|
70 N 5 XX -0.011109 -0.003453 -0.000000 0.002976 -0.000000
|
|
71 N 5 YY 0.005936 0.003900 0.000000 -0.010083 0.000000
|
|
72 N 5 ZZ 0.005173 -0.000447 0.000000 0.007107 -0.000000
|
|
73 N 5 XY -0.000000 -0.000000 -0.000000 -0.000000 0.000000
|
|
74 N 5 XZ 0.000000 -0.000000 -0.000000 0.000000 -0.000000
|
|
75 N 5 YZ 0.000000 0.000000 -0.013141 -0.000000 -0.004555
|
|
76 H 6 S 0.113593 0.175539 0.000000 0.244347 0.000000
|
|
77 H 6 S 0.015967 0.018269 0.000000 0.050837 0.000000
|
|
78 H 6 X 0.000000 -0.000000 -0.000000 0.000000 -0.000000
|
|
79 H 6 Y -0.000000 -0.000000 0.002067 0.000000 0.002953
|
|
80 H 6 Z -0.017966 -0.025746 -0.000000 -0.026711 -0.000000
|
|
81 H 7 S 0.056678 0.011588 0.150454 -0.148475 0.155523
|
|
82 H 7 S -0.002478 0.003638 0.039382 -0.045940 0.056376
|
|
83 H 7 X -0.000000 0.000000 -0.000000 -0.000000 0.000000
|
|
84 H 7 Y -0.008635 -0.003028 -0.014753 0.010880 -0.011703
|
|
85 H 7 Z -0.002876 0.000896 -0.007136 0.003690 -0.002493
|
|
86 H 8 S 0.056678 0.011588 -0.150454 -0.148475 -0.155523
|
|
87 H 8 S -0.002478 0.003638 -0.039382 -0.045940 -0.056376
|
|
88 H 8 X 0.000000 0.000000 0.000000 0.000000 -0.000000
|
|
89 H 8 Y 0.008635 0.003028 -0.014753 -0.010880 -0.011703
|
|
90 H 8 Z -0.002876 0.000896 0.007136 0.003690 0.002493
|
|
91 H 9 S 0.040062 -0.120723 0.095829 0.140095 -0.212066
|
|
92 H 9 S 0.005094 -0.027398 0.022601 0.044915 -0.072541
|
|
93 H 9 X 0.000000 -0.000000 0.000000 0.000000 -0.000000
|
|
94 H 9 Y -0.003417 0.009220 -0.004520 -0.008433 0.009811
|
|
95 H 9 Z 0.004733 -0.010424 0.010086 0.008296 -0.014760
|
|
96 H 10 S 0.040062 -0.120723 -0.095829 0.140095 0.212066
|
|
97 H 10 S 0.005094 -0.027398 -0.022601 0.044915 0.072541
|
|
98 H 10 X -0.000000 -0.000000 -0.000000 -0.000000 0.000000
|
|
99 H 10 Y 0.003417 -0.009220 -0.004520 0.008433 0.009811
|
|
100 H 10 Z 0.004733 -0.010424 -0.010086 0.008296 0.014760
|
|
|
|
11 12 13 14 15
|
|
1.9647 1.9585 1.9585 1.9569 1.9547
|
|
A A A A A
|
|
1 C 1 S 0.004303 0.002537 0.000106 -0.000000 0.001707
|
|
2 C 1 S -0.060311 0.100404 -0.008719 -0.000000 -0.008575
|
|
3 C 1 S -0.087061 0.127454 -0.031256 0.000000 -0.083755
|
|
4 C 1 X 0.000000 -0.000000 -0.000000 0.227822 0.000000
|
|
5 C 1 Y -0.243054 -0.243253 0.097412 -0.000000 -0.206156
|
|
6 C 1 Z -0.069731 -0.174527 -0.149776 -0.000000 0.215761
|
|
7 C 1 X 0.000000 -0.000000 -0.000000 0.119676 0.000000
|
|
8 C 1 Y -0.053309 -0.095106 0.036151 -0.000000 -0.044276
|
|
9 C 1 Z -0.026312 -0.078928 -0.021909 -0.000000 0.095836
|
|
10 C 1 XX -0.005387 -0.001204 0.003698 -0.000000 -0.005553
|
|
11 C 1 YY 0.015392 -0.007968 -0.017253 0.000000 -0.003918
|
|
12 C 1 ZZ -0.010005 0.009172 0.013555 0.000000 0.009471
|
|
13 C 1 XY -0.000000 0.000000 0.000000 -0.024455 -0.000000
|
|
14 C 1 XZ -0.000000 -0.000000 -0.000000 0.008575 -0.000000
|
|
15 C 1 YZ -0.001537 -0.004310 0.026160 0.000000 -0.032897
|
|
16 C 2 S 0.004303 -0.002537 0.000106 -0.000000 -0.001707
|
|
17 C 2 S -0.060311 -0.100404 -0.008719 0.000000 0.008575
|
|
18 C 2 S -0.087061 -0.127454 -0.031256 -0.000000 0.083755
|
|
19 C 2 X 0.000000 -0.000000 -0.000000 0.227822 0.000000
|
|
20 C 2 Y 0.243054 -0.243253 -0.097412 -0.000000 -0.206156
|
|
21 C 2 Z -0.069731 0.174527 -0.149776 0.000000 -0.215761
|
|
22 C 2 X 0.000000 -0.000000 -0.000000 0.119676 -0.000000
|
|
23 C 2 Y 0.053309 -0.095106 -0.036151 -0.000000 -0.044276
|
|
24 C 2 Z -0.026312 0.078928 -0.021909 0.000000 -0.095836
|
|
25 C 2 XX -0.005387 0.001204 0.003698 0.000000 0.005553
|
|
26 C 2 YY 0.015392 0.007968 -0.017253 -0.000000 0.003918
|
|
27 C 2 ZZ -0.010005 -0.009172 0.013555 -0.000000 -0.009471
|
|
28 C 2 XY 0.000000 -0.000000 -0.000000 0.024455 -0.000000
|
|
29 C 2 XZ 0.000000 -0.000000 -0.000000 0.008575 0.000000
|
|
30 C 2 YZ 0.001537 -0.004310 -0.026160 -0.000000 -0.032897
|
|
31 C 3 S 0.002031 0.002681 -0.000542 -0.000000 -0.002187
|
|
32 C 3 S 0.008585 0.044619 0.069738 0.000000 0.000376
|
|
33 C 3 S -0.012569 -0.013621 0.079713 -0.000000 0.089578
|
|
34 C 3 X 0.000000 -0.000000 -0.000000 0.111677 0.000000
|
|
35 C 3 Y -0.116199 -0.017838 -0.178084 0.000000 -0.001453
|
|
36 C 3 Z 0.118009 0.250943 0.194044 0.000000 -0.155506
|
|
37 C 3 X -0.000000 0.000000 0.000000 0.041873 -0.000000
|
|
38 C 3 Y -0.036079 -0.004841 -0.055704 0.000000 -0.022705
|
|
39 C 3 Z 0.036540 0.046100 0.078383 -0.000000 -0.017832
|
|
40 C 3 XX -0.003262 0.001515 -0.002157 0.000000 -0.000610
|
|
41 C 3 YY 0.000269 -0.013763 0.009474 -0.000000 -0.003913
|
|
42 C 3 ZZ 0.002994 0.012248 -0.007317 -0.000000 0.004523
|
|
43 C 3 XY 0.000000 -0.000000 -0.000000 -0.003223 0.000000
|
|
44 C 3 XZ -0.000000 -0.000000 -0.000000 0.012748 -0.000000
|
|
45 C 3 YZ -0.010108 0.016982 0.001106 0.000000 -0.026677
|
|
46 C 4 S 0.002031 -0.002681 -0.000542 -0.000000 0.002187
|
|
47 C 4 S 0.008585 -0.044619 0.069738 -0.000000 -0.000376
|
|
48 C 4 S -0.012569 0.013621 0.079713 0.000000 -0.089578
|
|
49 C 4 X 0.000000 -0.000000 -0.000000 0.111677 0.000000
|
|
50 C 4 Y 0.116199 -0.017838 0.178084 -0.000000 -0.001453
|
|
51 C 4 Z 0.118009 -0.250943 0.194044 -0.000000 0.155506
|
|
52 C 4 X 0.000000 -0.000000 -0.000000 0.041873 0.000000
|
|
53 C 4 Y 0.036079 -0.004841 0.055704 0.000000 -0.022705
|
|
54 C 4 Z 0.036540 -0.046100 0.078383 0.000000 0.017832
|
|
55 C 4 XX -0.003262 -0.001515 -0.002157 -0.000000 0.000610
|
|
56 C 4 YY 0.000269 0.013763 0.009474 0.000000 0.003913
|
|
57 C 4 ZZ 0.002994 -0.012248 -0.007317 0.000000 -0.004523
|
|
58 C 4 XY 0.000000 -0.000000 -0.000000 0.003223 0.000000
|
|
59 C 4 XZ 0.000000 -0.000000 -0.000000 0.012748 0.000000
|
|
60 C 4 YZ 0.010108 0.016982 -0.001106 0.000000 -0.026677
|
|
61 N 5 S 0.000240 -0.000000 -0.004421 0.000000 0.000000
|
|
62 N 5 S 0.061436 -0.000000 -0.106956 0.000000 0.000000
|
|
63 N 5 S 0.075068 -0.000000 -0.123818 -0.000000 0.000000
|
|
64 N 5 X 0.000000 -0.000000 -0.000000 0.441484 0.000000
|
|
65 N 5 Y 0.000000 0.133556 -0.000000 -0.000000 0.413815
|
|
66 N 5 Z -0.195779 0.000000 0.345864 -0.000000 -0.000000
|
|
67 N 5 X 0.000000 -0.000000 -0.000000 0.303407 0.000000
|
|
68 N 5 Y 0.000000 0.040480 -0.000000 -0.000000 0.212299
|
|
69 N 5 Z -0.083752 0.000000 0.126958 -0.000000 -0.000000
|
|
70 N 5 XX -0.001949 -0.000000 -0.001489 -0.000000 -0.000000
|
|
71 N 5 YY -0.007905 -0.000000 -0.012424 0.000000 0.000000
|
|
72 N 5 ZZ 0.009853 0.000000 0.013912 0.000000 -0.000000
|
|
73 N 5 XY -0.000000 0.000000 0.000000 -0.000000 -0.000000
|
|
74 N 5 XZ 0.000000 0.000000 0.000000 -0.011894 -0.000000
|
|
75 N 5 YZ -0.000000 -0.017570 0.000000 0.000000 -0.010196
|
|
76 H 6 S -0.100077 0.000000 0.257974 0.000000 -0.000000
|
|
77 H 6 S -0.017336 0.000000 0.100687 0.000000 -0.000000
|
|
78 H 6 X 0.000000 -0.000000 -0.000000 0.018582 -0.000000
|
|
79 H 6 Y 0.000000 0.004631 -0.000000 0.000000 0.014808
|
|
80 H 6 Z 0.011080 -0.000000 -0.015981 0.000000 0.000000
|
|
81 H 7 S -0.223847 -0.195992 0.026694 -0.000000 -0.113396
|
|
82 H 7 S -0.067605 -0.087954 0.009903 0.000000 -0.060305
|
|
83 H 7 X -0.000000 -0.000000 -0.000000 0.008452 -0.000000
|
|
84 H 7 Y 0.016694 0.009391 0.001629 0.000000 0.001283
|
|
85 H 7 Z 0.009029 0.000820 -0.007224 -0.000000 0.006669
|
|
86 H 8 S -0.223847 0.195992 0.026694 -0.000000 0.113396
|
|
87 H 8 S -0.067605 0.087954 0.009903 -0.000000 0.060305
|
|
88 H 8 X 0.000000 -0.000000 -0.000000 0.008452 0.000000
|
|
89 H 8 Y -0.016694 0.009391 -0.001629 0.000000 0.001283
|
|
90 H 8 Z 0.009029 -0.000820 -0.007224 -0.000000 -0.006669
|
|
91 H 9 S -0.113658 -0.167718 -0.187735 0.000000 0.129851
|
|
92 H 9 S -0.032543 -0.091485 -0.084785 -0.000000 0.083643
|
|
93 H 9 X 0.000000 -0.000000 -0.000000 0.003727 0.000000
|
|
94 H 9 Y 0.005269 0.008698 0.004427 -0.000000 -0.003560
|
|
95 H 9 Z -0.007590 -0.001844 -0.009203 -0.000000 0.000966
|
|
96 H 10 S -0.113658 0.167718 -0.187735 0.000000 -0.129851
|
|
97 H 10 S -0.032543 0.091485 -0.084785 0.000000 -0.083643
|
|
98 H 10 X -0.000000 0.000000 0.000000 0.003727 -0.000000
|
|
99 H 10 Y -0.005269 0.008698 -0.004427 -0.000000 -0.003560
|
|
100 H 10 Z -0.007590 0.001844 -0.009203 0.000000 -0.000966
|
|
|
|
16 17 18 19 20
|
|
1.9544 1.9339 1.9220 0.0688 0.0535
|
|
A A A A A
|
|
1 C 1 S -0.000020 0.000000 -0.000000 -0.000000 -0.000000
|
|
2 C 1 S -0.030131 0.000000 -0.000000 -0.000000 -0.000000
|
|
3 C 1 S -0.000821 -0.000000 0.000000 0.000000 0.000000
|
|
4 C 1 X 0.000000 0.066612 0.367876 0.481851 -0.337463
|
|
5 C 1 Y 0.047267 0.000000 0.000000 0.000000 0.000000
|
|
6 C 1 Z 0.227986 -0.000000 -0.000000 -0.000000 -0.000000
|
|
7 C 1 X 0.000000 0.028955 0.296824 0.216293 -0.167375
|
|
8 C 1 Y 0.005250 -0.000000 -0.000000 0.000000 -0.000000
|
|
9 C 1 Z 0.089247 -0.000000 -0.000000 0.000000 0.000000
|
|
10 C 1 XX -0.002335 0.000000 -0.000000 -0.000000 -0.000000
|
|
11 C 1 YY 0.017472 -0.000000 -0.000000 -0.000000 -0.000000
|
|
12 C 1 ZZ -0.015136 0.000000 0.000000 0.000000 0.000000
|
|
13 C 1 XY -0.000000 0.004876 -0.006067 0.020790 0.001604
|
|
14 C 1 XZ -0.000000 -0.031271 -0.007822 -0.013203 -0.052128
|
|
15 C 1 YZ 0.011231 -0.000000 0.000000 -0.000000 -0.000000
|
|
16 C 2 S -0.000020 -0.000000 0.000000 -0.000000 0.000000
|
|
17 C 2 S -0.030131 -0.000000 0.000000 -0.000000 0.000000
|
|
18 C 2 S -0.000821 0.000000 -0.000000 0.000000 -0.000000
|
|
19 C 2 X 0.000000 0.066612 -0.367876 0.481851 0.337463
|
|
20 C 2 Y -0.047267 0.000000 -0.000000 -0.000000 -0.000000
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21 C 2 Z 0.227986 0.000000 0.000000 0.000000 -0.000000
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22 C 2 X 0.000000 0.028955 -0.296824 0.216293 0.167375
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23 C 2 Y -0.005250 -0.000000 -0.000000 -0.000000 -0.000000
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24 C 2 Z 0.089247 0.000000 0.000000 -0.000000 -0.000000
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25 C 2 XX -0.002335 -0.000000 0.000000 -0.000000 0.000000
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26 C 2 YY 0.017472 0.000000 0.000000 0.000000 0.000000
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27 C 2 ZZ -0.015136 -0.000000 -0.000000 -0.000000 -0.000000
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28 C 2 XY 0.000000 -0.004876 -0.006067 -0.020790 0.001604
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29 C 2 XZ 0.000000 -0.031271 0.007822 -0.013203 0.052128
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30 C 2 YZ -0.011231 -0.000000 0.000000 -0.000000 -0.000000
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31 C 3 S 0.001061 -0.000000 0.000000 -0.000000 -0.000000
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32 C 3 S 0.031875 -0.000000 0.000000 -0.000000 -0.000000
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33 C 3 S 0.027142 -0.000000 -0.000000 0.000000 0.000000
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34 C 3 X 0.000000 0.347420 0.218546 -0.246804 0.552740
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35 C 3 Y -0.353789 -0.000000 -0.000000 -0.000000 0.000000
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36 C 3 Z -0.144709 0.000000 0.000000 0.000000 -0.000000
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37 C 3 X 0.000000 0.249898 0.164457 -0.120026 0.258268
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38 C 3 Y -0.137693 -0.000000 0.000000 0.000000 -0.000000
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39 C 3 Z -0.062957 -0.000000 -0.000000 0.000000 -0.000000
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40 C 3 XX -0.000494 -0.000000 0.000000 0.000000 -0.000000
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41 C 3 YY 0.017907 0.000000 -0.000000 -0.000000 -0.000000
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42 C 3 ZZ -0.017413 0.000000 -0.000000 0.000000 0.000000
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43 C 3 XY 0.000000 -0.017894 0.018261 0.038593 0.028956
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44 C 3 XZ 0.000000 0.006724 0.019826 0.036635 -0.005174
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45 C 3 YZ 0.003438 -0.000000 0.000000 -0.000000 -0.000000
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46 C 4 S 0.001061 0.000000 -0.000000 0.000000 0.000000
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47 C 4 S 0.031875 0.000000 -0.000000 0.000000 0.000000
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48 C 4 S 0.027142 0.000000 0.000000 -0.000000 -0.000000
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49 C 4 X 0.000000 0.347420 -0.218546 -0.246804 -0.552740
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50 C 4 Y 0.353789 -0.000000 -0.000000 0.000000 0.000000
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51 C 4 Z -0.144709 -0.000000 -0.000000 -0.000000 -0.000000
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52 C 4 X 0.000000 0.249898 -0.164457 -0.120026 -0.258268
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53 C 4 Y 0.137693 -0.000000 0.000000 0.000000 -0.000000
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54 C 4 Z -0.062957 0.000000 0.000000 0.000000 -0.000000
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55 C 4 XX -0.000494 0.000000 -0.000000 0.000000 0.000000
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56 C 4 YY 0.017907 -0.000000 0.000000 0.000000 0.000000
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57 C 4 ZZ -0.017413 -0.000000 0.000000 -0.000000 -0.000000
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58 C 4 XY 0.000000 0.017894 0.018261 -0.038593 0.028956
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59 C 4 XZ 0.000000 0.006724 -0.019826 0.036635 0.005174
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60 C 4 YZ -0.003438 -0.000000 0.000000 -0.000000 -0.000000
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61 N 5 S 0.002028 0.000000 0.000000 0.000000 0.000000
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62 N 5 S -0.000365 0.000000 0.000000 0.000000 0.000000
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63 N 5 S -0.039935 0.000000 0.000000 -0.000000 0.000000
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64 N 5 X 0.000000 -0.313237 0.000000 -0.477752 0.000000
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65 N 5 Y -0.000000 0.000000 0.000000 -0.000000 -0.000000
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66 N 5 Z -0.098206 0.000000 0.000000 -0.000000 -0.000000
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67 N 5 X 0.000000 -0.281591 0.000000 -0.158396 0.000000
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68 N 5 Y -0.000000 0.000000 -0.000000 0.000000 -0.000000
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69 N 5 Z -0.025787 0.000000 -0.000000 -0.000000 0.000000
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70 N 5 XX -0.000874 -0.000000 -0.000000 -0.000000 0.000000
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71 N 5 YY 0.016296 0.000000 -0.000000 0.000000 -0.000000
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72 N 5 ZZ -0.015422 0.000000 0.000000 0.000000 -0.000000
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73 N 5 XY -0.000000 -0.000000 0.027354 0.000000 -0.053917
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74 N 5 XZ -0.000000 -0.004648 0.000000 -0.025140 0.000000
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75 N 5 YZ 0.000000 -0.000000 0.000000 0.000000 0.000000
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76 H 6 S -0.107852 0.000000 -0.000000 0.000000 -0.000000
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77 H 6 S -0.053505 0.000000 0.000000 0.000000 0.000000
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78 H 6 X -0.000000 -0.016210 -0.000000 -0.009864 -0.000000
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79 H 6 Y -0.000000 0.000000 -0.000000 -0.000000 0.000000
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80 H 6 Z 0.004560 -0.000000 0.000000 0.000000 0.000000
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81 H 7 S 0.119256 0.000000 0.000000 0.000000 0.000000
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82 H 7 S 0.070761 0.000000 0.000000 -0.000000 0.000000
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83 H 7 X 0.000000 0.003102 0.014235 0.017659 -0.011971
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84 H 7 Y -0.004002 -0.000000 0.000000 -0.000000 -0.000000
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85 H 7 Z 0.003462 0.000000 0.000000 -0.000000 -0.000000
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86 H 8 S 0.119256 -0.000000 0.000000 -0.000000 -0.000000
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87 H 8 S 0.070761 -0.000000 -0.000000 -0.000000 -0.000000
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88 H 8 X 0.000000 0.003102 -0.014235 0.017659 0.011971
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89 H 8 Y 0.004002 -0.000000 0.000000 -0.000000 -0.000000
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90 H 8 Z 0.003462 -0.000000 -0.000000 0.000000 0.000000
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91 H 9 S -0.074084 -0.000000 0.000000 -0.000000 -0.000000
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92 H 9 S -0.043403 0.000000 -0.000000 -0.000000 0.000000
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93 H 9 X 0.000000 0.013451 0.008632 -0.008301 0.019943
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94 H 9 Y -0.006352 0.000000 -0.000000 -0.000000 0.000000
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95 H 9 Z -0.007967 0.000000 0.000000 -0.000000 -0.000000
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96 H 10 S -0.074084 0.000000 -0.000000 0.000000 -0.000000
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97 H 10 S -0.043403 0.000000 0.000000 0.000000 -0.000000
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98 H 10 X -0.000000 0.013451 -0.008632 -0.008301 -0.019943
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99 H 10 Y 0.006352 0.000000 -0.000000 -0.000000 0.000000
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100 H 10 Z -0.007967 -0.000000 -0.000000 0.000000 0.000000
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21 22 23 24 25
|
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0.0293 0.0280 0.0255 0.0245 0.0231
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A A A A A
|
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1 C 1 S -0.047327 -0.043687 0.130136 0.103900 -0.034511
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2 C 1 S -0.249127 -0.207455 0.521154 0.416505 -0.123362
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3 C 1 S -0.313914 -0.054720 0.408264 0.471504 -0.052275
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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 0.258026 0.291163 -0.018136 0.003011 -0.155910
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6 C 1 Z -0.181056 -0.390580 -0.243708 -0.098503 -0.245636
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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 0.171422 0.036688 -0.067067 -0.155263 0.009346
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9 C 1 Z 0.004726 -0.160503 -0.120792 -0.110971 -0.065618
|
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10 C 1 XX -0.031127 -0.005484 0.049810 0.023452 -0.032205
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11 C 1 YY -0.014291 0.035304 -0.016570 0.002478 0.095502
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12 C 1 ZZ 0.045418 -0.029820 -0.033240 -0.025930 -0.063297
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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 -0.057945 -0.040860 -0.018391 -0.026357 0.048766
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16 C 2 S 0.047327 -0.043687 0.130136 -0.103900 -0.034511
|
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17 C 2 S 0.249127 -0.207455 0.521154 -0.416505 -0.123362
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18 C 2 S 0.313914 -0.054720 0.408264 -0.471504 -0.052275
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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 0.258026 -0.291163 0.018136 0.003011 0.155910
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21 C 2 Z 0.181056 -0.390580 -0.243708 0.098503 -0.245636
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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 0.171422 -0.036688 0.067067 -0.155263 -0.009346
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24 C 2 Z -0.004726 -0.160503 -0.120792 0.110971 -0.065618
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25 C 2 XX 0.031127 -0.005484 0.049810 -0.023452 -0.032205
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26 C 2 YY 0.014291 0.035304 -0.016570 -0.002478 0.095502
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27 C 2 ZZ -0.045418 -0.029820 -0.033240 0.025930 -0.063297
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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 -0.057945 0.040860 0.018391 -0.026357 -0.048766
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31 C 3 S -0.029608 0.015907 -0.053697 -0.149003 -0.065706
|
|
32 C 3 S -0.138403 0.046207 -0.235234 -0.617996 -0.246941
|
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33 C 3 S -0.074449 -0.068108 -0.266076 -0.726347 -0.130771
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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 0.375149 -0.030484 -0.154062 0.209272 -0.159276
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36 C 3 Z 0.134521 -0.147870 -0.392761 -0.056219 0.033336
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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 0.152864 0.008763 -0.053400 0.207971 -0.040689
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39 C 3 Z 0.083797 -0.067909 -0.185252 -0.197401 -0.013379
|
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40 C 3 XX -0.021255 -0.004710 -0.014740 -0.029252 -0.049588
|
|
41 C 3 YY 0.063495 0.033721 -0.021803 0.039387 -0.005480
|
|
42 C 3 ZZ -0.042240 -0.029011 0.036542 -0.010135 0.055069
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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 0.041082 0.080540 0.090688 0.011882 -0.057881
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46 C 4 S 0.029608 0.015907 -0.053697 0.149003 -0.065706
|
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47 C 4 S 0.138403 0.046207 -0.235234 0.617996 -0.246941
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48 C 4 S 0.074449 -0.068108 -0.266076 0.726347 -0.130771
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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 0.375149 0.030484 0.154062 0.209272 0.159276
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51 C 4 Z -0.134521 -0.147870 -0.392761 0.056219 0.033336
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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 0.152864 -0.008763 0.053400 0.207971 0.040689
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54 C 4 Z -0.083797 -0.067909 -0.185252 0.197401 -0.013379
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55 C 4 XX 0.021255 -0.004710 -0.014740 0.029252 -0.049588
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56 C 4 YY -0.063495 0.033721 -0.021803 -0.039387 -0.005480
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57 C 4 ZZ 0.042240 -0.029011 0.036542 0.010135 0.055069
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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 0.041082 -0.080540 -0.090688 0.011882 0.057881
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61 N 5 S -0.000000 0.170985 -0.071395 0.000000 -0.079235
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62 N 5 S -0.000000 0.642832 -0.273395 0.000000 -0.249889
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63 N 5 S 0.000000 0.231534 -0.155239 -0.000000 0.009858
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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 0.643434 0.000000 -0.000000 -0.248452 -0.000000
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66 N 5 Z 0.000000 -0.328412 0.069886 0.000000 -0.410593
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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 0.125056 -0.000000 0.000000 -0.101948 -0.000000
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69 N 5 Z -0.000000 -0.023473 0.035329 0.000000 -0.064104
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70 N 5 XX -0.000000 0.080500 -0.013563 0.000000 -0.038764
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71 N 5 YY 0.000000 -0.073771 -0.008109 0.000000 -0.077894
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72 N 5 ZZ 0.000000 -0.006729 0.021672 -0.000000 0.116658
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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 0.055991 0.000000 0.000000 -0.034103 -0.000000
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76 H 6 S -0.000000 -0.143165 0.164838 -0.000000 0.522786
|
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77 H 6 S 0.000000 0.005051 0.027406 -0.000000 0.125106
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78 H 6 X -0.000000 -0.000000 -0.000000 0.000000 0.000000
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79 H 6 Y 0.027406 0.000000 -0.000000 -0.009341 -0.000000
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80 H 6 Z 0.000000 0.014590 -0.012896 -0.000000 -0.014503
|
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81 H 7 S 0.002200 0.092993 -0.281317 -0.254295 0.284423
|
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82 H 7 S -0.014281 0.042965 -0.059513 -0.044506 0.068597
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83 H 7 X 0.000000 0.000000 0.000000 0.000000 0.000000
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84 H 7 Y 0.006886 0.005592 0.012971 0.009761 0.009222
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|
85 H 7 Z -0.018076 -0.028862 -0.008442 -0.002255 -0.003404
|
|
86 H 8 S -0.002200 0.092993 -0.281317 0.254295 0.284423
|
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87 H 8 S 0.014281 0.042965 -0.059513 0.044506 0.068597
|
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88 H 8 X -0.000000 0.000000 0.000000 0.000000 0.000000
|
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89 H 8 Y 0.006886 -0.005592 -0.012971 0.009761 -0.009222
|
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90 H 8 Z 0.018076 -0.028862 -0.008442 0.002255 -0.003404
|
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91 H 9 S -0.028010 -0.163724 -0.046822 0.292242 0.282264
|
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92 H 9 S -0.012260 -0.053089 -0.031950 0.029984 0.063845
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93 H 9 X -0.000000 0.000000 -0.000000 -0.000000 -0.000000
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94 H 9 Y 0.014966 -0.005091 -0.021663 -0.002543 -0.003182
|
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95 H 9 Z 0.014185 -0.002432 -0.007367 0.017429 -0.007370
|
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96 H 10 S 0.028010 -0.163724 -0.046822 -0.292242 0.282264
|
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97 H 10 S 0.012260 -0.053089 -0.031950 -0.029984 0.063845
|
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98 H 10 X 0.000000 -0.000000 0.000000 -0.000000 0.000000
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99 H 10 Y 0.014966 0.005091 0.021663 -0.002543 0.003182
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100 H 10 Z -0.014185 -0.002432 -0.007367 -0.017429 -0.007370
|
|
|
|
26 27 28 29 30
|
|
0.0215 0.0207 0.0198 0.0180 0.0161
|
|
A A A A A
|
|
1 C 1 S 0.015116 0.057995 -0.044878 -0.049012 -0.010622
|
|
2 C 1 S 0.064993 0.217493 -0.142318 -0.132556 -0.019848
|
|
3 C 1 S 0.102793 0.152459 -0.144070 -0.029213 0.135043
|
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4 C 1 X -0.000000 0.000000 -0.000000 0.000000 -0.000000
|
|
5 C 1 Y 0.037147 0.384230 -0.150391 -0.491576 -0.445589
|
|
6 C 1 Z -0.175999 0.226994 0.493509 -0.226947 -0.182569
|
|
7 C 1 X -0.000000 -0.000000 0.000000 -0.000000 0.000000
|
|
8 C 1 Y -0.036956 -0.044625 -0.055715 0.009341 -0.010843
|
|
9 C 1 Z -0.057108 -0.016714 0.175967 0.070251 -0.090731
|
|
10 C 1 XX 0.003515 0.043927 -0.024435 0.001648 0.013096
|
|
11 C 1 YY 0.001524 -0.033275 -0.031708 -0.015353 0.030529
|
|
12 C 1 ZZ -0.005038 -0.010652 0.056142 0.013705 -0.043624
|
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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 0.032013 -0.036325 0.020942 0.023358 -0.073267
|
|
16 C 2 S 0.015116 -0.057995 0.044878 -0.049012 0.010622
|
|
17 C 2 S 0.064993 -0.217493 0.142318 -0.132556 0.019848
|
|
18 C 2 S 0.102793 -0.152459 0.144070 -0.029213 -0.135043
|
|
19 C 2 X -0.000000 -0.000000 0.000000 0.000000 0.000000
|
|
20 C 2 Y -0.037147 0.384230 -0.150391 0.491576 -0.445589
|
|
21 C 2 Z -0.175999 -0.226994 -0.493509 -0.226947 0.182569
|
|
22 C 2 X 0.000000 0.000000 -0.000000 0.000000 -0.000000
|
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23 C 2 Y 0.036956 -0.044625 -0.055715 -0.009341 -0.010843
|
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24 C 2 Z -0.057108 0.016714 -0.175967 0.070251 0.090731
|
|
25 C 2 XX 0.003515 -0.043927 0.024435 0.001648 -0.013096
|
|
26 C 2 YY 0.001524 0.033275 0.031708 -0.015353 -0.030529
|
|
27 C 2 ZZ -0.005038 0.010652 -0.056142 0.013705 0.043624
|
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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 -0.032013 -0.036325 0.020942 -0.023358 -0.073267
|
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31 C 3 S -0.072071 0.064404 0.016573 0.023525 0.007651
|
|
32 C 3 S -0.277709 0.242220 0.060099 0.074834 -0.014307
|
|
33 C 3 S -0.241469 0.231663 0.036279 0.032085 -0.174645
|
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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 -0.292709 0.128057 0.480346 0.204614 0.401336
|
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36 C 3 Z 0.184602 -0.316547 0.381787 -0.262927 -0.500755
|
|
37 C 3 X -0.000000 0.000000 -0.000000 0.000000 -0.000000
|
|
38 C 3 Y -0.004139 -0.053840 0.173726 -0.116135 0.031456
|
|
39 C 3 Z -0.080622 0.072238 0.140970 -0.045878 -0.011954
|
|
40 C 3 XX -0.046999 0.031051 0.001795 0.001468 -0.022045
|
|
41 C 3 YY 0.014282 0.022551 0.039678 -0.095385 0.027549
|
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42 C 3 ZZ 0.032716 -0.053602 -0.041473 0.093916 -0.005504
|
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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 -0.032397 0.012345 -0.013770 0.028928 -0.033672
|
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46 C 4 S -0.072071 -0.064404 -0.016573 0.023525 -0.007651
|
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47 C 4 S -0.277709 -0.242220 -0.060099 0.074834 0.014307
|
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48 C 4 S -0.241469 -0.231663 -0.036279 0.032085 0.174645
|
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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 0.292709 0.128057 0.480346 -0.204614 0.401336
|
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51 C 4 Z 0.184602 0.316547 -0.381787 -0.262927 0.500755
|
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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 0.004139 -0.053840 0.173726 0.116135 0.031456
|
|
54 C 4 Z -0.080622 -0.072238 -0.140970 -0.045878 0.011954
|
|
55 C 4 XX -0.046999 -0.031051 -0.001795 0.001468 0.022045
|
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56 C 4 YY 0.014282 -0.022551 -0.039678 -0.095385 -0.027549
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41 42 43 44 45
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46 47 48 49 50
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51 52 53 54 55
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0.0034 0.0033 0.0028 0.0026 0.0022
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86 H 8 S -0.321987 -0.476754 -0.024800 -0.611930 0.000000
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91 H 9 S -0.323909 -0.003558 -0.063918 -0.685116 -0.000000
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56 57 58 59 60
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0.0020 0.0019 0.0017 0.0017 0.0015
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8 C 1 Y 0.338791 0.888130 0.535811 -0.000000 0.366465
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10 C 1 XX -0.231839 -0.192673 -0.215176 0.000000 -0.249143
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28 C 2 XY 0.000000 0.000000 0.000000 0.237776 0.000000
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31 C 3 S -0.234064 0.043186 0.098410 -0.000000 0.018701
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32 C 3 S -0.515566 0.098813 0.191266 -0.000000 0.037243
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33 C 3 S 0.118449 0.170060 0.161142 -0.000000 -0.159678
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34 C 3 X 0.000000 -0.000000 0.000000 0.070171 0.000000
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35 C 3 Y 0.117452 0.277010 -0.003412 0.000000 -0.220581
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36 C 3 Z 0.172824 -0.080335 0.087808 0.000000 0.048857
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37 C 3 X 0.000000 0.000000 0.000000 0.280849 -0.000000
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38 C 3 Y -0.835813 0.206856 -0.244293 0.000000 0.022416
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39 C 3 Z 0.657568 -0.683649 -0.157960 0.000000 0.450240
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40 C 3 XX 0.123930 -0.136239 0.318803 -0.000000 0.162358
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41 C 3 YY 0.148571 -0.086367 -0.029615 -0.000000 -0.288412
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42 C 3 ZZ -0.272502 0.222605 -0.289187 0.000000 0.126054
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43 C 3 XY 0.000000 0.000000 -0.000000 0.228946 -0.000000
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46 C 4 S -0.234064 -0.043186 0.098410 -0.000000 0.018701
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47 C 4 S -0.515566 -0.098813 0.191266 -0.000000 0.037243
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49 C 4 X 0.000000 0.000000 0.000000 0.070171 -0.000000
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50 C 4 Y -0.117452 0.277010 0.003412 -0.000000 0.220581
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51 C 4 Z 0.172824 0.080335 0.087808 -0.000000 0.048857
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52 C 4 X 0.000000 -0.000000 -0.000000 0.280849 0.000000
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53 C 4 Y 0.835813 0.206856 0.244293 -0.000000 -0.022416
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54 C 4 Z 0.657568 0.683649 -0.157960 0.000000 0.450240
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55 C 4 XX 0.123930 0.136239 0.318803 -0.000000 0.162358
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56 C 4 YY 0.148571 0.086367 -0.029615 0.000000 -0.288412
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57 C 4 ZZ -0.272502 -0.222605 -0.289187 0.000000 0.126054
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58 C 4 XY -0.000000 0.000000 -0.000000 -0.228946 0.000000
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60 C 4 YZ -0.349041 -0.359041 0.303537 -0.000000 -0.431388
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61 N 5 S -0.360956 -0.000000 -0.009090 0.000000 0.161372
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62 N 5 S -0.762208 -0.000000 -0.066268 0.000000 0.356948
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64 N 5 X -0.000000 0.000000 0.000000 0.020425 0.000000
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65 N 5 Y 0.000000 0.278349 0.000000 -0.000000 0.000000
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68 N 5 Y 0.000000 -0.247934 -0.000000 -0.000000 -0.000000
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69 N 5 Z -0.496889 -0.000000 0.030639 0.000000 1.125448
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72 N 5 ZZ 0.327656 -0.000000 0.176589 -0.000000 0.195229
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76 H 6 S -0.208752 -0.000000 -0.016842 -0.000000 -1.109456
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77 H 6 S 0.065358 0.000000 -0.171740 0.000000 0.330115
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78 H 6 X 0.000000 0.000000 0.000000 0.005130 -0.000000
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79 H 6 Y 0.000000 0.024523 0.000000 -0.000000 0.000000
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80 H 6 Z 0.033573 0.000000 -0.028183 0.000000 0.338807
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81 H 7 S 0.044835 -1.120850 -0.460404 0.000000 -0.632548
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84 H 7 Y -0.023304 0.234649 0.155996 -0.000000 0.108334
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85 H 7 Z 0.032960 0.083256 0.032067 0.000000 0.041717
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86 H 8 S 0.044835 1.120850 -0.460404 -0.000000 -0.632548
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87 H 8 S -0.008971 -0.063583 0.152044 -0.000000 -0.019339
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90 H 8 Z 0.032960 -0.083256 0.032067 0.000000 0.041717
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91 H 9 S 0.939867 -0.802070 -0.035516 0.000000 0.547054
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95 H 9 Z 0.170227 -0.097416 0.009750 0.000000 0.140010
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96 H 10 S 0.939867 0.802070 -0.035516 -0.000000 0.547054
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100 H 10 Z 0.170227 0.097416 0.009750 -0.000000 0.140010
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61 62 63 64 65
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0.0015 0.0014 0.0014 0.0013 0.0011
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A A A A A
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2 C 1 S 0.547469 -0.097901 0.294708 -0.177632 1.130097
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3 C 1 S -0.771247 0.448901 -0.215192 -0.029686 -0.454087
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4 C 1 X -0.000000 0.000000 -0.000000 -0.000000 -0.000000
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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 0.746565 -0.249649 0.349888 -0.210049 0.182359
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11 C 1 YY -0.216467 -0.142341 0.238028 0.084732 -0.248284
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18 C 2 S 0.771247 -0.448901 -0.215192 -0.029686 0.454087
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32 C 3 S -0.764301 0.383949 -0.310536 0.942605 0.708123
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33 C 3 S 1.393519 -0.610101 0.372024 -0.564697 -1.038728
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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 -0.435747 0.442723 -0.662331 0.436473 -0.002804
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39 C 3 Z 1.108711 -0.391830 -0.095731 -0.281995 -0.854068
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40 C 3 XX 0.283783 -0.626947 -0.216407 0.305626 0.323930
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41 C 3 YY -0.319050 0.366815 0.366462 -0.182967 -0.031269
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42 C 3 ZZ 0.035267 0.260131 -0.150055 -0.122658 -0.292661
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46 C 4 S 0.349534 -0.157070 -0.153395 0.454774 -0.354743
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47 C 4 S 0.764301 -0.383949 -0.310536 0.942605 -0.708123
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48 C 4 S -1.393519 0.610101 0.372024 -0.564697 1.038728
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40 C 3 XX 0.054935 -0.210889 0.000000 0.163441 -0.000000
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74 N 5 XZ -0.000000 0.000000 -0.597840 0.000000 0.000000
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75 N 5 YZ -0.000000 0.000000 -0.000000 0.591393 0.000000
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76 H 6 S 0.479797 -0.603262 0.000000 0.000000 -0.000000
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79 H 6 Y 0.000000 -0.000000 0.000000 -0.561000 0.000000
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80 H 6 Z -0.450171 0.099996 -0.000000 -0.000000 0.000000
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81 H 7 S -0.392560 -0.004622 -0.000000 -0.183368 0.000000
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82 H 7 S -0.340796 0.344046 -0.000000 -0.718234 -0.000000
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83 H 7 X -0.000000 0.000000 -0.516567 0.000000 0.484732
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84 H 7 Y -0.228722 0.409875 -0.000000 -0.321588 0.000000
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85 H 7 Z -0.230574 -0.130087 -0.000000 -0.053470 0.000000
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86 H 8 S -0.392560 -0.004622 -0.000000 0.183368 0.000000
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87 H 8 S -0.340796 0.344046 -0.000000 0.718234 0.000000
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88 H 8 X -0.000000 0.000000 -0.516567 0.000000 -0.484732
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89 H 8 Y 0.228722 -0.409875 0.000000 -0.321588 -0.000000
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90 H 8 Z -0.230574 -0.130087 -0.000000 0.053470 0.000000
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92 H 9 S 0.329687 0.947945 -0.000000 -0.634535 0.000000
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96 H 10 S 0.285061 -0.228117 0.000000 0.003379 -0.000000
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81 82 83 84 85
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0.0004 0.0004 0.0003 0.0003 0.0003
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A A A A A
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2 C 1 S 0.036918 0.327665 0.580374 -0.214368 -0.230281
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3 C 1 S -0.666467 -0.471380 -0.396849 0.077691 0.384756
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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 -0.419549 0.083524 0.475994 -0.274746 -0.187481
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6 C 1 Z -0.226516 0.312349 -0.008346 -0.215739 0.266133
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7 C 1 X 0.000000 0.000000 0.000000 -0.000000 0.000000
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8 C 1 Y 1.846091 -0.203266 -0.733230 0.962167 0.045234
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9 C 1 Z 1.016727 -0.024191 -0.879819 0.270621 0.849147
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10 C 1 XX 0.416121 0.058991 -0.100652 0.065031 0.088950
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11 C 1 YY -0.598141 0.651371 0.247085 -0.492399 0.316625
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12 C 1 ZZ 0.182019 -0.710361 -0.146433 0.427368 -0.405575
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17 C 2 S -0.036918 0.327665 0.580374 0.214368 0.230281
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18 C 2 S 0.666467 -0.471380 -0.396849 -0.077691 -0.384756
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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 -0.419549 -0.083524 -0.475994 -0.274746 -0.187481
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21 C 2 Z 0.226516 0.312349 -0.008346 0.215739 -0.266133
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22 C 2 X 0.000000 0.000000 -0.000000 -0.000000 -0.000000
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24 C 2 Z -1.016727 -0.024191 -0.879819 -0.270621 -0.849147
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25 C 2 XX -0.416121 0.058991 -0.100652 -0.065031 -0.088950
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26 C 2 YY 0.598141 0.651371 0.247085 0.492399 -0.316625
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27 C 2 ZZ -0.182019 -0.710361 -0.146433 -0.427368 0.405575
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28 C 2 XY -0.000000 -0.000000 -0.000000 -0.000000 0.000000
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31 C 3 S -0.086211 0.097705 -0.155166 0.297031 0.147553
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32 C 3 S -0.221098 0.235231 -0.369264 0.641632 0.257969
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33 C 3 S 0.541409 0.291615 -0.275425 -0.254227 -1.435017
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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 -0.122186 0.202190 -0.171169 0.266346 0.416764
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36 C 3 Z 0.318378 0.114232 0.174185 -0.435033 0.319863
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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 0.675209 -0.181706 0.744812 -0.753917 1.453377
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39 C 3 Z -0.635309 0.661070 -0.786771 1.520400 -0.083984
|
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40 C 3 XX 0.207097 -0.218776 0.236995 -0.076675 0.136212
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41 C 3 YY -0.274711 -0.134394 0.332218 -0.088972 -1.002459
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42 C 3 ZZ 0.067614 0.353169 -0.569212 0.165647 0.866246
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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 0.221229 0.099130 0.278767 -1.066403 0.195976
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46 C 4 S 0.086211 0.097705 -0.155166 -0.297031 -0.147553
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47 C 4 S 0.221098 0.235231 -0.369264 -0.641632 -0.257969
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48 C 4 S -0.541409 0.291615 -0.275425 0.254227 1.435017
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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 -0.122186 -0.202190 0.171169 0.266346 0.416764
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51 C 4 Z -0.318378 0.114232 0.174185 0.435033 -0.319863
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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 0.675209 0.181706 -0.744812 -0.753917 1.453377
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54 C 4 Z 0.635309 0.661070 -0.786771 -1.520400 0.083984
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55 C 4 XX -0.207097 -0.218776 0.236995 0.076675 -0.136212
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56 C 4 YY 0.274711 -0.134394 0.332218 0.088972 1.002459
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57 C 4 ZZ -0.067614 0.353169 -0.569212 -0.165647 -0.866246
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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 0.221229 -0.099130 -0.278767 -1.066403 0.195976
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61 N 5 S 0.000000 -0.155485 -0.197949 -0.000000 -0.000000
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62 N 5 S 0.000000 -0.386252 -0.362182 -0.000000 -0.000000
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63 N 5 S -0.000000 -0.471080 1.445576 0.000000 0.000000
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64 N 5 X 0.000000 0.000000 0.000000 -0.000000 -0.000000
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65 N 5 Y 0.269590 0.000000 -0.000000 0.002025 -0.215231
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66 N 5 Z 0.000000 -0.421779 -0.184710 0.000000 0.000000
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67 N 5 X -0.000000 0.000000 -0.000000 0.000000 -0.000000
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68 N 5 Y -0.304898 -0.000000 0.000000 -0.750066 -0.867964
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69 N 5 Z -0.000000 1.712117 -0.158259 -0.000000 -0.000000
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70 N 5 XX -0.000000 0.255087 -0.190021 -0.000000 -0.000000
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71 N 5 YY -0.000000 0.310218 0.502844 0.000000 0.000000
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72 N 5 ZZ 0.000000 -0.565305 -0.312823 0.000000 0.000000
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73 N 5 XY 0.000000 0.000000 -0.000000 0.000000 -0.000000
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74 N 5 XZ -0.000000 0.000000 0.000000 0.000000 -0.000000
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75 N 5 YZ -0.600062 -0.000000 -0.000000 -0.228448 0.529177
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76 H 6 S -0.000000 0.037894 0.080993 -0.000000 0.000000
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77 H 6 S 0.000000 -0.693284 -0.098369 0.000000 0.000000
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78 H 6 X 0.000000 -0.000000 -0.000000 -0.000000 0.000000
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79 H 6 Y 0.535057 0.000000 -0.000000 0.490786 -0.214083
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80 H 6 Z 0.000000 -0.663741 -0.186955 0.000000 0.000000
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81 H 7 S 0.178666 -0.174869 -0.487304 0.371900 0.171848
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82 H 7 S -1.109730 0.242786 0.846324 -0.768041 -0.426711
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83 H 7 X 0.000000 -0.000000 -0.000000 -0.000000 -0.000000
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84 H 7 Y -0.322445 -0.020762 0.581236 -0.411368 -0.353059
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85 H 7 Z -0.461028 0.649672 0.163727 -0.021306 0.346177
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86 H 8 S -0.178666 -0.174869 -0.487304 -0.371900 -0.171848
|
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87 H 8 S 1.109730 0.242786 0.846324 0.768041 0.426711
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88 H 8 X -0.000000 -0.000000 -0.000000 -0.000000 0.000000
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89 H 8 Y -0.322445 0.020762 -0.581236 -0.411368 -0.353059
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90 H 8 Z 0.461028 0.649672 0.163727 0.021306 -0.346177
|
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91 H 9 S 0.109605 -0.036145 0.290417 -0.544024 -0.049292
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92 H 9 S -0.594536 0.298747 -0.666492 1.218390 -0.276560
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93 H 9 X -0.000000 0.000000 -0.000000 -0.000000 0.000000
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94 H 9 Y -0.068940 0.167835 -0.615473 0.241084 0.434889
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95 H 9 Z 0.414611 -0.104545 0.071227 -0.649574 0.302738
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96 H 10 S -0.109605 -0.036145 0.290417 0.544024 0.049292
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97 H 10 S 0.594536 0.298747 -0.666492 -1.218390 0.276560
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98 H 10 X 0.000000 0.000000 -0.000000 0.000000 -0.000000
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99 H 10 Y -0.068940 -0.167835 0.615473 0.241084 0.434889
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100 H 10 Z -0.414611 -0.104545 0.071227 0.649574 -0.302738
|
|
|
|
86 87 88 89 90
|
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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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1 C 1 S 0.032425 0.146573 0.000604 0.067469 -0.190109
|
|
2 C 1 S -0.000841 0.246513 -0.031888 0.112016 -0.321730
|
|
3 C 1 S -3.303485 -1.313616 -2.167998 -1.860549 4.555906
|
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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 0.215151 0.156723 -0.303340 0.052866 -0.008533
|
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6 C 1 Z -0.156745 -0.263713 -0.066320 -0.021275 -0.058183
|
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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 4.330421 0.251079 -1.591778 0.545824 -1.261999
|
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9 C 1 Z 0.573784 -2.583333 0.152264 1.779268 -3.352760
|
|
10 C 1 XX 0.363049 0.350332 0.162452 0.146722 -0.242120
|
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11 C 1 YY -0.276061 -0.080963 -0.202067 -0.083803 -0.027916
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12 C 1 ZZ -0.086988 -0.269369 0.039615 -0.062919 0.270036
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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 0.212456 0.296039 -0.336661 0.022261 0.153235
|
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16 C 2 S 0.032425 -0.146573 -0.000604 0.067469 -0.190109
|
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17 C 2 S -0.000841 -0.246513 0.031888 0.112016 -0.321730
|
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18 C 2 S -3.303485 1.313616 2.167998 -1.860549 4.555906
|
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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 -0.215151 0.156723 -0.303340 -0.052866 0.008533
|
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21 C 2 Z -0.156745 0.263713 0.066320 -0.021275 -0.058183
|
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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 -4.330421 0.251079 -1.591778 -0.545824 1.261999
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24 C 2 Z 0.573784 2.583333 -0.152264 1.779268 -3.352760
|
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25 C 2 XX 0.363049 -0.350332 -0.162452 0.146722 -0.242120
|
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26 C 2 YY -0.276061 0.080963 0.202067 -0.083803 -0.027916
|
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27 C 2 ZZ -0.086988 0.269369 -0.039615 -0.062919 0.270036
|
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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 -0.212456 0.296039 -0.336661 -0.022261 -0.153235
|
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31 C 3 S -0.122088 0.404440 -0.006222 -0.182022 0.380673
|
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32 C 3 S -0.217356 0.712328 -0.033567 -0.298052 0.705303
|
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33 C 3 S 1.638510 -5.853762 -0.880345 4.188548 -4.274874
|
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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 0.222332 0.130151 -0.164553 0.188055 -0.046777
|
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36 C 3 Z 0.073208 0.112401 0.167993 -0.171496 -0.293251
|
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37 C 3 X -0.000000 -0.000000 -0.000000 0.000000 0.000000
|
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38 C 3 Y -1.338700 2.511379 0.197853 1.417465 -0.452686
|
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39 C 3 Z 1.912829 -1.892185 1.982930 0.128506 -3.052856
|
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40 C 3 XX -0.032942 0.373070 0.103310 -0.269423 0.248300
|
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41 C 3 YY -0.015334 -0.250967 -0.014571 0.048298 -0.051649
|
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42 C 3 ZZ 0.048277 -0.122102 -0.088739 0.221125 -0.196652
|
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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 -0.023467 0.116590 0.201507 -0.255826 -0.311599
|
|
46 C 4 S -0.122088 -0.404440 0.006222 -0.182022 0.380673
|
|
47 C 4 S -0.217356 -0.712328 0.033567 -0.298052 0.705303
|
|
48 C 4 S 1.638510 5.853762 0.880345 4.188548 -4.274874
|
|
49 C 4 X -0.000000 0.000000 -0.000000 0.000000 0.000000
|
|
50 C 4 Y -0.222332 0.130151 -0.164553 -0.188055 0.046777
|
|
51 C 4 Z 0.073208 -0.112401 -0.167993 -0.171496 -0.293251
|
|
52 C 4 X 0.000000 -0.000000 0.000000 -0.000000 -0.000000
|
|
53 C 4 Y 1.338700 2.511379 0.197853 -1.417465 0.452686
|
|
54 C 4 Z 1.912829 1.892185 -1.982930 0.128506 -3.052856
|
|
55 C 4 XX -0.032942 -0.373070 -0.103310 -0.269423 0.248300
|
|
56 C 4 YY -0.015334 0.250967 0.014571 0.048298 -0.051649
|
|
57 C 4 ZZ 0.048277 0.122102 0.088739 0.221125 -0.196652
|
|
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 0.023467 0.116590 0.201507 0.255826 0.311599
|
|
61 N 5 S -0.671826 -0.000000 -0.000000 0.018867 -0.113519
|
|
62 N 5 S -1.189884 -0.000000 -0.000000 0.025663 -0.219761
|
|
63 N 5 S 7.626297 0.000000 0.000000 -0.357924 0.084918
|
|
64 N 5 X 0.000000 0.000000 -0.000000 0.000000 -0.000000
|
|
65 N 5 Y 0.000000 -0.197723 -0.042883 0.000000 -0.000000
|
|
66 N 5 Z 0.169050 0.000000 0.000000 -0.117885 -0.077661
|
|
67 N 5 X -0.000000 -0.000000 0.000000 -0.000000 0.000000
|
|
68 N 5 Y -0.000000 3.578872 -0.320175 0.000000 0.000000
|
|
69 N 5 Z -2.403493 -0.000000 0.000000 -1.433655 0.818595
|
|
70 N 5 XX -0.277169 -0.000000 -0.000000 0.110179 -0.111297
|
|
71 N 5 YY 0.045540 0.000000 -0.000000 0.031706 0.084289
|
|
72 N 5 ZZ 0.231629 0.000000 0.000000 -0.141885 0.027008
|
|
73 N 5 XY 0.000000 0.000000 -0.000000 0.000000 -0.000000
|
|
74 N 5 XZ -0.000000 0.000000 -0.000000 -0.000000 -0.000000
|
|
75 N 5 YZ -0.000000 -0.233850 0.140435 -0.000000 -0.000000
|
|
76 H 6 S -0.326869 0.000000 -0.000000 0.588763 -0.308847
|
|
77 H 6 S 0.389004 0.000000 -0.000000 0.433232 0.389410
|
|
78 H 6 X 0.000000 -0.000000 -0.000000 0.000000 0.000000
|
|
79 H 6 Y 0.000000 -0.366929 -0.050978 0.000000 -0.000000
|
|
80 H 6 Z 0.427021 0.000000 0.000000 -0.401120 -0.099880
|
|
81 H 7 S -0.213254 0.217084 0.607628 0.056731 -0.040412
|
|
82 H 7 S -2.152216 0.637119 1.688862 -0.639501 0.744874
|
|
83 H 7 X -0.000000 -0.000000 -0.000000 0.000000 0.000000
|
|
84 H 7 Y 0.115695 -0.136408 -0.696351 0.157115 -0.050457
|
|
85 H 7 Z 0.231420 0.302797 -0.331807 -0.193373 0.311670
|
|
86 H 8 S -0.213254 -0.217084 -0.607628 0.056731 -0.040412
|
|
87 H 8 S -2.152216 -0.637119 -1.688862 -0.639501 0.744874
|
|
88 H 8 X 0.000000 -0.000000 -0.000000 0.000000 0.000000
|
|
89 H 8 Y -0.115695 -0.136408 -0.696351 -0.157115 0.050457
|
|
90 H 8 Z 0.231420 -0.302797 0.331807 -0.193373 0.311670
|
|
91 H 9 S 0.241304 0.191259 0.427213 -0.624163 -0.036776
|
|
92 H 9 S 0.870367 -1.165511 1.431763 -1.608839 -1.340160
|
|
93 H 9 X 0.000000 -0.000000 -0.000000 -0.000000 -0.000000
|
|
94 H 9 Y -0.015389 -0.198681 -0.430035 0.306439 0.499375
|
|
95 H 9 Z -0.052437 -0.134109 0.364151 -0.710523 -0.178328
|
|
96 H 10 S 0.241304 -0.191259 -0.427213 -0.624163 -0.036776
|
|
97 H 10 S 0.870367 1.165511 -1.431763 -1.608839 -1.340160
|
|
98 H 10 X -0.000000 0.000000 0.000000 0.000000 0.000000
|
|
99 H 10 Y 0.015389 -0.198681 -0.430035 -0.306439 -0.499375
|
|
100 H 10 Z -0.052437 0.134109 -0.364151 -0.710523 -0.178328
|
|
|
|
91 92 93 94 95
|
|
0.0001 0.0001 0.0001 0.0001 0.0001
|
|
A A A A A
|
|
1 C 1 S 0.473413 -0.058377 0.070723 0.206111 0.101756
|
|
2 C 1 S 0.841278 -0.011679 0.148132 0.271986 0.127182
|
|
3 C 1 S -8.673902 4.711783 2.106210 -7.798880 -2.063495
|
|
4 C 1 X 0.000000 -0.000000 0.000000 0.000000 0.000000
|
|
5 C 1 Y 0.035976 0.094257 -0.096429 -0.156430 -0.120230
|
|
6 C 1 Z 0.190977 0.218796 -0.023976 0.035376 -0.061382
|
|
7 C 1 X 0.000000 0.000000 0.000000 0.000000 -0.000000
|
|
8 C 1 Y 3.925008 -1.404837 -3.879042 3.470632 -0.606832
|
|
9 C 1 Z 4.108169 0.141920 1.812879 0.795174 -0.049184
|
|
10 C 1 XX 0.357144 -0.520493 -0.056676 0.585118 0.317794
|
|
11 C 1 YY 0.060219 0.633838 -0.160870 -0.424516 -0.297635
|
|
12 C 1 ZZ -0.417363 -0.113345 0.217545 -0.160603 -0.020160
|
|
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 0.086192 0.228903 -0.243373 -0.388140 -0.224892
|
|
16 C 2 S -0.473413 -0.058377 -0.070723 -0.206111 0.101756
|
|
17 C 2 S -0.841278 -0.011679 -0.148132 -0.271986 0.127182
|
|
18 C 2 S 8.673902 4.711783 -2.106210 7.798880 -2.063495
|
|
19 C 2 X -0.000000 0.000000 -0.000000 -0.000000 0.000000
|
|
20 C 2 Y 0.035976 -0.094257 -0.096429 -0.156430 0.120230
|
|
21 C 2 Z -0.190977 0.218796 0.023976 -0.035376 -0.061382
|
|
22 C 2 X 0.000000 -0.000000 0.000000 0.000000 -0.000000
|
|
23 C 2 Y 3.925008 1.404837 -3.879042 3.470632 0.606832
|
|
24 C 2 Z -4.108169 0.141920 -1.812879 -0.795174 -0.049184
|
|
25 C 2 XX -0.357144 -0.520493 0.056676 -0.585118 0.317794
|
|
26 C 2 YY -0.060219 0.633838 0.160870 0.424516 -0.297635
|
|
27 C 2 ZZ 0.417363 -0.113345 -0.217545 0.160603 -0.020160
|
|
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 0.086192 -0.228903 -0.243373 -0.388140 0.224892
|
|
31 C 3 S -0.251755 0.062865 0.246382 -0.476133 -0.085529
|
|
32 C 3 S -0.413795 0.100445 0.453880 -0.730504 -0.122776
|
|
33 C 3 S 8.372684 -1.298587 -5.357129 12.349571 1.409861
|
|
34 C 3 X 0.000000 0.000000 0.000000 -0.000000 -0.000000
|
|
35 C 3 Y -0.029200 -0.118142 0.066253 0.116463 0.098316
|
|
36 C 3 Z 0.031750 -0.034344 -0.151743 -0.122145 -0.039785
|
|
37 C 3 X 0.000000 -0.000000 0.000000 0.000000 0.000000
|
|
38 C 3 Y -0.794464 0.333319 6.411333 -4.585511 0.419549
|
|
39 C 3 Z 7.115007 -1.032591 -1.311344 3.312992 0.167941
|
|
40 C 3 XX -0.203624 0.101574 0.008665 -0.790277 -0.226311
|
|
41 C 3 YY 0.044987 0.033205 -0.180721 0.262960 -0.024432
|
|
42 C 3 ZZ 0.158637 -0.134779 0.172056 0.527317 0.250743
|
|
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 0.141816 0.060848 -0.442460 -0.580890 -0.164244
|
|
46 C 4 S 0.251755 0.062865 -0.246382 0.476133 -0.085529
|
|
47 C 4 S 0.413795 0.100445 -0.453880 0.730504 -0.122776
|
|
48 C 4 S -8.372684 -1.298587 5.357129 -12.349571 1.409861
|
|
49 C 4 X 0.000000 -0.000000 0.000000 0.000000 -0.000000
|
|
50 C 4 Y -0.029200 0.118142 0.066253 0.116463 -0.098316
|
|
51 C 4 Z -0.031750 -0.034344 0.151743 0.122145 -0.039785
|
|
52 C 4 X -0.000000 0.000000 -0.000000 -0.000000 0.000000
|
|
53 C 4 Y -0.794464 -0.333319 6.411333 -4.585511 -0.419549
|
|
54 C 4 Z -7.115007 -1.032591 1.311344 -3.312992 0.167941
|
|
55 C 4 XX 0.203624 0.101574 -0.008665 0.790277 -0.226311
|
|
56 C 4 YY -0.044987 0.033205 0.180721 -0.262960 -0.024432
|
|
57 C 4 ZZ -0.158637 -0.134779 -0.172056 -0.527317 0.250743
|
|
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 0.141816 -0.060848 -0.442460 -0.580890 0.164244
|
|
61 N 5 S -0.000000 0.487631 -0.000000 -0.000000 -0.124223
|
|
62 N 5 S -0.000000 0.894697 -0.000000 -0.000000 -0.161660
|
|
63 N 5 S 0.000000 -4.045430 0.000000 0.000000 2.593747
|
|
64 N 5 X 0.000000 0.000000 0.000000 0.000000 -0.000000
|
|
65 N 5 Y 0.178635 -0.000000 0.181958 -0.067636 -0.000000
|
|
66 N 5 Z -0.000000 0.086514 0.000000 0.000000 0.264898
|
|
67 N 5 X -0.000000 -0.000000 0.000000 0.000000 0.000000
|
|
68 N 5 Y 0.916370 -0.000000 -3.474019 2.586184 0.000000
|
|
69 N 5 Z -0.000000 2.714040 -0.000000 -0.000000 1.592309
|
|
70 N 5 XX -0.000000 0.145637 -0.000000 -0.000000 -0.352069
|
|
71 N 5 YY 0.000000 -0.176829 -0.000000 0.000000 -0.282439
|
|
72 N 5 ZZ 0.000000 0.031192 0.000000 0.000000 0.634508
|
|
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 -0.006864 -0.000000 0.097210 -0.131699 -0.000000
|
|
76 H 6 S -0.000000 -0.280120 -0.000000 0.000000 -1.055843
|
|
77 H 6 S 0.000000 -1.451743 -0.000000 0.000000 -1.908340
|
|
78 H 6 X -0.000000 -0.000000 -0.000000 -0.000000 -0.000000
|
|
79 H 6 Y -0.423423 0.000000 0.323531 -0.288383 -0.000000
|
|
80 H 6 Z -0.000000 0.520913 0.000000 -0.000000 1.262620
|
|
81 H 7 S -0.139891 -0.584754 0.407670 0.461902 0.459002
|
|
82 H 7 S -1.998409 -0.745259 1.118316 -0.098166 1.185970
|
|
83 H 7 X -0.000000 -0.000000 -0.000000 -0.000000 0.000000
|
|
84 H 7 Y 0.267136 0.806641 -0.018937 -0.661489 -0.455816
|
|
85 H 7 Z -0.098733 0.262981 -0.357597 -0.179536 -0.182550
|
|
86 H 8 S 0.139891 -0.584754 -0.407670 -0.461902 0.459002
|
|
87 H 8 S 1.998409 -0.745259 -1.118316 0.098166 1.185970
|
|
88 H 8 X -0.000000 -0.000000 -0.000000 -0.000000 0.000000
|
|
89 H 8 Y 0.267136 -0.806641 -0.018937 -0.661489 0.455816
|
|
90 H 8 Z 0.098733 0.262981 0.357597 0.179536 -0.182550
|
|
91 H 9 S 0.336289 0.051388 -0.597118 -0.669939 -0.289326
|
|
92 H 9 S 2.098198 -0.350100 -2.275417 0.472397 -0.528793
|
|
93 H 9 X -0.000000 0.000000 -0.000000 -0.000000 0.000000
|
|
94 H 9 Y -0.288787 -0.015104 -0.045194 0.674112 0.174795
|
|
95 H 9 Z -0.211421 0.078252 -0.597448 -0.596273 -0.262965
|
|
96 H 10 S -0.336289 0.051388 0.597118 0.669939 -0.289326
|
|
97 H 10 S -2.098198 -0.350100 2.275417 -0.472397 -0.528793
|
|
98 H 10 X 0.000000 -0.000000 0.000000 0.000000 -0.000000
|
|
99 H 10 Y -0.288787 0.015104 -0.045194 0.674112 -0.174795
|
|
100 H 10 Z 0.211421 0.078252 0.597448 0.596273 -0.262965
|
|
... END OF RIGHT EOM NATURAL ORBITALS ...
|
|
..... DONE WITH EOM-CCSD .....
|
|
STEP CPU TIME = 27.05 TOTAL CPU TIME = 72.1 ( 1.2 MIN)
|
|
TOTAL WALL CLOCK TIME= 73.1 SECONDS, CPU UTILIZATION IS 98.69%
|
|
|
|
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= 14501564
|
|
MEMORY REQUIRED FOR XINTRIPL= 14333396
|
|
MEMORY REQUIRED FOR XINTRIH= 8904973
|
|
MEMORY REQUIRED FOR DEN12CR= 2006004 MTRIP= 1
|
|
MEMORY REQUIRED FOR XT3WT2NNN= 24890370 MTRIP= 1
|
|
LAMBDA CORRECTION FOR ROOT NO. 0
|
|
THE LARGEST L1 AND L2 AMPLITUDES FOR THIS ROOT ARE
|
|
|
|
GROUND STATE CCSD TOTAL ENERGY= -209.5543275282
|
|
|
|
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 -0.025353, TOTAL E= -209.5796802181
|
|
GROUND STATE CR-CC(2,3),B CORRECTION -0.024037, TOTAL E= -209.5783649674
|
|
GROUND STATE CR-CC(2,3),C CORRECTION -0.029237, TOTAL E= -209.5835642699
|
|
GROUND STATE CR-CC(2,3),D CORRECTION -0.029211, TOTAL E= -209.5835387709
|
|
|
|
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 -0.018216, TOTAL E= -209.5725432829
|
|
GROUND STATE CR-CCSD(T)IB CORRECTION -0.017231, TOTAL E= -209.5715586708
|
|
GROUND STATE CR-CCSD(T)IC CORRECTION -0.021119, TOTAL E= -209.5754466622
|
|
GROUND STATE CR-CCSD(T)ID CORRECTION -0.021100, TOTAL E= -209.5754274767
|
|
GROUND STATE CR-CCSD(T)IIA CORRECTION -0.019002, TOTAL E= -209.5733299784
|
|
GROUND STATE CR-CCSD(T)IIB CORRECTION -0.018017, TOTAL E= -209.5723442237
|
|
GROUND STATE CR-CCSD(T)IIC CORRECTION -0.021909, TOTAL E= -209.5762367233
|
|
GROUND STATE CR-CCSD(T)IID CORRECTION -0.021890, TOTAL E= -209.5762175154
|
|
|
|
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: -209.5543275282 CORR.E= -0.7257128282
|
|
CR-CC(2,3),A OR CCSD(2)_T ENERGY: -209.5796802181 CORR.E= -0.7510655180
|
|
CR-CC(2,3) OR CR-CCSD(T)_L ENERGY: -209.5835387709 CORR.E= -0.7549240708
|
|
CPU TIME FOR TRIPLES CORRECTION FOR THIS STATE= 71.7
|
|
|
|
.... DONE WITH MMCC(2,3) TRIPLES CORRECTIONS ....
|
|
STEP CPU TIME = 71.67 TOTAL CPU TIME = 143.8 ( 2.4 MIN)
|
|
TOTAL WALL CLOCK TIME= 144.9 SECONDS, CPU UTILIZATION IS 99.25%
|
|
|
|
--------------------------------------
|
|
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 2.00393 1.86972
|
|
2 C 1 S 0.66845 0.48227
|
|
3 C 1 S 0.38235 0.26969
|
|
4 C 1 X 0.63162 0.57932
|
|
5 C 1 Y 0.68097 0.59773
|
|
6 C 1 Z 0.72270 0.64007
|
|
7 C 1 X 0.44530 0.46657
|
|
8 C 1 Y 0.10840 0.30417
|
|
9 C 1 Z 0.18538 0.29032
|
|
10 C 1 XX 0.02280 0.08927
|
|
11 C 1 YY 0.01573 0.19008
|
|
12 C 1 ZZ 0.01510 0.18249
|
|
13 C 1 XY 0.02392 0.02687
|
|
14 C 1 XZ 0.04238 0.05211
|
|
15 C 1 YZ 0.00000 0.09089
|
|
16 C 2 S 2.00393 1.86972
|
|
17 C 2 S 0.66845 0.48227
|
|
18 C 2 S 0.38235 0.26969
|
|
19 C 2 X 0.63162 0.57932
|
|
20 C 2 Y 0.68097 0.59773
|
|
21 C 2 Z 0.72270 0.64007
|
|
22 C 2 X 0.44530 0.46657
|
|
23 C 2 Y 0.10840 0.30417
|
|
24 C 2 Z 0.18538 0.29032
|
|
25 C 2 XX 0.02280 0.08927
|
|
26 C 2 YY 0.01573 0.19008
|
|
27 C 2 ZZ 0.01510 0.18249
|
|
28 C 2 XY 0.02392 0.02687
|
|
29 C 2 XZ 0.04238 0.05211
|
|
30 C 2 YZ 0.00000 0.09089
|
|
31 C 3 S 2.00437 1.86883
|
|
32 C 3 S 0.66094 0.47850
|
|
33 C 3 S 0.44866 0.27139
|
|
34 C 3 X 0.60964 0.55108
|
|
35 C 3 Y 0.71618 0.63144
|
|
36 C 3 Z 0.72490 0.63667
|
|
37 C 3 X 0.45238 0.47098
|
|
38 C 3 Y 0.19547 0.31851
|
|
39 C 3 Z 0.16235 0.32681
|
|
40 C 3 XX 0.02055 0.08995
|
|
41 C 3 YY 0.01292 0.17821
|
|
42 C 3 ZZ 0.01641 0.19023
|
|
43 C 3 XY 0.01438 0.03284
|
|
44 C 3 XZ 0.02829 0.02621
|
|
45 C 3 YZ 0.00000 0.07436
|
|
46 C 4 S 2.00437 1.86883
|
|
47 C 4 S 0.66094 0.47850
|
|
48 C 4 S 0.44866 0.27139
|
|
49 C 4 X 0.60964 0.55108
|
|
50 C 4 Y 0.71618 0.63144
|
|
51 C 4 Z 0.72490 0.63667
|
|
52 C 4 X 0.45238 0.47098
|
|
53 C 4 Y 0.19547 0.31851
|
|
54 C 4 Z 0.16235 0.32681
|
|
55 C 4 XX 0.02055 0.08995
|
|
56 C 4 YY 0.01292 0.17821
|
|
57 C 4 ZZ 0.01641 0.19023
|
|
58 C 4 XY 0.01438 0.03284
|
|
59 C 4 XZ 0.02829 0.02621
|
|
60 C 4 YZ 0.00000 0.07436
|
|
61 N 5 S 2.00375 1.88773
|
|
62 N 5 S 0.74045 0.52268
|
|
63 N 5 S 0.62246 0.31365
|
|
64 N 5 X 0.88050 0.82087
|
|
65 N 5 Y 0.77920 0.69157
|
|
66 N 5 Z 0.77380 0.68098
|
|
67 N 5 X 0.64384 0.60597
|
|
68 N 5 Y 0.34608 0.39773
|
|
69 N 5 Z 0.25879 0.41289
|
|
70 N 5 XX 0.01592 0.11509
|
|
71 N 5 YY 0.01007 0.16929
|
|
72 N 5 ZZ 0.01567 0.18378
|
|
73 N 5 XY 0.00730 0.02872
|
|
74 N 5 XZ 0.01552 0.00905
|
|
75 N 5 YZ 0.00000 0.03290
|
|
76 H 6 S 0.72911 0.56372
|
|
77 H 6 S 0.10922 0.18766
|
|
78 H 6 X 0.01593 0.04473
|
|
79 H 6 Y 0.00818 0.02450
|
|
80 H 6 Z 0.03390 0.06061
|
|
81 H 7 S 0.74928 0.58668
|
|
82 H 7 S 0.19491 0.25425
|
|
83 H 7 X 0.00905 0.02455
|
|
84 H 7 Y 0.01845 0.03983
|
|
85 H 7 Z 0.00740 0.01955
|
|
86 H 8 S 0.74928 0.58668
|
|
87 H 8 S 0.19491 0.25425
|
|
88 H 8 X 0.00905 0.02455
|
|
89 H 8 Y 0.01845 0.03983
|
|
90 H 8 Z 0.00740 0.01955
|
|
91 H 9 S 0.75039 0.58209
|
|
92 H 9 S 0.21430 0.25585
|
|
93 H 9 X 0.00874 0.02296
|
|
94 H 9 Y 0.01099 0.02657
|
|
95 H 9 Z 0.01518 0.03303
|
|
96 H 10 S 0.75039 0.58209
|
|
97 H 10 S 0.21430 0.25585
|
|
98 H 10 X 0.00874 0.02296
|
|
99 H 10 Y 0.01099 0.02657
|
|
100 H 10 Z 0.01518 0.03303
|
|
|
|
----- MULLIKEN ATOMIC OVERLAP POPULATIONS -----
|
|
(OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2)
|
|
|
|
1 2 3 4 5
|
|
|
|
1 4.9589978
|
|
2 -0.1542055 4.9589978
|
|
3 0.4716294 -0.0599811 4.9338830
|
|
4 -0.0599811 0.4716294 0.4505669 4.9338830
|
|
5 0.4067195 0.4067195 -0.0665968 -0.0665968 6.1123254
|
|
6 -0.0322003 -0.0322003 0.0075170 0.0075170 0.3706526
|
|
7 0.3892980 0.0047065 -0.0330762 0.0046196 -0.0284420
|
|
8 0.0047065 0.3892980 0.0046196 -0.0330762 -0.0284420
|
|
9 -0.0458089 0.0098628 0.4000496 -0.0411619 0.0034960
|
|
10 0.0098628 -0.0458089 -0.0411619 0.4000496 0.0034960
|
|
|
|
6 7 8 9 10
|
|
|
|
6 0.5850489
|
|
7 -0.0047823 0.6504964
|
|
8 -0.0047823 -0.0002324 0.6504964
|
|
9 -0.0002122 -0.0033487 -0.0001487 0.6826475
|
|
10 -0.0002122 -0.0001487 -0.0033487 -0.0057724 0.6826475
|
|
|
|
TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS
|
|
ATOM MULL.POP. CHARGE LOW.POP. CHARGE
|
|
1 C 5.949018 0.050982 6.131563 -0.131563
|
|
2 C 5.949018 0.050982 6.131563 -0.131563
|
|
3 C 6.067450 -0.067450 6.146012 -0.146012
|
|
4 C 6.067450 -0.067450 6.146012 -0.146012
|
|
5 N 7.113332 -0.113332 6.872910 0.127090
|
|
6 H 0.896346 0.103654 0.881220 0.118780
|
|
7 H 0.979090 0.020910 0.924847 0.075153
|
|
8 H 0.979090 0.020910 0.924847 0.075153
|
|
9 H 0.999603 0.000397 0.920513 0.079487
|
|
10 H 0.999603 0.000397 0.920513 0.079487
|
|
|
|
MULLIKEN SPHERICAL HARMONIC POPULATIONS
|
|
ATOM S P D F G H I TOTAL
|
|
1 C 3.05 2.77 0.12 0.00 0.00 0.00 0.00 5.95
|
|
2 C 3.05 2.77 0.12 0.00 0.00 0.00 0.00 5.95
|
|
3 C 3.11 2.86 0.09 0.00 0.00 0.00 0.00 6.07
|
|
4 C 3.11 2.86 0.09 0.00 0.00 0.00 0.00 6.07
|
|
5 N 3.37 3.68 0.06 0.00 0.00 0.00 0.00 7.11
|
|
6 H 0.84 0.06 0.00 0.00 0.00 0.00 0.00 0.90
|
|
7 H 0.94 0.03 0.00 0.00 0.00 0.00 0.00 0.98
|
|
8 H 0.94 0.03 0.00 0.00 0.00 0.00 0.00 0.98
|
|
9 H 0.96 0.03 0.00 0.00 0.00 0.00 0.00 1.00
|
|
10 H 0.96 0.03 0.00 0.00 0.00 0.00 0.00 1.00
|
|
|
|
-------------------------------
|
|
BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050
|
|
-------------------------------
|
|
|
|
BOND BOND BOND
|
|
ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER
|
|
1 2 2.243 0.061 1 3 1.376 1.457 1 5 1.369 1.154
|
|
1 7 1.075 0.933 2 4 1.376 1.457 2 5 1.369 1.154
|
|
2 8 1.075 0.933 3 4 1.424 1.283 3 9 1.075 0.938
|
|
4 10 1.075 0.938 5 6 1.002 0.924
|
|
|
|
TOTAL BONDED FREE
|
|
ATOM VALENCE VALENCE VALENCE
|
|
1 C 3.968 3.613 0.355
|
|
2 C 3.968 3.613 0.355
|
|
3 C 4.082 3.728 0.354
|
|
4 C 4.082 3.728 0.354
|
|
5 N 3.693 3.330 0.363
|
|
6 H 1.015 0.956 0.059
|
|
7 H 1.004 0.940 0.064
|
|
8 H 1.004 0.940 0.064
|
|
9 H 1.004 0.939 0.065
|
|
10 H 1.004 0.939 0.065
|
|
|
|
---------------------
|
|
ELECTROSTATIC MOMENTS
|
|
---------------------
|
|
|
|
POINT 1 X Y Z (BOHR) CHARGE
|
|
0.000000 0.000000 -0.000000 0.00 (A.U.)
|
|
DX DY DZ /D/ (DEBYE)
|
|
0.000000 0.000000 2.035382 2.035382
|
|
...... END OF PROPERTY EVALUATION ......
|
|
STEP CPU TIME = 0.01 TOTAL CPU TIME = 143.8 ( 2.4 MIN)
|
|
TOTAL WALL CLOCK TIME= 144.9 SECONDS, CPU UTILIZATION IS 99.24%
|
|
35639664 WORDS OF DYNAMIC MEMORY USED
|
|
EXECUTION OF GAMESS TERMINATED NORMALLY Mon Jul 26 16:40:58 2021
|
|
DDI: 263640 bytes (0.3 MB / 0 MWords) used by master data server.
|
|
|
|
----------------------------------------
|
|
CPU timing information for all processes
|
|
========================================
|
|
0: 135.858 + 7.945 = 143.803
|
|
----------------------------------------
|
|
ddikick.x: exited gracefully.
|
|
----- accounting info -----
|
|
Files used on the master node compute-1-7.local were:
|
|
-rw-rw-r-- 1 scemama scemama 548320 Jul 26 16:40 /state/partition1/1174840/pyrrole.dat
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-rw-rw-r-- 1 scemama scemama 1038 Jul 26 16:38 /state/partition1/1174840/pyrrole.F05
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-rw-rw-r-- 1 scemama scemama 77406880 Jul 26 16:38 /state/partition1/1174840/pyrrole.F08
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-rw-rw-r-- 1 scemama scemama 26315104 Jul 26 16:38 /state/partition1/1174840/pyrrole.F09
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-rw-rw-r-- 1 scemama scemama 2421280 Jul 26 16:40 /state/partition1/1174840/pyrrole.F10
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-rw-rw-r-- 1 scemama scemama 4533760 Jul 26 16:39 /state/partition1/1174840/pyrrole.F70
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-rw-rw-r-- 1 scemama scemama 80240160 Jul 26 16:39 /state/partition1/1174840/pyrrole.F71
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-rw-rw-r-- 1 scemama scemama 810802608 Jul 26 16:38 /state/partition1/1174840/pyrrole.F72
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-rw-rw-r-- 1 scemama scemama 56056 Jul 26 16:39 /state/partition1/1174840/pyrrole.F73
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-rw-rw-r-- 1 scemama scemama 112224112 Jul 26 16:39 /state/partition1/1174840/pyrrole.F74
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-rw-rw-r-- 1 scemama scemama 0 Jul 26 16:38 /state/partition1/1174840/pyrrole.F75
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-rw-rw-r-- 1 scemama scemama 6766760 Jul 26 16:39 /state/partition1/1174840/pyrrole.F76
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-rw-rw-r-- 1 scemama scemama 237397160 Jul 26 16:39 /state/partition1/1174840/pyrrole.F77
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-rw-rw-r-- 1 scemama scemama 0 Jul 26 16:39 /state/partition1/1174840/pyrrole.F80
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-rw-rw-r-- 1 scemama scemama 0 Jul 26 16:39 /state/partition1/1174840/pyrrole.F81
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-rw-rw-r-- 1 scemama scemama 8016008 Jul 26 16:39 /state/partition1/1174840/pyrrole.F82
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-rw-rw-r-- 1 scemama scemama 0 Jul 26 16:39 /state/partition1/1174840/pyrrole.F83
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-rw-rw-r-- 1 scemama scemama 0 Jul 26 16:39 /state/partition1/1174840/pyrrole.F84
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-rw-rw-r-- 1 scemama scemama 685464 Jul 26 16:39 /state/partition1/1174840/pyrrole.F85
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-rw-rw-r-- 1 scemama scemama 281224328 Jul 26 16:39 /state/partition1/1174840/pyrrole.F86
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-rw-rw-r-- 1 scemama scemama 0 Jul 26 16:39 /state/partition1/1174840/pyrrole.F87
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-rw-rw-r-- 1 scemama scemama 0 Jul 26 16:39 /state/partition1/1174840/pyrrole.F88
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-rw-rw-r-- 1 scemama scemama 8024016 Jul 26 16:39 /state/partition1/1174840/pyrrole.F89
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-rw-rw-r-- 1 scemama scemama 758912 Jul 26 16:39 /state/partition1/1174840/pyrrole.F90
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-rw-rw-r-- 1 scemama scemama 2466464 Jul 26 16:39 /state/partition1/1174840/pyrrole.F91
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-rw-rw-r-- 1 scemama scemama 0 Jul 26 16:39 /state/partition1/1174840/pyrrole.F92
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-rw-rw-r-- 1 scemama scemama 0 Jul 26 16:39 /state/partition1/1174840/pyrrole.F93
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-rw-rw-r-- 1 scemama scemama 0 Jul 26 16:39 /state/partition1/1174840/pyrrole.F94
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-rw-rw-r-- 1 scemama scemama 40040 Jul 26 16:39 /state/partition1/1174840/pyrrole.F95
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-rw-rw-r-- 1 scemama scemama 40080040 Jul 26 16:39 /state/partition1/1174840/pyrrole.F96
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-rw-rw-r-- 1 scemama scemama 16048032 Jul 26 16:39 /state/partition1/1174840/pyrrole.F97
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-rw-rw-r-- 1 scemama scemama 40040 Jul 26 16:39 /state/partition1/1174840/pyrrole.F98
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-rw-rw-r-- 1 scemama scemama 40080040 Jul 26 16:39 /state/partition1/1174840/pyrrole.F99
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