3514 lines
219 KiB
Plaintext
3514 lines
219 KiB
Plaintext
----- GAMESS execution script 'rungms' -----
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This job is running on host compute-1-6.local
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under operating system Linux at Mon Jul 26 16:05:15 CEST 2021
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SLURM has assigned the following compute nodes to this run:
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compute-1-6
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Available scratch disk space (Kbyte units) at beginning of the job is
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Filesystem 1K-blocks Used Available Use% Mounted on
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/dev/sda5 261896396 61468 248508288 1% /state/partition1
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GAMESS temporary binary files will be written to /state/partition1/1174827
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GAMESS supplementary output files will be written to /state/partition1/1174827
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Copying input file pyrimidine.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 pyrimidine
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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 16:05:15 2021
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ECHO OF THE FIRST FEW INPUT CARDS -
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INPUT CARD> $CONTRL
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INPUT CARD> EXETYP=RUN COORD=UNIQUE UNITS=ANGS
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INPUT CARD> RUNTYP=ENERGY SCFTYP=RHF CITYP=NONE CCTYP=CR-CC(Q)
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INPUT CARD> MAXIT=100
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INPUT CARD> ISPHER=1
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INPUT CARD> MULT=1
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INPUT CARD> ICHARG=0
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INPUT CARD> MPLEVL=0
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INPUT CARD> MAXIT=200
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INPUT CARD> $END
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INPUT CARD>
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INPUT CARD> $SYSTEM
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INPUT CARD> MEMORY=40000000
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INPUT CARD> PARALL=.FALSE.
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INPUT CARD> $END
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INPUT CARD>
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INPUT CARD> $GUESS
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INPUT CARD> GUESS=HUCKEL
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INPUT CARD> $END
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INPUT CARD>
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INPUT CARD> $SCF
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INPUT CARD> SOSCF=.T.
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INPUT CARD> DIIS=.F.
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INPUT CARD> NOCONV=.F.
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INPUT CARD> SHIFT=.T.
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INPUT CARD> DAMP=.T.
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INPUT CARD> RSTRCT=.F.
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INPUT CARD> $END
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INPUT CARD>
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INPUT CARD> $BASIS
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INPUT CARD> GBASIS=CCD
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INPUT CARD> $END
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INPUT CARD>
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INPUT CARD> $DATA
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INPUT CARD>title
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INPUT CARD>C1 0
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INPUT CARD>C 6.0 0.00000000 0.00000000 1.27806007
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INPUT CARD>C 6.0 0.00000000 0.00000000 -1.37803506
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INPUT CARD>C 6.0 0.00000000 1.18150751 -0.65019687
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INPUT CARD>C 6.0 0.00000000 -1.18150751 -0.65019687
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INPUT CARD>N 7.0 0.00000000 1.19707397 0.68591814
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INPUT CARD>N 7.0 0.00000000 -1.19707397 0.68591814
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INPUT CARD>H 1.0 0.00000000 0.00000000 2.35896752
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INPUT CARD>H 1.0 0.00000000 0.00000000 -2.45602226
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INPUT CARD>H 1.0 0.00000000 2.14395798 -1.14488415
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INPUT CARD>H 1.0 0.00000000 -2.14395798 -1.14488415
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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 0.0000000000 2.4151833281
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C 6.0 0.0000000000 0.0000000000 -2.6041086649
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C 6.0 0.0000000000 2.2327254463 -1.2286939224
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C 6.0 0.0000000000 -2.2327254463 -1.2286939224
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N 7.0 0.0000000000 2.2621417903 1.2961973346
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N 7.0 0.0000000000 -2.2621417903 1.2961973346
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H 1.0 0.0000000000 0.0000000000 4.4578022267
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H 1.0 0.0000000000 0.0000000000 -4.6412090911
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H 1.0 0.0000000000 4.0514931114 -2.1635173312
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H 1.0 0.0000000000 -4.0514931114 -2.1635173312
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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 2.6560951 * 2.2614453 * 2.2614453 * 1.3355217 *
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2 C 2.6560951 * 0.0000000 1.3876990 * 1.3876990 * 2.3859776 *
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3 C 2.2614453 * 1.3876990 * 0.0000000 2.3630150 * 1.3362057 *
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4 C 2.2614453 * 1.3876990 * 2.3630150 * 0.0000000 2.7281593 *
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5 N 1.3355217 * 2.3859776 * 1.3362057 * 2.7281593 * 0.0000000
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6 N 1.3355217 * 2.3859776 * 2.7281593 * 1.3362057 * 2.3941479 *
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7 H 1.0809075 * 3.7370026 3.2328053 3.2328053 2.0572021 *
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8 H 3.7340823 1.0779872 * 2.1580003 * 2.1580003 * 3.3622575
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9 H 3.2353075 2.1565981 * 1.0821397 * 3.3620583 2.0611711 *
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10 H 3.2353075 2.1565981 * 3.3620583 1.0821397 * 3.8097679
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6 N 7 H 8 H 9 H 10 H
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1 C 1.3355217 * 1.0809075 * 3.7340823 3.2353075 3.2353075
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2 C 2.3859776 * 3.7370026 1.0779872 * 2.1565981 * 2.1565981 *
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3 C 2.7281593 * 3.2328053 2.1580003 * 1.0821397 * 3.3620583
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4 C 1.3362057 * 3.2328053 2.1580003 * 3.3620583 1.0821397 *
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5 N 2.3941479 * 2.0572021 * 3.3622575 2.0611711 * 3.8097679
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6 N 0.0000000 2.0572021 * 3.3622575 3.8097679 2.0611711 *
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7 H 2.0572021 * 0.0000000 4.8149898 4.1077405 4.1077405
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8 H 3.3622575 4.8149898 0.0000000 2.5130935 * 2.5130935 *
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9 H 3.8097679 4.1077405 2.5130935 * 0.0000000 4.2879160
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10 H 2.0611711 * 4.1077405 2.5130935 * 4.2879160 0.0000000
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* ... LESS THAN 3.000
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ATOMIC BASIS SET
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----------------
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THE CONTRACTED PRIMITIVE FUNCTIONS HAVE BEEN UNNORMALIZED
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THE CONTRACTED BASIS FUNCTIONS ARE NOW NORMALIZED TO UNITY
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SHELL TYPE PRIMITIVE EXPONENT CONTRACTION COEFFICIENT(S)
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C
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1 S 1 6665.0000000 0.000691583963
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1 S 2 1000.0000000 0.005325796153
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1 S 3 228.0000000 0.027060721042
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1 S 4 64.7100000 0.101656846141
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1 S 5 21.0600000 0.274574823617
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1 S 6 7.4950000 0.448294318924
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1 S 7 2.7970000 0.284902610715
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1 S 8 0.5215000 0.015194859206
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2 S 9 6665.0000000 -0.000293269653
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2 S 10 1000.0000000 -0.002318035474
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2 S 11 228.0000000 -0.011499786039
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2 S 12 64.7100000 -0.046826727010
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2 S 13 21.0600000 -0.128466168750
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2 S 14 7.4950000 -0.301266272463
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2 S 15 2.7970000 -0.255630702330
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2 S 16 0.5215000 1.093793361012
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3 S 17 0.1596000 1.000000000000
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4 P 18 9.4390000 0.056979251590
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4 P 19 2.0020000 0.313207211501
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4 P 20 0.5456000 0.760376741738
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5 P 21 0.1517000 1.000000000000
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6 D 22 0.5500000 1.000000000000
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C
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7 S 23 6665.0000000 0.000691583963
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7 S 24 1000.0000000 0.005325796153
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7 S 25 228.0000000 0.027060721042
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7 S 26 64.7100000 0.101656846141
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7 S 27 21.0600000 0.274574823617
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7 S 28 7.4950000 0.448294318924
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7 S 29 2.7970000 0.284902610715
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7 S 30 0.5215000 0.015194859206
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8 S 31 6665.0000000 -0.000293269653
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8 S 32 1000.0000000 -0.002318035474
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8 S 33 228.0000000 -0.011499786039
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8 S 34 64.7100000 -0.046826727010
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8 S 35 21.0600000 -0.128466168750
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8 S 36 7.4950000 -0.301266272463
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8 S 37 2.7970000 -0.255630702330
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8 S 38 0.5215000 1.093793361012
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9 S 39 0.1596000 1.000000000000
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10 P 40 9.4390000 0.056979251590
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10 P 41 2.0020000 0.313207211501
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10 P 42 0.5456000 0.760376741738
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11 P 43 0.1517000 1.000000000000
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12 D 44 0.5500000 1.000000000000
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C
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13 S 45 6665.0000000 0.000691583963
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13 S 46 1000.0000000 0.005325796153
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13 S 47 228.0000000 0.027060721042
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13 S 48 64.7100000 0.101656846141
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13 S 49 21.0600000 0.274574823617
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13 S 50 7.4950000 0.448294318924
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13 S 51 2.7970000 0.284902610715
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13 S 52 0.5215000 0.015194859206
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14 S 53 6665.0000000 -0.000293269653
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14 S 54 1000.0000000 -0.002318035474
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14 S 55 228.0000000 -0.011499786039
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|
14 S 56 64.7100000 -0.046826727010
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14 S 57 21.0600000 -0.128466168750
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14 S 58 7.4950000 -0.301266272463
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14 S 59 2.7970000 -0.255630702330
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14 S 60 0.5215000 1.093793361012
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15 S 61 0.1596000 1.000000000000
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16 P 62 9.4390000 0.056979251590
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16 P 63 2.0020000 0.313207211501
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16 P 64 0.5456000 0.760376741738
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17 P 65 0.1517000 1.000000000000
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18 D 66 0.5500000 1.000000000000
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C
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19 S 67 6665.0000000 0.000691583963
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19 S 68 1000.0000000 0.005325796153
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19 S 69 228.0000000 0.027060721042
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|
19 S 70 64.7100000 0.101656846141
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|
19 S 71 21.0600000 0.274574823617
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19 S 72 7.4950000 0.448294318924
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19 S 73 2.7970000 0.284902610715
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19 S 74 0.5215000 0.015194859206
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20 S 75 6665.0000000 -0.000293269653
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|
20 S 76 1000.0000000 -0.002318035474
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|
20 S 77 228.0000000 -0.011499786039
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|
20 S 78 64.7100000 -0.046826727010
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|
20 S 79 21.0600000 -0.128466168750
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20 S 80 7.4950000 -0.301266272463
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20 S 81 2.7970000 -0.255630702330
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20 S 82 0.5215000 1.093793361012
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21 S 83 0.1596000 1.000000000000
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22 P 84 9.4390000 0.056979251590
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22 P 85 2.0020000 0.313207211501
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22 P 86 0.5456000 0.760376741738
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23 P 87 0.1517000 1.000000000000
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24 D 88 0.5500000 1.000000000000
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N
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25 S 89 9046.0000000 0.000699617413
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25 S 90 1357.0000000 0.005386054630
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25 S 91 309.3000000 0.027391021189
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25 S 92 87.7300000 0.103150591982
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25 S 93 28.5600000 0.278570663317
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25 S 94 10.2100000 0.448294849454
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25 S 95 3.8380000 0.278085928395
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25 S 96 0.7466000 0.015431561233
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26 S 97 9046.0000000 -0.000304990096
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26 S 98 1357.0000000 -0.002408026379
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26 S 99 309.3000000 -0.011944448725
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26 S 100 87.7300000 -0.048925992909
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26 S 101 28.5600000 -0.134472724725
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26 S 102 10.2100000 -0.315112577700
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26 S 103 3.8380000 -0.242857832550
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26 S 104 0.7466000 1.094382206854
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27 S 105 0.2248000 1.000000000000
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28 P 106 13.5500000 0.058905676772
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28 P 107 2.9170000 0.320461106714
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28 P 108 0.7973000 0.753042061792
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29 P 109 0.2185000 1.000000000000
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30 D 110 0.8170000 1.000000000000
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N
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31 S 111 9046.0000000 0.000699617413
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31 S 112 1357.0000000 0.005386054630
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31 S 113 309.3000000 0.027391021189
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31 S 114 87.7300000 0.103150591982
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31 S 115 28.5600000 0.278570663317
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31 S 116 10.2100000 0.448294849454
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31 S 117 3.8380000 0.278085928395
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31 S 118 0.7466000 0.015431561233
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32 S 119 9046.0000000 -0.000304990096
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32 S 120 1357.0000000 -0.002408026379
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32 S 121 309.3000000 -0.011944448725
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32 S 122 87.7300000 -0.048925992909
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32 S 123 28.5600000 -0.134472724725
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32 S 124 10.2100000 -0.315112577700
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32 S 125 3.8380000 -0.242857832550
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32 S 126 0.7466000 1.094382206854
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33 S 127 0.2248000 1.000000000000
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34 P 128 13.5500000 0.058905676772
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34 P 129 2.9170000 0.320461106714
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34 P 130 0.7973000 0.753042061792
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35 P 131 0.2185000 1.000000000000
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36 D 132 0.8170000 1.000000000000
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H
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37 S 133 13.0100000 0.033498726390
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37 S 134 1.9620000 0.234800801174
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37 S 135 0.4446000 0.813682957883
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38 S 136 0.1220000 1.000000000000
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39 P 137 0.7270000 1.000000000000
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H
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40 S 138 13.0100000 0.033498726390
|
|
40 S 139 1.9620000 0.234800801174
|
|
40 S 140 0.4446000 0.813682957883
|
|
|
|
41 S 141 0.1220000 1.000000000000
|
|
|
|
42 P 142 0.7270000 1.000000000000
|
|
|
|
H
|
|
|
|
43 S 143 13.0100000 0.033498726390
|
|
43 S 144 1.9620000 0.234800801174
|
|
43 S 145 0.4446000 0.813682957883
|
|
|
|
44 S 146 0.1220000 1.000000000000
|
|
|
|
45 P 147 0.7270000 1.000000000000
|
|
|
|
H
|
|
|
|
46 S 148 13.0100000 0.033498726390
|
|
46 S 149 1.9620000 0.234800801174
|
|
46 S 150 0.4446000 0.813682957883
|
|
|
|
47 S 151 0.1220000 1.000000000000
|
|
|
|
48 P 152 0.7270000 1.000000000000
|
|
|
|
TOTAL NUMBER OF BASIS SET SHELLS = 48
|
|
NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 110
|
|
NOTE: THIS RUN WILL RESTRICT THE MO VARIATION SPACE TO SPHERICAL HARMONICS.
|
|
THE NUMBER OF ORBITALS KEPT IN THE VARIATIONAL SPACE WILL BE PRINTED LATER.
|
|
NUMBER OF ELECTRONS = 42
|
|
CHARGE OF MOLECULE = 0
|
|
SPIN MULTIPLICITY = 1
|
|
NUMBER OF OCCUPIED ORBITALS (ALPHA) = 21
|
|
NUMBER OF OCCUPIED ORBITALS (BETA ) = 21
|
|
TOTAL NUMBER OF ATOMS = 10
|
|
THE NUCLEAR REPULSION ENERGY IS 209.2515554716
|
|
|
|
$CONTRL OPTIONS
|
|
---------------
|
|
SCFTYP=RHF RUNTYP=ENERGY EXETYP=RUN
|
|
MPLEVL= 0 CITYP =NONE CCTYP =CR-CC(Q) VBTYP =NONE
|
|
DFTTYP=NONE TDDFT =NONE
|
|
MULT = 1 ICHARG= 0 NZVAR = 0 COORD =UNIQUE
|
|
PP =NONE RELWFN=NONE LOCAL =NONE NUMGRD= F
|
|
ISPHER= 1 NOSYM = 0 MAXIT = 200 UNITS =ANGS
|
|
PLTORB= F MOLPLT= F AIMPAC= F FRIEND=
|
|
NPRINT= 7 IREST = 0 GEOM =INPUT
|
|
NORMF = 0 NORMP = 0 ITOL = 20 ICUT = 9
|
|
INTTYP=BEST GRDTYP=BEST QMTTOL= 1.0E-06
|
|
|
|
$SYSTEM OPTIONS
|
|
---------------
|
|
REPLICATED MEMORY= 40000000 WORDS (ON EVERY NODE).
|
|
DISTRIBUTED MEMDDI= 0 MILLION WORDS IN AGGREGATE,
|
|
MEMDDI DISTRIBUTED OVER 1 PROCESSORS IS 0 WORDS/PROCESSOR.
|
|
TOTAL MEMORY REQUESTED ON EACH PROCESSOR= 40000000 WORDS.
|
|
TIMLIM= 525600.00 MINUTES, OR 365.0 DAYS.
|
|
PARALL= F BALTYP= DLB KDIAG= 0 COREFL= F
|
|
MXSEQ2= 300 MXSEQ3= 150 mem10= 0
|
|
|
|
----------------
|
|
PROPERTIES INPUT
|
|
----------------
|
|
|
|
MOMENTS FIELD POTENTIAL DENSITY
|
|
IEMOM = 1 IEFLD = 0 IEPOT = 0 IEDEN = 0
|
|
WHERE =COMASS WHERE =NUCLEI WHERE =NUCLEI WHERE =NUCLEI
|
|
OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH
|
|
IEMINT= 0 IEFINT= 0 IEDINT= 0
|
|
MORB = 0
|
|
EXTRAPOLATION IN EFFECT
|
|
DAMPING IN EFFECT
|
|
LEVEL SHIFTING IN EFFECT
|
|
SOSCF IN EFFECT
|
|
ORBITAL PRINTING OPTION: NPREO= 1 110 2 1
|
|
|
|
-------------------------------
|
|
INTEGRAL TRANSFORMATION OPTIONS
|
|
-------------------------------
|
|
NWORD = 0
|
|
CUTOFF = 1.0E-09 MPTRAN = 0
|
|
DIRTRF = F AOINTS =DUP
|
|
|
|
----------------------
|
|
INTEGRAL INPUT OPTIONS
|
|
----------------------
|
|
NOPK = 1 NORDER= 0 SCHWRZ= T
|
|
|
|
------------------------------------------
|
|
THE POINT GROUP IS C1 , NAXIS= 0, ORDER= 1
|
|
------------------------------------------
|
|
|
|
-- VARIATIONAL SPACE WILL BE RESTRICTED TO PURE SPHERICAL HARMONICS ONLY --
|
|
AFTER EXCLUDING CONTAMINANT COMBINATIONS FROM THE CARTESIAN GAUSSIAN BASIS
|
|
SET, THE NUMBER OF SPHERICAL HARMONICS KEPT IN THE VARIATION SPACE IS 104
|
|
|
|
DIMENSIONS OF THE SYMMETRY SUBSPACES ARE
|
|
A = 104
|
|
|
|
..... DONE SETTING UP THE RUN .....
|
|
STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.0 ( 0.0 MIN)
|
|
TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 20.00%
|
|
|
|
********************
|
|
1 ELECTRON INTEGRALS
|
|
********************
|
|
...... END OF ONE-ELECTRON INTEGRALS ......
|
|
STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.0 ( 0.0 MIN)
|
|
TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 22.22%
|
|
|
|
-------------
|
|
GUESS OPTIONS
|
|
-------------
|
|
GUESS =HUCKEL NORB = 0 NORDER= 0
|
|
MIX = F PRTMO = F PUNMO = F
|
|
TOLZ = 1.0E-08 TOLE = 1.0E-05
|
|
SYMDEN= F PURIFY= F
|
|
|
|
INITIAL GUESS ORBITALS GENERATED BY HUCKEL ROUTINE.
|
|
HUCKEL GUESS REQUIRES 100016 WORDS.
|
|
|
|
STATISTICS FOR GENERATION OF SYMMETRY ORBITAL -Q- MATRIX
|
|
NUMBER OF CARTESIAN ATOMIC ORBITALS= 110
|
|
NUMBER OF SPHERICAL CONTAMINANTS DROPPED= 6
|
|
NUMBER OF LINEARLY DEPENDENT MOS DROPPED= 0
|
|
TOTAL NUMBER OF MOS IN VARIATION SPACE= 104
|
|
|
|
SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BOTH SET(S).
|
|
21 ORBITALS ARE OCCUPIED ( 6 CORE ORBITALS).
|
|
7=A 8=A 9=A 10=A 11=A 12=A 13=A
|
|
14=A 15=A 16=A 17=A 18=A 19=A 20=A
|
|
21=A 22=A 23=A 24=A 25=A 26=A 27=A
|
|
28=A 29=A 30=A 31=A
|
|
...... END OF INITIAL ORBITAL SELECTION ......
|
|
STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.0 ( 0.0 MIN)
|
|
TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 27.27%
|
|
|
|
----------------------
|
|
AO INTEGRAL TECHNOLOGY
|
|
----------------------
|
|
S,P,L SHELL ROTATED AXIS INTEGRALS, REPROGRAMMED BY
|
|
KAZUYA ISHIMURA (IMS) AND JOSE SIERRA (SYNSTAR).
|
|
S,P,D,L SHELL ROTATED AXIS INTEGRALS PROGRAMMED BY
|
|
KAZUYA ISHIMURA (INSTITUTE FOR MOLECULAR SCIENCE).
|
|
S,P,D,F,G SHELL TO TOTAL QUARTET ANGULAR MOMENTUM SUM 5,
|
|
ERIC PROGRAM BY GRAHAM FLETCHER (ELORET AND NASA ADVANCED
|
|
SUPERCOMPUTING DIVISION, AMES RESEARCH CENTER).
|
|
S,P,D,F,G,L SHELL GENERAL RYS QUADRATURE PROGRAMMED BY
|
|
MICHEL DUPUIS (PACIFIC NORTHWEST NATIONAL LABORATORY).
|
|
|
|
--------------------
|
|
2 ELECTRON INTEGRALS
|
|
--------------------
|
|
|
|
THE -PK- OPTION IS OFF, THE INTEGRALS ARE NOT IN SUPERMATRIX FORM.
|
|
STORING 15000 INTEGRALS/RECORD ON DISK, USING 12 BYTES/INTEGRAL.
|
|
TWO ELECTRON INTEGRAL EVALUATION REQUIRES 91572 WORDS OF MEMORY.
|
|
SCHWARZ INEQUALITY OVERHEAD: 6105 INTEGRALS, T= 0.01
|
|
II,JST,KST,LST = 1 1 1 1 NREC = 1 INTLOC = 1
|
|
II,JST,KST,LST = 2 1 1 1 NREC = 1 INTLOC = 2
|
|
II,JST,KST,LST = 3 1 1 1 NREC = 1 INTLOC = 7
|
|
II,JST,KST,LST = 4 1 1 1 NREC = 1 INTLOC = 22
|
|
II,JST,KST,LST = 5 1 1 1 NREC = 1 INTLOC = 67
|
|
II,JST,KST,LST = 6 1 1 1 NREC = 1 INTLOC = 214
|
|
II,JST,KST,LST = 7 1 1 1 NREC = 1 INTLOC = 1189
|
|
II,JST,KST,LST = 8 1 1 1 NREC = 1 INTLOC = 1843
|
|
II,JST,KST,LST = 9 1 1 1 NREC = 1 INTLOC = 2681
|
|
II,JST,KST,LST = 10 1 1 1 NREC = 1 INTLOC = 3724
|
|
II,JST,KST,LST = 11 1 1 1 NREC = 1 INTLOC = 7078
|
|
II,JST,KST,LST = 12 1 1 1 NREC = 1 INTLOC =12071
|
|
II,JST,KST,LST = 13 1 1 1 NREC = 2 INTLOC =13585
|
|
II,JST,KST,LST = 14 1 1 1 NREC = 3 INTLOC = 6878
|
|
II,JST,KST,LST = 15 1 1 1 NREC = 4 INTLOC = 1170
|
|
II,JST,KST,LST = 16 1 1 1 NREC = 4 INTLOC =11467
|
|
II,JST,KST,LST = 17 1 1 1 NREC = 7 INTLOC = 247
|
|
II,JST,KST,LST = 18 1 1 1 NREC = 9 INTLOC =13105
|
|
II,JST,KST,LST = 19 1 1 1 NREC = 17 INTLOC =11333
|
|
II,JST,KST,LST = 20 1 1 1 NREC = 19 INTLOC = 7505
|
|
II,JST,KST,LST = 21 1 1 1 NREC = 21 INTLOC = 5932
|
|
II,JST,KST,LST = 22 1 1 1 NREC = 23 INTLOC = 6403
|
|
II,JST,KST,LST = 23 1 1 1 NREC = 29 INTLOC =10739
|
|
II,JST,KST,LST = 24 1 1 1 NREC = 37 INTLOC = 2128
|
|
II,JST,KST,LST = 25 1 1 1 NREC = 55 INTLOC =11328
|
|
II,JST,KST,LST = 26 1 1 1 NREC = 59 INTLOC =13040
|
|
II,JST,KST,LST = 27 1 1 1 NREC = 64 INTLOC = 4425
|
|
II,JST,KST,LST = 28 1 1 1 NREC = 68 INTLOC =14650
|
|
II,JST,KST,LST = 29 1 1 1 NREC = 83 INTLOC = 3737
|
|
II,JST,KST,LST = 30 1 1 1 NREC = 99 INTLOC = 8960
|
|
II,JST,KST,LST = 31 1 1 1 NREC = 139 INTLOC = 60
|
|
II,JST,KST,LST = 32 1 1 1 NREC = 146 INTLOC =11311
|
|
II,JST,KST,LST = 33 1 1 1 NREC = 155 INTLOC = 2012
|
|
II,JST,KST,LST = 34 1 1 1 NREC = 163 INTLOC =13935
|
|
II,JST,KST,LST = 35 1 1 1 NREC = 190 INTLOC = 1916
|
|
II,JST,KST,LST = 36 1 1 1 NREC = 219 INTLOC = 7433
|
|
II,JST,KST,LST = 37 1 1 1 NREC = 287 INTLOC = 8148
|
|
II,JST,KST,LST = 38 1 1 1 NREC = 300 INTLOC =12536
|
|
II,JST,KST,LST = 39 1 1 1 NREC = 314 INTLOC =14572
|
|
II,JST,KST,LST = 40 1 1 1 NREC = 353 INTLOC = 9403
|
|
II,JST,KST,LST = 41 1 1 1 NREC = 368 INTLOC = 2175
|
|
II,JST,KST,LST = 42 1 1 1 NREC = 384 INTLOC = 8502
|
|
II,JST,KST,LST = 43 1 1 1 NREC = 424 INTLOC = 4010
|
|
II,JST,KST,LST = 44 1 1 1 NREC = 441 INTLOC =11268
|
|
II,JST,KST,LST = 45 1 1 1 NREC = 461 INTLOC = 3828
|
|
II,JST,KST,LST = 46 1 1 1 NREC = 509 INTLOC = 8769
|
|
II,JST,KST,LST = 47 1 1 1 NREC = 529 INTLOC = 1783
|
|
II,JST,KST,LST = 48 1 1 1 NREC = 551 INTLOC = 7513
|
|
SCHWARZ INEQUALITY TEST SKIPPED 26166 INTEGRAL BLOCKS.
|
|
TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9053241
|
|
604 INTEGRAL RECORDS WERE STORED ON DISK FILE 8.
|
|
...... END OF TWO-ELECTRON INTEGRALS .....
|
|
STEP CPU TIME = 2.46 TOTAL CPU TIME = 2.5 ( 0.0 MIN)
|
|
TOTAL WALL CLOCK TIME= 2.6 SECONDS, CPU UTILIZATION IS 96.14%
|
|
|
|
--------------------------
|
|
RHF SCF CALCULATION
|
|
--------------------------
|
|
|
|
NUCLEAR ENERGY = 209.2515554716
|
|
MAXIT = 200 NPUNCH= 2
|
|
EXTRAP=T DAMP=T SHIFT=T RSTRCT=F DIIS=F DEM=F SOSCF=T
|
|
DENSITY MATRIX CONV= 1.00E-06
|
|
SOSCF WILL OPTIMIZE 1743 ORBITAL ROTATIONS, SOGTOL= 0.250
|
|
MEMORY REQUIRED FOR RHF ITERS= 123212 WORDS.
|
|
|
|
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING
|
|
1 0 0 -261.9363463671 -261.9363463671 0.200742667 0.000000000 0.000000000 1.000000000
|
|
---------------START SECOND ORDER SCF---------------
|
|
2 1 0 -262.6466816178 -0.7103352508 0.093376901 0.062757098 0.000000000 0.000000000
|
|
3 2 0 -262.6991454953 -0.0524638775 0.035014629 0.026589071 0.000000000 0.000000000
|
|
4 3 0 -262.7130499476 -0.0139044523 0.008511225 0.004219334 0.000000000 0.000000000
|
|
5 4 0 -262.7135221589 -0.0004722113 0.004741997 0.003082983 0.000000000 0.000000000
|
|
6 5 0 -262.7136342830 -0.0001121241 0.001407857 0.000809068 0.000000000 0.000000000
|
|
7 6 0 -262.7136471044 -0.0000128214 0.001380531 0.000417081 0.000000000 0.000000000
|
|
8 7 0 -262.7136521317 -0.0000050273 0.000320160 0.000153639 0.000000000 0.000000000
|
|
9 8 0 -262.7136527527 -0.0000006210 0.000106498 0.000034999 0.000000000 0.000000000
|
|
10 9 0 -262.7136527984 -0.0000000457 0.000023610 0.000009062 0.000000000 0.000000000
|
|
11 10 0 -262.7136528012 -0.0000000028 0.000006437 0.000003881 0.000000000 0.000000000
|
|
12 11 0 -262.7136528014 -0.0000000003 0.000001650 0.000000461 0.000000000 0.000000000
|
|
13 12 0 -262.7136528014 -0.0000000000 0.000000354 0.000000103 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= 1.6 SECONDS ( 0.1 SEC/ITER)
|
|
TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER)
|
|
|
|
FINAL RHF ENERGY IS -262.7136528014 AFTER 13 ITERATIONS
|
|
|
|
------------
|
|
EIGENVECTORS
|
|
------------
|
|
|
|
1 2 3 4 5
|
|
-15.5760 -15.5760 -11.3169 -11.3023 -11.3023
|
|
A A A A A
|
|
1 C 1 S 0.000000 0.000299 1.001923 0.000418 0.000000
|
|
2 C 1 S 0.000000 0.000323 0.003922 0.000037 0.000000
|
|
3 C 1 S 0.000000 0.003421 -0.002683 0.001935 0.000000
|
|
4 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
5 C 1 Y -0.000034 0.000000 0.000000 0.000000 0.000021
|
|
6 C 1 Z 0.000000 -0.000003 -0.000547 -0.000084 0.000000
|
|
7 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
8 C 1 Y 0.001473 0.000000 0.000000 0.000000 -0.001016
|
|
9 C 1 Z 0.000000 -0.001981 -0.000766 -0.002514 0.000000
|
|
10 C 1 XX 0.000000 0.000289 -0.000906 -0.000211 0.000000
|
|
11 C 1 YY 0.000000 -0.000724 0.000692 0.000112 0.000000
|
|
12 C 1 ZZ 0.000000 0.000435 0.000214 0.000099 0.000000
|
|
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 0.000586 0.000000 0.000000 0.000000 -0.000191
|
|
16 C 2 S 0.000000 0.000079 0.000124 0.017140 0.000000
|
|
17 C 2 S 0.000000 0.000117 0.000487 -0.000145 0.000000
|
|
18 C 2 S 0.000000 -0.003411 -0.006645 0.000311 0.000000
|
|
19 C 2 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
20 C 2 Y -0.000170 0.000000 0.000000 0.000000 -0.000176
|
|
21 C 2 Z 0.000000 -0.000107 -0.000005 0.000011 0.000000
|
|
22 C 2 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
23 C 2 Y 0.001156 0.000000 0.000000 0.000000 0.003539
|
|
24 C 2 Z 0.000000 -0.002736 -0.003805 -0.001095 0.000000
|
|
25 C 2 XX 0.000000 -0.000042 0.000171 0.000578 0.000000
|
|
26 C 2 YY 0.000000 0.000219 -0.000151 -0.000245 0.000000
|
|
27 C 2 ZZ 0.000000 -0.000177 -0.000020 -0.000332 0.000000
|
|
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 -0.000210 0.000000 0.000000 0.000000 -0.000062
|
|
31 C 3 S 0.000116 0.000082 -0.000378 0.708387 0.708552
|
|
32 C 3 S 0.000104 0.000044 -0.000075 0.002884 0.002941
|
|
33 C 3 S 0.000972 0.004021 0.004452 -0.002328 -0.005381
|
|
34 C 3 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
35 C 3 Y -0.000011 0.000029 -0.000041 -0.000030 0.000082
|
|
36 C 3 Z -0.000057 -0.000010 0.000123 0.000354 0.000351
|
|
37 C 3 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
38 C 3 Y -0.000567 -0.001599 -0.003196 -0.000217 0.001381
|
|
39 C 3 Z 0.001719 0.001375 0.000834 0.000999 0.002400
|
|
40 C 3 XX 0.000139 0.000080 -0.000207 -0.000677 -0.000502
|
|
41 C 3 YY 0.000287 0.000395 -0.000006 0.000354 0.000150
|
|
42 C 3 ZZ -0.000426 -0.000475 0.000213 0.000323 0.000352
|
|
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 -0.000031 -0.000149 -0.000051 0.000001 -0.000001
|
|
46 C 4 S -0.000116 0.000082 -0.000378 0.708387 -0.708552
|
|
47 C 4 S -0.000104 0.000044 -0.000075 0.002884 -0.002941
|
|
48 C 4 S -0.000972 0.004021 0.004452 -0.002328 0.005381
|
|
49 C 4 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
50 C 4 Y -0.000011 -0.000029 0.000041 0.000030 0.000082
|
|
51 C 4 Z 0.000057 -0.000010 0.000123 0.000354 -0.000351
|
|
52 C 4 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
53 C 4 Y -0.000567 0.001599 0.003196 0.000217 0.001381
|
|
54 C 4 Z -0.001719 0.001375 0.000834 0.000999 -0.002400
|
|
55 C 4 XX -0.000139 0.000080 -0.000207 -0.000677 0.000502
|
|
56 C 4 YY -0.000287 0.000395 -0.000006 0.000354 -0.000150
|
|
57 C 4 ZZ 0.000426 -0.000475 0.000213 0.000323 -0.000352
|
|
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 -0.000031 0.000149 0.000051 -0.000001 -0.000001
|
|
61 N 5 S 0.708401 0.708491 0.000075 0.000130 -0.000053
|
|
62 N 5 S 0.002200 0.002343 0.000667 0.000601 0.000288
|
|
63 N 5 S -0.006042 -0.007230 -0.003287 -0.003040 -0.001028
|
|
64 N 5 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
65 N 5 Y -0.001369 -0.001264 -0.000126 0.000027 0.000057
|
|
66 N 5 Z -0.000821 -0.000844 0.000046 -0.000098 -0.000133
|
|
67 N 5 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
68 N 5 Y 0.001313 0.001964 0.001862 0.000823 -0.000446
|
|
69 N 5 Z 0.000744 0.001583 0.000454 0.001187 0.001497
|
|
70 N 5 XX -0.000185 -0.000243 0.000365 0.000262 0.000241
|
|
71 N 5 YY 0.000143 -0.000008 -0.000168 -0.000061 -0.000020
|
|
72 N 5 ZZ 0.000042 0.000251 -0.000197 -0.000201 -0.000221
|
|
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
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75 N 5 YZ -0.000026 -0.000187 0.000122 0.000047 0.000024
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76 N 6 S -0.708401 0.708491 0.000075 0.000130 0.000053
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77 N 6 S -0.002200 0.002343 0.000667 0.000601 -0.000288
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78 N 6 S 0.006042 -0.007230 -0.003287 -0.003040 0.001028
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79 N 6 X 0.000000 0.000000 0.000000 0.000000 0.000000
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80 N 6 Y -0.001369 0.001264 0.000126 -0.000027 0.000057
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81 N 6 Z 0.000821 -0.000844 0.000046 -0.000098 0.000133
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82 N 6 X 0.000000 0.000000 0.000000 0.000000 0.000000
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83 N 6 Y 0.001313 -0.001964 -0.001862 -0.000823 -0.000446
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84 N 6 Z -0.000744 0.001583 0.000454 0.001187 -0.001497
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85 N 6 XX 0.000185 -0.000243 0.000365 0.000262 -0.000241
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86 N 6 YY -0.000143 -0.000008 -0.000168 -0.000061 0.000020
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87 N 6 ZZ -0.000042 0.000251 -0.000197 -0.000201 0.000221
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88 N 6 XY 0.000000 0.000000 0.000000 0.000000 0.000000
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89 N 6 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
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90 N 6 YZ -0.000026 0.000187 -0.000122 -0.000047 0.000024
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91 H 7 S 0.000000 -0.000237 -0.000358 0.000241 0.000000
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92 H 7 S 0.000000 0.000399 0.001188 0.000785 0.000000
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93 H 7 X 0.000000 0.000000 0.000000 0.000000 0.000000
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94 H 7 Y -0.000272 0.000000 0.000000 0.000000 0.000055
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95 H 7 Z 0.000000 0.000178 0.000398 0.000085 0.000000
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96 H 8 S 0.000000 -0.000107 -0.000096 0.000041 0.000000
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97 H 8 S 0.000000 -0.000779 -0.001047 -0.000214 0.000000
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98 H 8 X 0.000000 0.000000 0.000000 0.000000 0.000000
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99 H 8 Y -0.000117 0.000000 0.000000 0.000000 -0.000061
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100 H 8 Z 0.000000 0.000084 0.000065 0.000266 0.000000
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101 H 9 S 0.000017 -0.000181 0.000160 -0.000357 -0.000178
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102 H 9 S 0.000389 0.000401 0.000855 0.000944 0.000755
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103 H 9 X 0.000000 0.000000 0.000000 0.000000 0.000000
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104 H 9 Y -0.000024 0.000082 0.000117 0.000313 0.000217
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105 H 9 Z -0.000175 -0.000167 0.000012 -0.000268 -0.000290
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106 H 10 S -0.000017 -0.000181 0.000160 -0.000357 0.000178
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107 H 10 S -0.000389 0.000401 0.000855 0.000944 -0.000755
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108 H 10 X 0.000000 0.000000 0.000000 0.000000 0.000000
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109 H 10 Y -0.000024 -0.000082 -0.000117 -0.000313 0.000217
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110 H 10 Z 0.000175 -0.000167 0.000012 -0.000268 0.000290
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|
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6 7 8 9 10
|
|
-11.2527 -1.3130 -1.1958 -1.0756 -0.8945
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A A A A A
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1 C 1 S 0.000175 -0.012994 0.000000 0.009186 0.000000
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2 C 1 S 0.000040 0.209550 0.000000 -0.187488 0.000000
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3 C 1 S 0.000638 0.062045 0.000000 -0.115902 0.000000
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4 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
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5 C 1 Y 0.000000 0.000000 0.172475 0.000000 -0.225464
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6 C 1 Z 0.000002 -0.087824 0.000000 0.020208 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 0.000000 0.000000 0.016708 0.000000 -0.022076
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9 C 1 Z -0.000417 -0.002813 0.000000 0.039140 0.000000
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10 C 1 XX -0.000098 -0.013691 0.000000 0.009226 0.000000
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11 C 1 YY 0.000028 0.016804 0.000000 -0.016315 0.000000
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12 C 1 ZZ 0.000071 -0.003113 0.000000 0.007089 0.000000
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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 0.000000 0.000000 -0.033008 0.000000 0.020869
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16 C 2 S 1.002124 -0.007300 0.000000 -0.022155 0.000000
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17 C 2 S 0.004792 0.084726 0.000000 0.285857 0.000000
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18 C 2 S -0.010642 0.087120 0.000000 0.162307 0.000000
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19 C 2 X 0.000000 0.000000 0.000000 0.000000 0.000000
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20 C 2 Y 0.000000 0.000000 0.056250 0.000000 0.205772
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21 C 2 Z 0.000031 0.045974 0.000000 0.060182 0.000000
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22 C 2 X 0.000000 0.000000 0.000000 0.000000 0.000000
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23 C 2 Y 0.000000 0.000000 -0.002551 0.000000 0.048726
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24 C 2 Z -0.002513 0.043631 0.000000 0.020165 0.000000
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25 C 2 XX -0.000591 -0.006170 0.000000 -0.011559 0.000000
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26 C 2 YY 0.000087 0.004094 0.000000 0.015555 0.000000
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27 C 2 ZZ 0.000504 0.002077 0.000000 -0.003996 0.000000
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28 C 2 XY 0.000000 0.000000 0.000000 0.000000 0.000000
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29 C 2 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
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30 C 2 YZ 0.000000 0.000000 0.014691 0.000000 0.019004
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31 C 3 S -0.012648 -0.008073 -0.011190 -0.009797 -0.009001
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32 C 3 S -0.000354 0.139024 0.158722 0.178301 0.230511
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33 C 3 S 0.003441 0.015841 0.088544 0.113110 0.165317
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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 0.000041 -0.033421 -0.000178 -0.079499 0.015920
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36 C 3 Z 0.000073 0.069294 0.100787 -0.073157 -0.081362
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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 -0.001821 0.014623 -0.017834 -0.035277 -0.019836
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39 C 3 Z -0.000071 -0.005930 0.006675 -0.017807 -0.026607
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40 C 3 XX 0.000327 -0.008098 -0.009472 -0.007727 -0.005720
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41 C 3 YY -0.000291 -0.006374 -0.012475 0.013693 0.004708
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42 C 3 ZZ -0.000036 0.014472 0.021946 -0.005966 0.001012
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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 -0.000035 -0.000934 -0.001660 0.014089 0.008590
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46 C 4 S -0.012648 -0.008073 0.011190 -0.009797 0.009001
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47 C 4 S -0.000354 0.139024 -0.158722 0.178301 -0.230511
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48 C 4 S 0.003441 0.015841 -0.088544 0.113110 -0.165317
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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 -0.000041 0.033421 -0.000178 0.079499 0.015920
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51 C 4 Z 0.000073 0.069294 -0.100787 -0.073157 0.081362
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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 0.001821 -0.014623 -0.017834 0.035277 -0.019836
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54 C 4 Z -0.000071 -0.005930 -0.006675 -0.017807 0.026607
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55 C 4 XX 0.000327 -0.008098 0.009472 -0.007727 0.005720
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56 C 4 YY -0.000291 -0.006374 0.012475 0.013693 -0.004708
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57 C 4 ZZ -0.000036 0.014472 -0.021946 -0.005966 -0.001012
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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 0.000035 0.000934 -0.001660 -0.014089 0.008590
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61 N 5 S 0.000070 -0.012389 -0.011353 0.001955 0.001856
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62 N 5 S 0.000116 0.226862 0.268611 -0.083540 -0.119534
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63 N 5 S -0.000961 0.223157 0.245023 -0.066395 -0.135232
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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 -0.000010 -0.079377 -0.041423 0.056840 0.077030
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66 N 5 Z -0.000002 -0.036755 -0.060092 -0.080242 -0.130845
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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 0.000400 -0.037191 -0.011930 0.020494 0.034118
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69 N 5 Z 0.000168 -0.021895 -0.021691 -0.032483 -0.065470
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70 N 5 XX -0.000042 -0.010352 -0.008820 0.001560 0.000485
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71 N 5 YY 0.000006 0.006688 -0.002274 -0.010741 -0.009590
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72 N 5 ZZ 0.000036 0.003664 0.011094 0.009181 0.009105
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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 0.000036 -0.002113 -0.002130 0.008161 0.008719
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76 N 6 S 0.000070 -0.012389 0.011353 0.001955 -0.001856
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77 N 6 S 0.000116 0.226862 -0.268611 -0.083540 0.119534
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78 N 6 S -0.000961 0.223157 -0.245023 -0.066395 0.135232
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79 N 6 X 0.000000 0.000000 0.000000 0.000000 0.000000
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80 N 6 Y 0.000010 0.079377 -0.041423 -0.056840 0.077030
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81 N 6 Z -0.000002 -0.036755 0.060092 -0.080242 0.130845
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82 N 6 X 0.000000 0.000000 0.000000 0.000000 0.000000
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83 N 6 Y -0.000400 0.037191 -0.011930 -0.020494 0.034118
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84 N 6 Z 0.000168 -0.021895 0.021691 -0.032483 0.065470
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85 N 6 XX -0.000042 -0.010352 0.008820 0.001560 -0.000485
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86 N 6 YY 0.000006 0.006688 0.002274 -0.010741 0.009590
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87 N 6 ZZ 0.000036 0.003664 -0.011094 0.009181 -0.009105
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88 N 6 XY 0.000000 0.000000 0.000000 0.000000 0.000000
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89 N 6 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
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90 N 6 YZ -0.000036 0.002113 -0.002130 -0.008161 0.008719
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91 H 7 S -0.000023 0.043731 0.000000 -0.077025 0.000000
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92 H 7 S 0.000083 -0.000283 0.000000 -0.018223 0.000000
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93 H 7 X 0.000000 0.000000 0.000000 0.000000 0.000000
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94 H 7 Y 0.000000 0.000000 0.005874 0.000000 -0.004077
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95 H 7 Z 0.000042 -0.009213 0.000000 0.010946 0.000000
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96 H 8 S -0.000614 0.016845 0.000000 0.107627 0.000000
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97 H 8 S 0.000619 0.010870 0.000000 0.008428 0.000000
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98 H 8 X 0.000000 0.000000 0.000000 0.000000 0.000000
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99 H 8 Y 0.000000 0.000000 0.003154 0.000000 0.004173
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100 H 8 Z -0.000572 0.002472 0.000000 0.017147 0.000000
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101 H 9 S 0.000151 0.027377 0.046792 0.063995 0.155758
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102 H 9 S 0.000443 -0.005742 0.005834 0.009328 0.025937
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103 H 9 X 0.000000 0.000000 0.000000 0.000000 0.000000
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104 H 9 Y -0.000116 -0.004876 -0.005850 -0.009721 -0.017314
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105 H 9 Z 0.000080 0.004517 0.006636 0.001541 0.006796
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106 H 10 S 0.000151 0.027377 -0.046792 0.063995 -0.155758
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107 H 10 S 0.000443 -0.005742 -0.005834 0.009328 -0.025937
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108 H 10 X 0.000000 0.000000 0.000000 0.000000 0.000000
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109 H 10 Y 0.000116 0.004876 -0.005850 0.009721 -0.017314
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110 H 10 Z 0.000080 0.004517 -0.006636 0.001541 -0.006796
|
|
|
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11 12 13 14 15
|
|
-0.8900 -0.7374 -0.6991 -0.6502 -0.5935
|
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A A A A A
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1 C 1 S -0.006018 -0.003077 0.000000 -0.000547 0.000000
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2 C 1 S 0.239888 0.063940 0.000000 0.079734 0.000000
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3 C 1 S 0.168901 0.079911 0.000000 0.048417 0.000000
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4 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
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5 C 1 Y 0.000000 0.000000 0.270671 0.000000 0.044381
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6 C 1 Z 0.057248 0.223828 0.000000 0.165735 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 0.000000 0.000000 0.044488 0.000000 0.039772
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9 C 1 Z -0.015455 0.065071 0.000000 0.078330 0.000000
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10 C 1 XX -0.007128 0.006447 0.000000 0.002630 0.000000
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11 C 1 YY 0.010785 0.000801 0.000000 -0.020179 0.000000
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12 C 1 ZZ -0.003657 -0.007247 0.000000 0.017549 0.000000
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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 0.000000 0.000000 -0.011163 0.000000 0.014779
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16 C 2 S -0.014340 -0.000249 0.000000 0.006662 0.000000
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17 C 2 S 0.196894 -0.036361 0.000000 -0.077507 0.000000
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18 C 2 S 0.224232 -0.045050 0.000000 -0.086555 0.000000
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19 C 2 X 0.000000 0.000000 0.000000 0.000000 0.000000
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20 C 2 Y 0.000000 0.000000 0.263646 0.000000 -0.231608
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21 C 2 Z -0.029487 -0.147108 0.000000 0.359243 0.000000
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22 C 2 X 0.000000 0.000000 0.000000 0.000000 0.000000
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23 C 2 Y 0.000000 0.000000 0.112257 0.000000 -0.063194
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24 C 2 Z 0.038561 -0.066697 0.000000 0.131727 0.000000
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25 C 2 XX -0.005508 0.001426 0.000000 -0.002210 0.000000
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26 C 2 YY 0.008376 0.006294 0.000000 0.021895 0.000000
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27 C 2 ZZ -0.002867 -0.007720 0.000000 -0.019685 0.000000
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28 C 2 XY 0.000000 0.000000 0.000000 0.000000 0.000000
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29 C 2 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
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30 C 2 YZ 0.000000 0.000000 0.012140 0.000000 -0.028246
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31 C 3 S 0.003377 -0.004545 -0.001501 -0.000175 -0.002521
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32 C 3 S -0.084279 0.062256 0.028041 0.108044 -0.047157
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33 C 3 S -0.097319 0.088011 0.019502 0.086703 -0.044901
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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 -0.115795 0.217746 -0.098551 -0.053564 0.306084
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36 C 3 Z -0.162354 -0.084383 -0.264403 -0.057532 -0.089935
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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 0.013925 0.056599 -0.013740 -0.015759 0.124580
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39 C 3 Z -0.044043 -0.030674 -0.058857 -0.014650 -0.027804
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40 C 3 XX 0.004235 0.003589 0.002132 0.001166 0.003593
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41 C 3 YY 0.014106 -0.002403 0.011260 0.020719 0.011808
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42 C 3 ZZ -0.018341 -0.001186 -0.013391 -0.021884 -0.015401
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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 0.004665 0.002926 0.001707 -0.009561 -0.010816
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46 C 4 S 0.003377 -0.004545 0.001501 -0.000175 0.002521
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47 C 4 S -0.084279 0.062256 -0.028041 0.108044 0.047157
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48 C 4 S -0.097319 0.088011 -0.019502 0.086703 0.044901
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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 0.115795 -0.217746 -0.098551 0.053564 0.306084
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51 C 4 Z -0.162354 -0.084383 0.264403 -0.057532 0.089935
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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 -0.013925 -0.056599 -0.013740 0.015759 0.124580
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54 C 4 Z -0.044043 -0.030674 0.058857 -0.014650 0.027804
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55 C 4 XX 0.004235 0.003589 -0.002132 0.001166 -0.003593
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56 C 4 YY 0.014106 -0.002403 -0.011260 0.020719 -0.011808
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57 C 4 ZZ -0.018341 -0.001186 0.013391 -0.021884 0.015401
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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 -0.004665 -0.002926 0.001707 0.009561 -0.010816
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61 N 5 S 0.000905 0.000340 -0.000142 0.000344 0.002347
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62 N 5 S -0.086625 0.014770 -0.016315 -0.104980 0.029827
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63 N 5 S -0.087780 0.029567 -0.013488 -0.128977 0.040804
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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 -0.110553 0.120715 -0.143451 -0.030195 0.104695
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66 N 5 Z 0.170658 0.060780 0.234521 -0.021797 0.149326
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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 -0.048821 0.066170 -0.071649 -0.034346 0.072433
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69 N 5 Z 0.064144 0.032149 0.114864 -0.017942 0.077171
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70 N 5 XX 0.000577 0.002977 -0.000204 -0.003567 0.003998
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71 N 5 YY 0.013747 -0.007840 0.014311 -0.003021 0.000342
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72 N 5 ZZ -0.014323 0.004863 -0.014107 0.006588 -0.004340
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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 -0.005623 -0.013202 -0.009035 -0.001305 -0.018421
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76 N 6 S 0.000905 0.000340 0.000142 0.000344 -0.002347
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77 N 6 S -0.086625 0.014770 0.016315 -0.104980 -0.029827
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78 N 6 S -0.087780 0.029567 0.013488 -0.128977 -0.040804
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79 N 6 X 0.000000 0.000000 0.000000 0.000000 0.000000
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80 N 6 Y 0.110553 -0.120715 -0.143451 0.030195 0.104695
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81 N 6 Z 0.170658 0.060780 -0.234521 -0.021797 -0.149326
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82 N 6 X 0.000000 0.000000 0.000000 0.000000 0.000000
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83 N 6 Y 0.048821 -0.066170 -0.071649 0.034346 0.072433
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84 N 6 Z 0.064144 0.032149 -0.114864 -0.017942 -0.077171
|
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85 N 6 XX 0.000577 0.002977 0.000204 -0.003567 -0.003998
|
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86 N 6 YY 0.013747 -0.007840 -0.014311 -0.003021 -0.000342
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87 N 6 ZZ -0.014323 0.004863 0.014107 0.006588 0.004340
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88 N 6 XY 0.000000 0.000000 0.000000 0.000000 0.000000
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89 N 6 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
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90 N 6 YZ 0.005623 0.013202 -0.009035 0.001305 -0.018421
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91 H 7 S 0.159935 0.196478 0.000000 0.184199 0.000000
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92 H 7 S 0.030335 0.041518 0.000000 0.042078 0.000000
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93 H 7 X 0.000000 0.000000 0.000000 0.000000 0.000000
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94 H 7 Y 0.000000 0.000000 0.003262 0.000000 -0.002035
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95 H 7 Z -0.018035 -0.019468 0.000000 -0.013568 0.000000
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96 H 8 S 0.132439 0.083160 0.000000 -0.355165 0.000000
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97 H 8 S 0.030849 0.011417 0.000000 -0.113873 0.000000
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98 H 8 X 0.000000 0.000000 0.000000 0.000000 0.000000
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99 H 8 Y 0.000000 0.000000 0.003898 0.000000 -0.008460
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100 H 8 Z 0.016465 0.006747 0.000000 -0.026431 0.000000
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101 H 9 S -0.064295 0.207780 0.046226 0.059008 0.241364
|
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102 H 9 S -0.022266 0.048478 0.007299 0.019798 0.086538
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103 H 9 X 0.000000 0.000000 0.000000 0.000000 0.000000
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104 H 9 Y 0.004534 -0.017433 -0.006301 -0.005301 -0.014254
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105 H 9 Z -0.006283 0.008384 -0.002127 -0.001436 0.006447
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106 H 10 S -0.064295 0.207780 -0.046226 0.059008 -0.241364
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107 H 10 S -0.022266 0.048478 -0.007299 0.019798 -0.086538
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108 H 10 X 0.000000 0.000000 0.000000 0.000000 0.000000
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109 H 10 Y -0.004534 0.017433 -0.006301 0.005301 -0.014254
|
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110 H 10 Z -0.006283 0.008384 0.002127 -0.001436 -0.006447
|
|
|
|
16 17 18 19 20
|
|
-0.5841 -0.5737 -0.4706 -0.4185 -0.4126
|
|
A A A A A
|
|
1 C 1 S -0.006481 0.000000 -0.003261 0.000000 0.000000
|
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2 C 1 S -0.084053 0.000000 -0.098089 0.000000 0.000000
|
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3 C 1 S -0.062259 0.000000 -0.053274 0.000000 0.000000
|
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4 C 1 X 0.000000 0.240276 0.000000 0.000000 0.000000
|
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5 C 1 Y 0.000000 0.000000 0.000000 0.000000 -0.205349
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6 C 1 Z 0.333261 0.000000 -0.086440 0.000000 0.000000
|
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7 C 1 X 0.000000 0.135073 0.000000 0.000000 0.000000
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8 C 1 Y 0.000000 0.000000 0.000000 0.000000 0.025638
|
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9 C 1 Z 0.125304 0.000000 -0.077663 0.000000 0.000000
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10 C 1 XX 0.005862 0.000000 -0.001065 0.000000 0.000000
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11 C 1 YY -0.017101 0.000000 0.047044 0.000000 0.000000
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12 C 1 ZZ 0.011239 0.000000 -0.045979 0.000000 0.000000
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13 C 1 XY 0.000000 0.000000 0.000000 -0.041391 0.000000
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14 C 1 XZ 0.000000 -0.023951 0.000000 0.000000 0.000000
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15 C 1 YZ 0.000000 0.000000 0.000000 0.000000 0.035384
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16 C 2 S -0.003596 0.000000 0.000809 0.000000 0.000000
|
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17 C 2 S 0.074912 0.000000 0.060142 0.000000 0.000000
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18 C 2 S 0.107059 0.000000 0.066352 0.000000 0.000000
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19 C 2 X 0.000000 0.169851 0.000000 0.000000 0.000000
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20 C 2 Y 0.000000 0.000000 0.000000 0.000000 0.189597
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21 C 2 Z 0.018618 0.000000 0.190035 0.000000 0.000000
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22 C 2 X 0.000000 0.095778 0.000000 0.000000 0.000000
|
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23 C 2 Y 0.000000 0.000000 0.000000 0.000000 0.183189
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24 C 2 Z 0.006411 0.000000 0.044779 0.000000 0.000000
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25 C 2 XX 0.000791 0.000000 0.001039 0.000000 0.000000
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26 C 2 YY -0.019376 0.000000 0.016290 0.000000 0.000000
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27 C 2 ZZ 0.018585 0.000000 -0.017330 0.000000 0.000000
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28 C 2 XY 0.000000 0.000000 0.000000 -0.023560 0.000000
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29 C 2 XZ 0.000000 0.014375 0.000000 0.000000 0.000000
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30 C 2 YZ 0.000000 0.000000 0.000000 0.000000 0.010233
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31 C 3 S 0.003546 0.000000 -0.002552 0.000000 -0.001247
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32 C 3 S -0.024406 0.000000 -0.037865 0.000000 -0.030308
|
|
33 C 3 S -0.021041 0.000000 0.017623 0.000000 -0.047908
|
|
34 C 3 X 0.000000 0.195168 0.000000 -0.242859 0.000000
|
|
35 C 3 Y -0.135094 0.000000 -0.060870 0.000000 -0.113931
|
|
36 C 3 Z 0.148487 0.000000 -0.178648 0.000000 -0.081114
|
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37 C 3 X 0.000000 0.109582 0.000000 -0.180069 0.000000
|
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38 C 3 Y -0.045844 0.000000 -0.024692 0.000000 -0.041657
|
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39 C 3 Z 0.081410 0.000000 -0.018864 0.000000 0.066532
|
|
40 C 3 XX -0.001450 0.000000 0.001743 0.000000 0.001409
|
|
41 C 3 YY -0.011901 0.000000 0.013394 0.000000 -0.004421
|
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42 C 3 ZZ 0.013351 0.000000 -0.015137 0.000000 0.003013
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43 C 3 XY 0.000000 -0.013809 0.000000 0.003169 0.000000
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44 C 3 XZ 0.000000 0.015003 0.000000 -0.025981 0.000000
|
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45 C 3 YZ 0.027740 0.000000 0.016285 0.000000 0.034493
|
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46 C 4 S 0.003546 0.000000 -0.002552 0.000000 0.001247
|
|
47 C 4 S -0.024406 0.000000 -0.037865 0.000000 0.030308
|
|
48 C 4 S -0.021041 0.000000 0.017623 0.000000 0.047908
|
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49 C 4 X 0.000000 0.195168 0.000000 0.242859 0.000000
|
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50 C 4 Y 0.135094 0.000000 0.060870 0.000000 -0.113931
|
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51 C 4 Z 0.148487 0.000000 -0.178648 0.000000 0.081114
|
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52 C 4 X 0.000000 0.109582 0.000000 0.180069 0.000000
|
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53 C 4 Y 0.045844 0.000000 0.024692 0.000000 -0.041657
|
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54 C 4 Z 0.081410 0.000000 -0.018864 0.000000 -0.066532
|
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55 C 4 XX -0.001450 0.000000 0.001743 0.000000 -0.001409
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56 C 4 YY -0.011901 0.000000 0.013394 0.000000 0.004421
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57 C 4 ZZ 0.013351 0.000000 -0.015137 0.000000 -0.003013
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58 C 4 XY 0.000000 0.013809 0.000000 0.003169 0.000000
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59 C 4 XZ 0.000000 0.015003 0.000000 0.025981 0.000000
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60 C 4 YZ -0.027740 0.000000 -0.016285 0.000000 0.034493
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|
61 N 5 S 0.000815 0.000000 0.001544 0.000000 0.004126
|
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62 N 5 S 0.066310 0.000000 0.128694 0.000000 0.094791
|
|
63 N 5 S 0.087584 0.000000 0.182665 0.000000 0.102555
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64 N 5 X 0.000000 0.252925 0.000000 -0.319807 0.000000
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65 N 5 Y 0.213745 0.000000 0.176070 0.000000 0.356230
|
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66 N 5 Z -0.070833 0.000000 0.273175 0.000000 0.133403
|
|
67 N 5 X 0.000000 0.165350 0.000000 -0.253844 0.000000
|
|
68 N 5 Y 0.120761 0.000000 0.161121 0.000000 0.284868
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69 N 5 Z -0.006565 0.000000 0.204145 0.000000 0.119226
|
|
70 N 5 XX 0.004622 0.000000 0.011533 0.000000 0.012861
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71 N 5 YY -0.020569 0.000000 0.000125 0.000000 -0.012104
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72 N 5 ZZ 0.015947 0.000000 -0.011658 0.000000 -0.000757
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73 N 5 XY 0.000000 -0.019053 0.000000 0.013015 0.000000
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74 N 5 XZ 0.000000 -0.009834 0.000000 0.018482 0.000000
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75 N 5 YZ 0.002422 0.000000 -0.006729 0.000000 -0.002310
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76 N 6 S 0.000815 0.000000 0.001544 0.000000 -0.004126
|
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77 N 6 S 0.066310 0.000000 0.128694 0.000000 -0.094791
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78 N 6 S 0.087584 0.000000 0.182665 0.000000 -0.102555
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79 N 6 X 0.000000 0.252925 0.000000 0.319807 0.000000
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80 N 6 Y -0.213745 0.000000 -0.176070 0.000000 0.356230
|
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81 N 6 Z -0.070833 0.000000 0.273175 0.000000 -0.133403
|
|
82 N 6 X 0.000000 0.165350 0.000000 0.253844 0.000000
|
|
83 N 6 Y -0.120761 0.000000 -0.161121 0.000000 0.284868
|
|
84 N 6 Z -0.006565 0.000000 0.204145 0.000000 -0.119226
|
|
85 N 6 XX 0.004622 0.000000 0.011533 0.000000 -0.012861
|
|
86 N 6 YY -0.020569 0.000000 0.000125 0.000000 0.012104
|
|
87 N 6 ZZ 0.015947 0.000000 -0.011658 0.000000 0.000757
|
|
88 N 6 XY 0.000000 0.019053 0.000000 0.013015 0.000000
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89 N 6 XZ 0.000000 -0.009834 0.000000 -0.018482 0.000000
|
|
90 N 6 YZ -0.002422 0.000000 0.006729 0.000000 -0.002310
|
|
91 H 7 S 0.229618 0.000000 -0.191094 0.000000 0.000000
|
|
92 H 7 S 0.082181 0.000000 -0.062572 0.000000 0.000000
|
|
93 H 7 X 0.000000 0.007808 0.000000 0.000000 0.000000
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|
94 H 7 Y 0.000000 0.000000 0.000000 0.000000 -0.008931
|
|
95 H 7 Z -0.015549 0.000000 0.008507 0.000000 0.000000
|
|
96 H 8 S 0.041822 0.000000 -0.162943 0.000000 0.000000
|
|
97 H 8 S 0.019953 0.000000 -0.104317 0.000000 0.000000
|
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98 H 8 X 0.000000 0.005457 0.000000 0.000000 0.000000
|
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99 H 8 Y 0.000000 0.000000 0.000000 0.000000 0.004330
|
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100 H 8 Z 0.001842 0.000000 -0.006619 0.000000 0.000000
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101 H 9 S -0.192439 0.000000 -0.005511 0.000000 -0.118900
|
|
102 H 9 S -0.068739 0.000000 0.011454 0.000000 -0.050003
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103 H 9 X 0.000000 0.006471 0.000000 -0.007992 0.000000
|
|
104 H 9 Y 0.010323 0.000000 -0.003262 0.000000 0.001148
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|
105 H 9 Z -0.004661 0.000000 -0.006037 0.000000 -0.007137
|
|
106 H 10 S -0.192439 0.000000 -0.005511 0.000000 0.118900
|
|
107 H 10 S -0.068739 0.000000 0.011454 0.000000 0.050003
|
|
108 H 10 X 0.000000 0.006471 0.000000 0.007992 0.000000
|
|
109 H 10 Y -0.010323 0.000000 0.003262 0.000000 0.001148
|
|
110 H 10 Z -0.004661 0.000000 -0.006037 0.000000 0.007137
|
|
|
|
21 22 23 24 25
|
|
-0.3756 0.1040 0.1184 0.1860 0.2219
|
|
A A A A A
|
|
1 C 1 S 0.000000 0.000000 0.000000 0.009350 0.000000
|
|
2 C 1 S 0.000000 0.000000 0.000000 -0.036231 0.000000
|
|
3 C 1 S 0.000000 0.000000 0.000000 -0.259220 0.000000
|
|
4 C 1 X -0.275510 0.000000 0.366677 0.000000 0.000000
|
|
5 C 1 Y 0.000000 0.000000 0.000000 0.000000 -0.048040
|
|
6 C 1 Z 0.000000 0.000000 0.000000 -0.013061 0.000000
|
|
7 C 1 X -0.215058 0.000000 0.540937 0.000000 0.000000
|
|
8 C 1 Y 0.000000 0.000000 0.000000 0.000000 -0.061768
|
|
9 C 1 Z 0.000000 0.000000 0.000000 0.003709 0.000000
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|
10 C 1 XX 0.000000 0.000000 0.000000 0.003108 0.000000
|
|
11 C 1 YY 0.000000 0.000000 0.000000 -0.004233 0.000000
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|
12 C 1 ZZ 0.000000 0.000000 0.000000 0.001125 0.000000
|
|
13 C 1 XY 0.000000 0.044007 0.000000 0.000000 0.000000
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|
14 C 1 XZ 0.014647 0.000000 0.010771 0.000000 0.000000
|
|
15 C 1 YZ 0.000000 0.000000 0.000000 0.000000 -0.012234
|
|
16 C 2 S 0.000000 0.000000 0.000000 0.027840 0.000000
|
|
17 C 2 S 0.000000 0.000000 0.000000 -0.043469 0.000000
|
|
18 C 2 S 0.000000 0.000000 0.000000 -0.971337 0.000000
|
|
19 C 2 X 0.365758 0.000000 0.292604 0.000000 0.000000
|
|
20 C 2 Y 0.000000 0.000000 0.000000 0.000000 0.025599
|
|
21 C 2 Z 0.000000 0.000000 0.000000 0.177091 0.000000
|
|
22 C 2 X 0.299709 0.000000 0.580735 0.000000 0.000000
|
|
23 C 2 Y 0.000000 0.000000 0.000000 0.000000 0.363594
|
|
24 C 2 Z 0.000000 0.000000 0.000000 0.716324 0.000000
|
|
25 C 2 XX 0.000000 0.000000 0.000000 0.006617 0.000000
|
|
26 C 2 YY 0.000000 0.000000 0.000000 -0.003860 0.000000
|
|
27 C 2 ZZ 0.000000 0.000000 0.000000 -0.002756 0.000000
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28 C 2 XY 0.000000 -0.046115 0.000000 0.000000 0.000000
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|
29 C 2 XZ 0.017971 0.000000 -0.010137 0.000000 0.000000
|
|
30 C 2 YZ 0.000000 0.000000 0.000000 0.000000 -0.003892
|
|
31 C 3 S 0.000000 0.000000 0.000000 0.021936 0.025631
|
|
32 C 3 S 0.000000 0.000000 0.000000 -0.040093 -0.066513
|
|
33 C 3 S 0.000000 0.000000 0.000000 -0.816144 -1.221286
|
|
34 C 3 X 0.183433 -0.314950 -0.176315 0.000000 0.000000
|
|
35 C 3 Y 0.000000 0.000000 0.000000 -0.114341 -0.149312
|
|
36 C 3 Z 0.000000 0.000000 0.000000 0.060431 0.064397
|
|
37 C 3 X 0.122329 -0.488363 -0.344486 0.000000 0.000000
|
|
38 C 3 Y 0.000000 0.000000 0.000000 -0.363158 -0.833091
|
|
39 C 3 Z 0.000000 0.000000 0.000000 0.126459 0.506252
|
|
40 C 3 XX 0.000000 0.000000 0.000000 0.009172 0.005005
|
|
41 C 3 YY 0.000000 0.000000 0.000000 -0.000282 -0.016064
|
|
42 C 3 ZZ 0.000000 0.000000 0.000000 -0.008890 0.011060
|
|
43 C 3 XY -0.021517 0.000454 -0.020894 0.000000 0.000000
|
|
44 C 3 XZ -0.022244 0.022559 -0.030903 0.000000 0.000000
|
|
45 C 3 YZ 0.000000 0.000000 0.000000 -0.003153 0.009579
|
|
46 C 4 S 0.000000 0.000000 0.000000 0.021936 -0.025631
|
|
47 C 4 S 0.000000 0.000000 0.000000 -0.040093 0.066513
|
|
48 C 4 S 0.000000 0.000000 0.000000 -0.816144 1.221286
|
|
49 C 4 X 0.183433 0.314950 -0.176315 0.000000 0.000000
|
|
50 C 4 Y 0.000000 0.000000 0.000000 0.114341 -0.149312
|
|
51 C 4 Z 0.000000 0.000000 0.000000 0.060431 -0.064397
|
|
52 C 4 X 0.122329 0.488363 -0.344486 0.000000 0.000000
|
|
53 C 4 Y 0.000000 0.000000 0.000000 0.363158 -0.833091
|
|
54 C 4 Z 0.000000 0.000000 0.000000 0.126459 -0.506252
|
|
55 C 4 XX 0.000000 0.000000 0.000000 0.009172 -0.005005
|
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56 C 4 YY 0.000000 0.000000 0.000000 -0.000282 0.016064
|
|
57 C 4 ZZ 0.000000 0.000000 0.000000 -0.008890 -0.011060
|
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58 C 4 XY 0.021517 0.000454 0.020894 0.000000 0.000000
|
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59 C 4 XZ -0.022244 -0.022559 -0.030903 0.000000 0.000000
|
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60 C 4 YZ 0.000000 0.000000 0.000000 0.003153 0.009579
|
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61 N 5 S 0.000000 0.000000 0.000000 -0.003559 0.005066
|
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62 N 5 S 0.000000 0.000000 0.000000 -0.013044 0.028964
|
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63 N 5 S 0.000000 0.000000 0.000000 0.053108 -0.064791
|
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64 N 5 X -0.153218 0.258014 -0.154977 0.000000 0.000000
|
|
65 N 5 Y 0.000000 0.000000 0.000000 0.013192 -0.012874
|
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66 N 5 Z 0.000000 0.000000 0.000000 0.024917 -0.031445
|
|
67 N 5 X -0.123878 0.384946 -0.210962 0.000000 0.000000
|
|
68 N 5 Y 0.000000 0.000000 0.000000 0.067431 0.083571
|
|
69 N 5 Z 0.000000 0.000000 0.000000 0.015913 -0.013682
|
|
70 N 5 XX 0.000000 0.000000 0.000000 0.001706 0.002801
|
|
71 N 5 YY 0.000000 0.000000 0.000000 0.000034 0.001657
|
|
72 N 5 ZZ 0.000000 0.000000 0.000000 -0.001740 -0.004458
|
|
73 N 5 XY 0.016688 -0.011718 -0.013571 0.000000 0.000000
|
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74 N 5 XZ -0.010375 0.011501 0.024297 0.000000 0.000000
|
|
75 N 5 YZ 0.000000 0.000000 0.000000 0.006527 0.006804
|
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76 N 6 S 0.000000 0.000000 0.000000 -0.003559 -0.005066
|
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77 N 6 S 0.000000 0.000000 0.000000 -0.013044 -0.028964
|
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78 N 6 S 0.000000 0.000000 0.000000 0.053108 0.064791
|
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79 N 6 X -0.153218 -0.258014 -0.154977 0.000000 0.000000
|
|
80 N 6 Y 0.000000 0.000000 0.000000 -0.013192 -0.012874
|
|
81 N 6 Z 0.000000 0.000000 0.000000 0.024917 0.031445
|
|
82 N 6 X -0.123878 -0.384946 -0.210962 0.000000 0.000000
|
|
83 N 6 Y 0.000000 0.000000 0.000000 -0.067431 0.083571
|
|
84 N 6 Z 0.000000 0.000000 0.000000 0.015913 0.013682
|
|
85 N 6 XX 0.000000 0.000000 0.000000 0.001706 -0.002801
|
|
86 N 6 YY 0.000000 0.000000 0.000000 0.000034 -0.001657
|
|
87 N 6 ZZ 0.000000 0.000000 0.000000 -0.001740 0.004458
|
|
88 N 6 XY -0.016688 -0.011718 0.013571 0.000000 0.000000
|
|
89 N 6 XZ -0.010375 -0.011501 0.024297 0.000000 0.000000
|
|
90 N 6 YZ 0.000000 0.000000 0.000000 -0.006527 0.006804
|
|
91 H 7 S 0.000000 0.000000 0.000000 0.003876 0.000000
|
|
92 H 7 S 0.000000 0.000000 0.000000 0.228809 0.000000
|
|
93 H 7 X -0.008644 0.000000 0.019898 0.000000 0.000000
|
|
94 H 7 Y 0.000000 0.000000 0.000000 0.000000 -0.003654
|
|
95 H 7 Z 0.000000 0.000000 0.000000 -0.001538 0.000000
|
|
96 H 8 S 0.000000 0.000000 0.000000 0.024099 0.000000
|
|
97 H 8 S 0.000000 0.000000 0.000000 1.467257 0.000000
|
|
98 H 8 X 0.013508 0.000000 0.015241 0.000000 0.000000
|
|
99 H 8 Y 0.000000 0.000000 0.000000 0.000000 0.002425
|
|
100 H 8 Z 0.000000 0.000000 0.000000 0.018357 0.000000
|
|
101 H 9 S 0.000000 0.000000 0.000000 0.022888 0.005257
|
|
102 H 9 S 0.000000 0.000000 0.000000 1.014434 1.754116
|
|
103 H 9 X 0.006676 -0.017378 -0.008051 0.000000 0.000000
|
|
104 H 9 Y 0.000000 0.000000 0.000000 -0.011087 -0.023320
|
|
105 H 9 Z 0.000000 0.000000 0.000000 0.006434 0.007324
|
|
106 H 10 S 0.000000 0.000000 0.000000 0.022888 -0.005257
|
|
107 H 10 S 0.000000 0.000000 0.000000 1.014434 -1.754116
|
|
108 H 10 X 0.006676 0.017378 -0.008051 0.000000 0.000000
|
|
109 H 10 Y 0.000000 0.000000 0.000000 0.011087 -0.023320
|
|
110 H 10 Z 0.000000 0.000000 0.000000 0.006434 -0.007324
|
|
|
|
26 27 28 29 30
|
|
0.2311 0.2477 0.3278 0.3810 0.3812
|
|
A A A A A
|
|
1 C 1 S 0.032686 -0.009388 0.000000 -0.056533 0.000000
|
|
2 C 1 S -0.092121 -0.054028 0.000000 0.005198 0.000000
|
|
3 C 1 S -1.338585 -0.325916 0.000000 1.085871 0.000000
|
|
4 C 1 X 0.000000 0.000000 -0.213297 0.000000 0.000000
|
|
5 C 1 Y 0.000000 0.000000 0.000000 0.000000 0.081002
|
|
6 C 1 Z -0.235668 -0.041953 0.000000 -0.081353 0.000000
|
|
7 C 1 X 0.000000 0.000000 -0.602742 0.000000 0.000000
|
|
8 C 1 Y 0.000000 0.000000 0.000000 0.000000 1.139000
|
|
9 C 1 Z -1.272288 -0.451044 0.000000 -0.917550 0.000000
|
|
10 C 1 XX 0.004986 -0.002994 0.000000 0.015871 0.000000
|
|
11 C 1 YY 0.012812 0.011897 0.000000 -0.006195 0.000000
|
|
12 C 1 ZZ -0.017798 -0.008904 0.000000 -0.009676 0.000000
|
|
13 C 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
14 C 1 XZ 0.000000 0.000000 -0.020316 0.000000 0.000000
|
|
15 C 1 YZ 0.000000 0.000000 0.000000 0.000000 -0.013636
|
|
16 C 2 S -0.003477 0.006952 0.000000 -0.050224 0.000000
|
|
17 C 2 S 0.022917 -0.120246 0.000000 -0.040843 0.000000
|
|
18 C 2 S 0.336074 -0.420760 0.000000 2.115740 0.000000
|
|
19 C 2 X 0.000000 0.000000 0.247248 0.000000 0.000000
|
|
20 C 2 Y 0.000000 0.000000 0.000000 0.000000 -0.040748
|
|
21 C 2 Z -0.067446 0.105675 0.000000 0.072784 0.000000
|
|
22 C 2 X 0.000000 0.000000 0.713145 0.000000 0.000000
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70 N 5 XX 0.005088 -0.003052 0.000000 0.022036 0.014133
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31 32 33 34 35
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0.4698 0.4943 0.5086 0.5377 0.6468
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31 C 3 S 0.024579 0.098443 -0.002767 0.076764 0.054848
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32 C 3 S 0.001801 0.158892 -0.066159 -0.003164 0.057090
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33 C 3 S -1.518207 -2.090437 -1.543378 -3.238003 0.011087
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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 0.143743 0.005108 0.117722 0.043103 -0.119613
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36 C 3 Z 0.144593 0.113667 0.014469 -0.122384 -0.070292
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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 0.179737 1.790086 1.740446 1.750840 -0.582143
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39 C 3 Z -0.738085 0.417618 2.696164 -0.886011 -0.759791
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40 C 3 XX 0.030087 -0.018557 0.004459 0.000264 -0.120412
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41 C 3 YY -0.011074 0.065655 -0.048526 -0.002510 0.155985
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42 C 3 ZZ -0.019013 -0.047098 0.044067 0.002245 -0.035573
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43 C 3 XY 0.000000 0.000000 0.000000 0.000000 0.000000
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46 C 4 S -0.024579 0.098443 0.002767 0.076764 0.054848
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47 C 4 S -0.001801 0.158892 0.066159 -0.003164 0.057090
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48 C 4 S 1.518207 -2.090437 1.543378 -3.238003 0.011087
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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 0.143743 -0.005108 0.117722 -0.043103 0.119613
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51 C 4 Z -0.144593 0.113667 -0.014469 -0.122384 -0.070292
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52 C 4 X 0.000000 0.000000 0.000000 0.000000 0.000000
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54 C 4 Z 0.738085 0.417618 -2.696164 -0.886011 -0.759791
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55 C 4 XX -0.030087 -0.018557 -0.004459 0.000264 -0.120412
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56 C 4 YY 0.011074 0.065655 0.048526 -0.002510 0.155985
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57 C 4 ZZ 0.019013 -0.047098 -0.044067 0.002245 -0.035573
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61 N 5 S 0.025187 -0.051471 0.025060 -0.030422 -0.012965
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62 N 5 S -0.031469 -0.003460 -0.029231 -0.021644 -0.013194
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63 N 5 S -0.939914 1.409094 -0.943002 0.860955 0.057304
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66 N 5 Z -0.155014 0.112942 -0.004089 -0.181238 -0.049448
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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 0.573180 -1.072676 -0.505560 0.211749 0.493778
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69 N 5 Z -1.105575 0.072430 0.829393 -0.980022 -0.412708
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70 N 5 XX -0.005702 -0.051014 0.005106 -0.020045 -0.000855
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72 N 5 ZZ 0.042268 0.028799 -0.040283 -0.010175 0.008068
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78 N 6 S 0.939914 1.409094 0.943002 0.860955 0.057304
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82 N 6 X 0.000000 0.000000 0.000000 0.000000 0.000000
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84 N 6 Z 1.105575 0.072430 -0.829393 -0.980022 -0.412708
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85 N 6 XX 0.005702 -0.051014 -0.005106 -0.020045 -0.000855
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36 37 38 39 40
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0.6524 0.6942 0.7150 0.7156 0.7254
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46 C 4 S 0.000000 0.131599 0.000000 0.005589 0.000000
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49 C 4 X 0.520029 0.000000 0.133661 0.000000 0.697983
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50 C 4 Y 0.000000 0.150552 0.000000 0.214133 0.000000
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51 C 4 Z 0.000000 -0.057926 0.000000 -0.431553 0.000000
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54 C 4 Z 0.000000 -0.488826 0.000000 1.010644 0.000000
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56 C 4 YY 0.000000 0.098094 0.000000 -0.085441 0.000000
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61 N 5 S 0.000000 -0.022352 0.000000 0.011446 0.000000
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66 N 5 Z 0.000000 0.175961 0.000000 -0.004018 0.000000
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67 N 5 X 0.151972 0.000000 -0.108710 0.000000 -0.101782
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68 N 5 Y 0.000000 -0.142297 0.000000 -0.147035 0.000000
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69 N 5 Z 0.000000 0.503218 0.000000 0.245031 0.000000
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70 N 5 XX 0.000000 0.013690 0.000000 0.012393 0.000000
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80 N 6 Y 0.000000 -0.008342 0.000000 0.067983 0.000000
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81 N 6 Z 0.000000 -0.175961 0.000000 -0.004018 0.000000
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82 N 6 X 0.151972 0.000000 -0.108710 0.000000 0.101782
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83 N 6 Y 0.000000 -0.142297 0.000000 0.147035 0.000000
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84 N 6 Z 0.000000 -0.503218 0.000000 0.245031 0.000000
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85 N 6 XX 0.000000 -0.013690 0.000000 0.012393 0.000000
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86 N 6 YY 0.000000 0.020538 0.000000 0.048689 0.000000
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91 H 7 S 0.000000 0.000000 0.000000 0.524985 0.000000
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92 H 7 S 0.000000 0.000000 0.000000 -0.614271 0.000000
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93 H 7 X 0.036081 0.000000 -0.016996 0.000000 0.000000
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99 H 8 Y 0.000000 -0.024282 0.000000 0.000000 0.000000
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100 H 8 Z 0.000000 0.000000 0.000000 -0.056322 0.000000
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101 H 9 S 0.000000 -0.317466 0.000000 -0.199261 0.000000
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41 42 43 44 45
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0.7279 0.7437 0.8142 0.8192 0.8316
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A A A A A
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3 C 1 S 0.127399 0.000000 0.000000 0.000000 0.791810
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4 C 1 X 0.000000 0.000000 -0.281118 0.000000 0.000000
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5 C 1 Y 0.000000 -0.593604 0.000000 -0.128346 0.000000
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6 C 1 Z 0.081292 0.000000 0.000000 0.000000 0.532495
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7 C 1 X 0.000000 0.000000 0.409429 0.000000 0.000000
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8 C 1 Y 0.000000 0.957337 0.000000 -0.518523 0.000000
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9 C 1 Z -0.154917 0.000000 0.000000 0.000000 -1.206326
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10 C 1 XX 0.143038 0.000000 0.000000 0.000000 -0.029909
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16 C 2 S 0.195112 0.000000 0.000000 0.000000 0.023340
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17 C 2 S 0.336395 0.000000 0.000000 0.000000 0.100927
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18 C 2 S -0.313426 0.000000 0.000000 0.000000 2.109505
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20 C 2 Y 0.000000 -0.092452 0.000000 -0.150462 0.000000
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21 C 2 Z 0.199599 0.000000 0.000000 0.000000 -0.284438
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22 C 2 X 0.000000 0.000000 1.480285 0.000000 0.000000
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23 C 2 Y 0.000000 1.334887 0.000000 2.247410 0.000000
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24 C 2 Z -0.509790 0.000000 0.000000 0.000000 1.757791
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25 C 2 XX -0.158702 0.000000 0.000000 0.000000 -0.029010
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26 C 2 YY 0.084201 0.000000 0.000000 0.000000 0.155493
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27 C 2 ZZ 0.074501 0.000000 0.000000 0.000000 -0.126483
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31 C 3 S 0.199242 -0.104900 0.000000 0.028638 -0.015467
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32 C 3 S 0.508930 -0.300579 0.000000 0.032592 -0.131931
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33 C 3 S -0.425821 -0.164262 0.000000 -1.055580 -0.710699
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34 C 3 X 0.000000 0.000000 0.488060 0.000000 0.000000
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35 C 3 Y -0.228519 -0.056324 0.000000 -0.374970 -0.258856
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36 C 3 Z -0.030425 -0.291935 0.000000 0.436207 -0.100601
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37 C 3 X 0.000000 0.000000 -0.984184 0.000000 0.000000
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38 C 3 Y 0.177241 0.473296 0.000000 1.921273 1.573760
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39 C 3 Z 0.022680 1.052946 0.000000 0.228345 0.242108
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40 C 3 XX 0.004310 -0.048841 0.000000 0.012752 -0.041062
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41 C 3 YY -0.026119 -0.045046 0.000000 0.114142 -0.098686
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42 C 3 ZZ 0.021809 0.093887 0.000000 -0.126895 0.139748
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43 C 3 XY 0.000000 0.000000 0.070692 0.000000 0.000000
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44 C 3 XZ 0.000000 0.000000 0.059706 0.000000 0.000000
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45 C 3 YZ 0.070590 -0.155446 0.000000 -0.179072 -0.129143
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46 C 4 S 0.199242 0.104900 0.000000 -0.028638 -0.015467
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47 C 4 S 0.508930 0.300579 0.000000 -0.032592 -0.131931
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48 C 4 S -0.425821 0.164262 0.000000 1.055580 -0.710699
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49 C 4 X 0.000000 0.000000 0.488060 0.000000 0.000000
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50 C 4 Y 0.228519 -0.056324 0.000000 -0.374970 0.258856
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51 C 4 Z -0.030425 0.291935 0.000000 -0.436207 -0.100601
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52 C 4 X 0.000000 0.000000 -0.984184 0.000000 0.000000
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53 C 4 Y -0.177241 0.473296 0.000000 1.921273 -1.573760
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54 C 4 Z 0.022680 -1.052946 0.000000 -0.228345 0.242108
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55 C 4 XX 0.004310 0.048841 0.000000 -0.012752 -0.041062
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56 C 4 YY -0.026119 0.045046 0.000000 -0.114142 -0.098686
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57 C 4 ZZ 0.021809 -0.093887 0.000000 0.126895 0.139748
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59 C 4 XZ 0.000000 0.000000 0.059706 0.000000 0.000000
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60 C 4 YZ -0.070590 -0.155446 0.000000 -0.179072 0.129143
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61 N 5 S -0.008849 0.033422 0.000000 -0.034499 0.046560
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62 N 5 S -0.058844 0.116738 0.000000 -0.104566 0.141503
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63 N 5 S -0.077289 -1.101197 0.000000 0.426732 -0.669957
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65 N 5 Y -0.011219 -0.250824 0.000000 0.029661 -0.238324
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66 N 5 Z -0.083009 -0.103132 0.000000 0.161699 -0.196390
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67 N 5 X 0.000000 0.000000 0.031831 0.000000 0.000000
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68 N 5 Y -0.029835 0.151947 0.000000 -0.382040 0.097119
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69 N 5 Z -0.116447 0.120442 0.000000 0.252516 0.269178
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70 N 5 XX -0.007638 0.088381 0.000000 -0.041999 0.074618
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71 N 5 YY -0.017408 -0.014688 0.000000 -0.016289 -0.047370
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76 N 6 S -0.008849 -0.033422 0.000000 0.034499 0.046560
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77 N 6 S -0.058844 -0.116738 0.000000 0.104566 0.141503
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78 N 6 S -0.077289 1.101197 0.000000 -0.426732 -0.669957
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79 N 6 X 0.000000 0.000000 0.053061 0.000000 0.000000
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80 N 6 Y 0.011219 -0.250824 0.000000 0.029661 0.238324
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81 N 6 Z -0.083009 0.103132 0.000000 -0.161699 -0.196390
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82 N 6 X 0.000000 0.000000 0.031831 0.000000 0.000000
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83 N 6 Y 0.029835 0.151947 0.000000 -0.382040 -0.097119
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84 N 6 Z -0.116447 -0.120442 0.000000 -0.252516 0.269178
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85 N 6 XX -0.007638 -0.088381 0.000000 0.041999 0.074618
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91 H 7 S -0.626224 0.000000 0.000000 0.000000 -0.119567
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94 H 7 Y 0.000000 -0.055897 0.000000 -0.001368 0.000000
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97 H 8 S -0.329482 0.000000 0.000000 0.000000 1.210419
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100 H 8 Z -0.075239 0.000000 0.000000 0.000000 0.118887
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101 H 9 S -0.181753 0.179710 0.000000 0.243823 0.160113
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102 H 9 S 0.291317 -0.377785 0.000000 -1.354777 -0.887885
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104 H 9 Y -0.040236 0.034336 0.000000 0.154777 0.069314
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105 H 9 Z 0.017582 -0.052875 0.000000 -0.065072 -0.055164
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106 H 10 S -0.181753 -0.179710 0.000000 -0.243823 0.160113
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46 47 48 49 50
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0.9180 0.9473 0.9494 0.9784 1.0591
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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 0.000000 0.562851 0.000000 0.000000 0.233411
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6 C 1 Z -0.414402 0.000000 -0.012259 -0.566627 0.000000
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7 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
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22 C 2 X 0.000000 0.000000 0.000000 0.000000 0.000000
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23 C 2 Y 0.000000 0.334156 0.000000 0.000000 1.931429
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31 C 3 S 0.185335 -0.086408 0.058805 -0.099148 0.435763
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32 C 3 S 0.426285 -0.197693 0.202701 -0.172853 0.974770
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33 C 3 S -0.533327 -0.162007 -1.632542 1.379988 -2.995588
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36 C 3 Z -0.075485 -0.332184 0.142610 0.349026 -0.025562
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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 -1.149743 1.034036 1.241331 0.647688 -0.205202
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39 C 3 Z 0.508821 -0.403022 -0.860724 -0.263075 0.686071
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40 C 3 XX -0.045942 0.026818 0.104095 -0.069393 -0.062164
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41 C 3 YY -0.029519 -0.071908 -0.050161 0.077793 0.044761
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42 C 3 ZZ 0.075460 0.045090 -0.053934 -0.008401 0.017403
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43 C 3 XY 0.000000 0.000000 0.000000 0.000000 0.000000
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47 C 4 S 0.426285 0.197693 0.202701 -0.172853 -0.974770
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48 C 4 S -0.533327 0.162007 -1.632542 1.379988 2.995588
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51 C 4 Z -0.075485 0.332184 0.142610 0.349026 0.025562
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52 C 4 X 0.000000 0.000000 0.000000 0.000000 0.000000
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53 C 4 Y 1.149743 1.034036 -1.241331 -0.647688 -0.205202
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54 C 4 Z 0.508821 0.403022 -0.860724 -0.263075 -0.686071
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55 C 4 XX -0.045942 -0.026818 0.104095 -0.069393 0.062164
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63 N 5 S -0.033795 0.181654 0.940365 -0.132262 0.039404
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66 N 5 Z -0.083929 -0.240320 0.180983 -0.092436 -0.026667
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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 0.075953 0.190655 -0.245141 0.163462 0.791600
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69 N 5 Z 0.120888 -0.461485 -0.219198 0.354939 -0.078428
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70 N 5 XX 0.006241 -0.011968 -0.065391 -0.050611 -0.075524
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51 52 53 54 55
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1.0676 1.0734 1.0896 1.1430 1.1544
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56 57 58 59 60
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1.1887 1.1888 1.2306 1.2522 1.2969
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110 H 10 Z 0.000000 0.000000 0.069639 0.068008 0.000000
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61 62 63 64 65
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1.3007 1.3044 1.3696 1.4133 1.5147
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A A A A A
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23 C 2 Y 0.000000 0.000000 -1.650979 0.000000 0.000000
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31 C 3 S 0.000000 0.093213 -0.199106 0.000000 0.000000
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32 C 3 S 0.000000 0.162343 -0.414655 0.000000 0.000000
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33 C 3 S 0.000000 -4.462085 -0.455052 0.000000 0.000000
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34 C 3 X 0.124466 0.000000 0.000000 -0.004841 0.076095
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35 C 3 Y 0.000000 0.057119 0.119187 0.000000 0.000000
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36 C 3 Z 0.000000 -0.054407 -0.079620 0.000000 0.000000
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37 C 3 X -0.319220 0.000000 0.000000 0.358670 0.263962
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44 C 3 XZ -0.304815 0.000000 0.000000 0.498713 0.250061
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45 C 3 YZ 0.000000 -0.125045 0.029971 0.000000 0.000000
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46 C 4 S 0.000000 0.093213 0.199106 0.000000 0.000000
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47 C 4 S 0.000000 0.162343 0.414655 0.000000 0.000000
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49 C 4 X -0.124466 0.000000 0.000000 -0.004841 -0.076095
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51 C 4 Z 0.000000 -0.054407 0.079620 0.000000 0.000000
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54 C 4 Z 0.000000 -1.793177 1.785217 0.000000 0.000000
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57 C 4 ZZ 0.000000 -0.044308 0.368002 0.000000 0.000000
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58 C 4 XY 0.338243 0.000000 0.000000 0.011301 -0.130345
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59 C 4 XZ 0.304815 0.000000 0.000000 0.498713 -0.250061
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60 C 4 YZ 0.000000 0.125045 0.029971 0.000000 0.000000
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61 N 5 S 0.000000 0.065255 -0.098097 0.000000 0.000000
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62 N 5 S 0.000000 0.165028 -0.239049 0.000000 0.000000
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63 N 5 S 0.000000 0.523230 0.142368 0.000000 0.000000
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64 N 5 X -0.001773 0.000000 0.000000 -0.041570 -0.198149
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65 N 5 Y 0.000000 -0.325764 -0.053796 0.000000 0.000000
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66 N 5 Z 0.000000 0.030530 0.332660 0.000000 0.000000
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67 N 5 X 0.104989 0.000000 0.000000 -0.352117 -0.307290
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68 N 5 Y 0.000000 1.342281 1.387861 0.000000 0.000000
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69 N 5 Z 0.000000 -1.641340 -2.386006 0.000000 0.000000
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70 N 5 XX 0.000000 -0.036021 0.025070 0.000000 0.000000
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79 N 6 X 0.001773 0.000000 0.000000 -0.041570 0.198149
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80 N 6 Y 0.000000 0.325764 -0.053796 0.000000 0.000000
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81 N 6 Z 0.000000 0.030530 -0.332660 0.000000 0.000000
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82 N 6 X -0.104989 0.000000 0.000000 -0.352117 0.307290
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83 N 6 Y 0.000000 -1.342281 1.387861 0.000000 0.000000
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84 N 6 Z 0.000000 -1.641340 2.386006 0.000000 0.000000
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85 N 6 XX 0.000000 -0.036021 -0.025070 0.000000 0.000000
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86 N 6 YY 0.000000 0.004851 -0.025825 0.000000 0.000000
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90 N 6 YZ 0.000000 -0.030905 -0.032544 0.000000 0.000000
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91 H 7 S 0.000000 -0.420579 0.000000 0.000000 0.000000
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92 H 7 S 0.000000 -0.358849 0.000000 0.000000 0.000000
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93 H 7 X 0.000000 0.000000 0.000000 0.165480 0.000000
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94 H 7 Y 0.000000 0.000000 -0.105897 0.000000 0.000000
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96 H 8 S 0.000000 0.854902 0.000000 0.000000 0.000000
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97 H 8 S 0.000000 1.265533 0.000000 0.000000 0.000000
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98 H 8 X 0.000000 0.000000 0.000000 0.353102 0.000000
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99 H 8 Y 0.000000 0.000000 -0.001588 0.000000 0.000000
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101 H 9 S 0.000000 -0.078142 0.335452 0.000000 0.000000
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102 H 9 S 0.000000 -0.335585 0.413057 0.000000 0.000000
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103 H 9 X 0.310189 0.000000 0.000000 -0.158294 -0.021817
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104 H 9 Y 0.000000 -0.081090 0.044163 0.000000 0.000000
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105 H 9 Z 0.000000 0.014504 -0.006015 0.000000 0.000000
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106 H 10 S 0.000000 -0.078142 -0.335452 0.000000 0.000000
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108 H 10 X -0.310189 0.000000 0.000000 -0.158294 0.021817
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110 H 10 Z 0.000000 0.014504 0.006015 0.000000 0.000000
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|
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66 67 68 69 70
|
|
1.5225 1.5603 1.6820 1.7227 1.7613
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A A A A A
|
|
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2 C 1 S -0.519433 -0.631488 -0.020028 0.000000 0.000000
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3 C 1 S -0.166062 0.072265 -2.445958 0.000000 0.000000
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4 C 1 X 0.000000 0.000000 0.000000 0.000000 0.020794
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5 C 1 Y 0.000000 0.000000 0.000000 0.183793 0.000000
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6 C 1 Z 0.212382 0.232815 0.221502 0.000000 0.000000
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7 C 1 X 0.000000 0.000000 0.000000 0.000000 0.072510
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8 C 1 Y 0.000000 0.000000 0.000000 0.822191 0.000000
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9 C 1 Z 0.742248 -2.891655 0.877574 0.000000 0.000000
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10 C 1 XX -0.185796 0.219394 0.530269 0.000000 0.000000
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11 C 1 YY -0.225713 -0.224615 -0.569142 0.000000 0.000000
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12 C 1 ZZ 0.411508 0.005221 0.038873 0.000000 0.000000
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14 C 1 XZ 0.000000 0.000000 0.000000 0.000000 -0.075955
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15 C 1 YZ 0.000000 0.000000 0.000000 -0.317653 0.000000
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16 C 2 S -0.299900 -0.267054 0.009062 0.000000 0.000000
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17 C 2 S -0.543256 -0.486413 0.057245 0.000000 0.000000
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18 C 2 S 4.240571 6.254618 2.512068 0.000000 0.000000
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19 C 2 X 0.000000 0.000000 0.000000 0.000000 0.248270
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20 C 2 Y 0.000000 0.000000 0.000000 -0.298680 0.000000
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21 C 2 Z -0.070081 0.095519 0.079846 0.000000 0.000000
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22 C 2 X 0.000000 0.000000 0.000000 0.000000 0.899962
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23 C 2 Y 0.000000 0.000000 0.000000 -0.258258 0.000000
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24 C 2 Z 2.127512 4.192979 1.459307 0.000000 0.000000
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25 C 2 XX -0.388493 0.006193 0.151172 0.000000 0.000000
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26 C 2 YY -0.005024 -0.026509 -0.235268 0.000000 0.000000
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27 C 2 ZZ 0.393518 0.020316 0.084096 0.000000 0.000000
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28 C 2 XY 0.000000 0.000000 0.000000 0.000000 0.000000
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29 C 2 XZ 0.000000 0.000000 0.000000 0.000000 0.419043
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30 C 2 YZ 0.000000 0.000000 0.000000 -0.076228 0.000000
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31 C 3 S -0.077001 0.330106 0.162574 -0.101164 0.000000
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32 C 3 S -0.159445 0.637682 0.314934 -0.184626 0.000000
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33 C 3 S -1.589274 -3.405950 -2.764517 1.510309 0.000000
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34 C 3 X 0.000000 0.000000 0.000000 0.000000 -0.099325
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35 C 3 Y 0.159040 0.035676 -0.038790 0.022046 0.000000
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36 C 3 Z -0.053458 0.350166 -0.190331 -0.022863 0.000000
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37 C 3 X 0.000000 0.000000 0.000000 0.000000 -0.608381
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38 C 3 Y 2.010236 3.334890 1.148480 -1.172927 0.000000
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39 C 3 Z -0.315086 -0.648778 -0.852780 0.516125 0.000000
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40 C 3 XX -0.272787 0.059369 0.348853 -0.045110 0.000000
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41 C 3 YY 0.202513 -0.273383 0.056475 0.021483 0.000000
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42 C 3 ZZ 0.070274 0.214013 -0.405328 0.023627 0.000000
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43 C 3 XY 0.000000 0.000000 0.000000 0.000000 0.380105
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44 C 3 XZ 0.000000 0.000000 0.000000 0.000000 0.407706
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45 C 3 YZ -0.265183 0.057297 -0.177958 -0.033893 0.000000
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46 C 4 S -0.077001 0.330106 0.162574 0.101164 0.000000
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47 C 4 S -0.159445 0.637682 0.314934 0.184626 0.000000
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48 C 4 S -1.589274 -3.405950 -2.764517 -1.510309 0.000000
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49 C 4 X 0.000000 0.000000 0.000000 0.000000 -0.099325
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50 C 4 Y -0.159040 -0.035676 0.038790 0.022046 0.000000
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51 C 4 Z -0.053458 0.350166 -0.190331 0.022863 0.000000
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52 C 4 X 0.000000 0.000000 0.000000 0.000000 -0.608381
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53 C 4 Y -2.010236 -3.334890 -1.148480 -1.172927 0.000000
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54 C 4 Z -0.315086 -0.648778 -0.852780 -0.516125 0.000000
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55 C 4 XX -0.272787 0.059369 0.348853 0.045110 0.000000
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56 C 4 YY 0.202513 -0.273383 0.056475 -0.021483 0.000000
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57 C 4 ZZ 0.070274 0.214013 -0.405328 -0.023627 0.000000
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58 C 4 XY 0.000000 0.000000 0.000000 0.000000 -0.380105
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59 C 4 XZ 0.000000 0.000000 0.000000 0.000000 0.407706
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60 C 4 YZ 0.265183 -0.057297 0.177958 -0.033893 0.000000
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61 N 5 S -0.099206 0.084675 -0.381437 0.497847 0.000000
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62 N 5 S -0.164433 0.180280 -0.726519 1.068953 0.000000
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63 N 5 S 1.075848 -0.200945 3.651628 -2.670188 0.000000
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64 N 5 X 0.000000 0.000000 0.000000 0.000000 -0.134511
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65 N 5 Y 0.147553 0.104482 -0.167906 0.053144 0.000000
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66 N 5 Z 0.045274 -0.121539 -0.048515 0.001421 0.000000
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67 N 5 X 0.000000 0.000000 0.000000 0.000000 0.129854
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68 N 5 Y -0.836939 -0.471477 -0.851720 0.680492 0.000000
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69 N 5 Z -0.148917 0.891684 -0.580163 0.224049 0.000000
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70 N 5 XX -0.100687 -0.012101 0.118095 -0.172643 0.000000
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71 N 5 YY 0.066552 -0.055646 -0.034420 0.147633 0.000000
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72 N 5 ZZ 0.034134 0.067747 -0.083674 0.025011 0.000000
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73 N 5 XY 0.000000 0.000000 0.000000 0.000000 0.044695
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74 N 5 XZ 0.000000 0.000000 0.000000 0.000000 -0.108156
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75 N 5 YZ 0.065103 0.046194 0.049907 0.061085 0.000000
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76 N 6 S -0.099206 0.084675 -0.381437 -0.497847 0.000000
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77 N 6 S -0.164433 0.180280 -0.726519 -1.068953 0.000000
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78 N 6 S 1.075848 -0.200945 3.651628 2.670188 0.000000
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79 N 6 X 0.000000 0.000000 0.000000 0.000000 -0.134511
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80 N 6 Y -0.147553 -0.104482 0.167906 0.053144 0.000000
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81 N 6 Z 0.045274 -0.121539 -0.048515 -0.001421 0.000000
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82 N 6 X 0.000000 0.000000 0.000000 0.000000 0.129854
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83 N 6 Y 0.836939 0.471477 0.851720 0.680492 0.000000
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84 N 6 Z -0.148917 0.891684 -0.580163 -0.224049 0.000000
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85 N 6 XX -0.100687 -0.012101 0.118095 0.172643 0.000000
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86 N 6 YY 0.066552 -0.055646 -0.034420 -0.147633 0.000000
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87 N 6 ZZ 0.034134 0.067747 -0.083674 -0.025011 0.000000
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88 N 6 XY 0.000000 0.000000 0.000000 0.000000 -0.044695
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89 N 6 XZ 0.000000 0.000000 0.000000 0.000000 -0.108156
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90 N 6 YZ -0.065103 -0.046194 -0.049907 0.061085 0.000000
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91 H 7 S -0.618134 0.828463 0.041310 0.000000 0.000000
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92 H 7 S -0.175443 1.053029 0.015290 0.000000 0.000000
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93 H 7 X 0.000000 0.000000 0.000000 0.000000 -0.046412
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94 H 7 Y 0.000000 0.000000 0.000000 0.378034 0.000000
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95 H 7 Z -0.046457 0.120496 -0.035323 0.000000 0.000000
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96 H 8 S -0.276547 0.515742 -0.040717 0.000000 0.000000
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97 H 8 S 0.512901 1.039095 0.346386 0.000000 0.000000
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98 H 8 X 0.000000 0.000000 0.000000 0.000000 -0.398892
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99 H 8 Y 0.000000 0.000000 0.000000 0.088942 0.000000
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100 H 8 Z 0.006896 -0.228873 0.037866 0.000000 0.000000
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101 H 9 S -0.749189 -0.349142 -0.135677 0.086909 0.000000
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102 H 9 S -0.484125 -0.913627 -0.168308 0.375987 0.000000
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103 H 9 X 0.000000 0.000000 0.000000 0.000000 0.385439
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104 H 9 Y -0.082131 -0.055138 -0.078199 0.202433 0.000000
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105 H 9 Z 0.113874 0.095944 0.000701 0.286559 0.000000
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106 H 10 S -0.749189 -0.349142 -0.135677 -0.086909 0.000000
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107 H 10 S -0.484125 -0.913627 -0.168308 -0.375987 0.000000
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108 H 10 X 0.000000 0.000000 0.000000 0.000000 0.385439
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109 H 10 Y 0.082131 0.055138 0.078199 0.202433 0.000000
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110 H 10 Z 0.113874 0.095944 0.000701 -0.286559 0.000000
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|
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71 72 73 74 75
|
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1.7643 1.8150 1.8162 1.9016 1.9047
|
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A A A A A
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1 C 1 S 0.000000 0.000000 0.085017 0.000000 0.000000
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2 C 1 S 0.000000 0.000000 0.201457 0.000000 0.000000
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3 C 1 S 0.000000 0.000000 -0.686263 0.000000 0.000000
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4 C 1 X 0.000000 0.000000 0.000000 -0.100187 0.000000
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5 C 1 Y 0.008032 0.356239 0.000000 0.000000 0.046268
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6 C 1 Z 0.000000 0.000000 -0.094703 0.000000 0.000000
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7 C 1 X 0.000000 0.000000 0.000000 -0.311964 0.000000
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8 C 1 Y -0.060188 1.883263 0.000000 0.000000 0.112330
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9 C 1 Z 0.000000 0.000000 0.138648 0.000000 0.000000
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10 C 1 XX 0.000000 0.000000 0.073089 0.000000 0.000000
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11 C 1 YY 0.000000 0.000000 0.147438 0.000000 0.000000
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12 C 1 ZZ 0.000000 0.000000 -0.220527 0.000000 0.000000
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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 -0.129216 0.000000
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15 C 1 YZ -0.142787 -0.507575 0.000000 0.000000 -0.076574
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16 C 2 S 0.000000 0.000000 0.087324 0.000000 0.000000
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17 C 2 S 0.000000 0.000000 0.262307 0.000000 0.000000
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18 C 2 S 0.000000 0.000000 2.594163 0.000000 0.000000
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19 C 2 X 0.000000 0.000000 0.000000 -0.218844 0.000000
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20 C 2 Y -0.310402 -0.124167 0.000000 0.000000 0.112443
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21 C 2 Z 0.000000 0.000000 0.179963 0.000000 0.000000
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22 C 2 X 0.000000 0.000000 0.000000 -0.065042 0.000000
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23 C 2 Y 0.883030 -0.204488 0.000000 0.000000 2.926362
|
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24 C 2 Z 0.000000 0.000000 -0.070442 0.000000 0.000000
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25 C 2 XX 0.000000 0.000000 -0.007588 0.000000 0.000000
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26 C 2 YY 0.000000 0.000000 -0.152735 0.000000 0.000000
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27 C 2 ZZ 0.000000 0.000000 0.160323 0.000000 0.000000
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28 C 2 XY 0.000000 0.000000 0.000000 0.000000 0.000000
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29 C 2 XZ 0.000000 0.000000 0.000000 0.361316 0.000000
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30 C 2 YZ 0.322847 -0.269088 0.000000 0.000000 0.250310
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33 C 3 S -0.371556 0.744996 -0.217360 0.000000 -0.636106
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34 C 3 X 0.000000 0.000000 0.000000 -0.112658 0.000000
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35 C 3 Y 0.072015 -0.169187 0.031767 0.000000 0.240083
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36 C 3 Z -0.005256 0.065685 0.100401 0.000000 0.280813
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37 C 3 X 0.000000 0.000000 0.000000 -0.156468 0.000000
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38 C 3 Y 0.029337 0.084970 0.917181 0.000000 0.109333
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39 C 3 Z -0.132918 0.725578 1.459397 0.000000 2.063681
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40 C 3 XX 0.046665 -0.133165 -0.096800 0.000000 -0.378369
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41 C 3 YY 0.109749 -0.161601 -0.165523 0.000000 0.084043
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48 C 4 S 0.371556 -0.744996 -0.217360 0.000000 0.636106
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49 C 4 X 0.000000 0.000000 0.000000 -0.112658 0.000000
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50 C 4 Y 0.072015 -0.169187 -0.031767 0.000000 0.240083
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51 C 4 Z 0.005256 -0.065685 0.100401 0.000000 -0.280813
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52 C 4 X 0.000000 0.000000 0.000000 -0.156468 0.000000
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53 C 4 Y 0.029337 0.084970 -0.917181 0.000000 0.109333
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55 C 4 XX -0.046665 0.133165 -0.096800 0.000000 0.378369
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56 C 4 YY -0.109749 0.161601 -0.165523 0.000000 -0.084043
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57 C 4 ZZ 0.156414 -0.294767 0.262323 0.000000 -0.294326
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60 C 4 YZ 0.245468 -0.020340 0.249229 0.000000 -0.138084
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61 N 5 S -0.046713 0.227196 0.015930 0.000000 0.146365
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62 N 5 S -0.092776 0.393706 -0.013073 0.000000 0.267811
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63 N 5 S 0.349197 -2.758067 -0.925498 0.000000 -1.884949
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64 N 5 X 0.000000 0.000000 0.000000 -0.079590 0.000000
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65 N 5 Y 0.118654 0.329793 0.142425 0.000000 0.155568
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66 N 5 Z -0.403091 0.153480 0.120209 0.000000 0.212092
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67 N 5 X 0.000000 0.000000 0.000000 0.264325 0.000000
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68 N 5 Y -0.273082 0.249267 -0.388261 0.000000 -0.157973
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69 N 5 Z 0.471057 -0.045633 0.391866 0.000000 0.445091
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70 N 5 XX 0.038320 -0.038093 0.037490 0.000000 -0.065770
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71 N 5 YY -0.044205 0.014121 -0.054393 0.000000 0.050802
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72 N 5 ZZ 0.005886 0.023972 0.016903 0.000000 0.014968
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74 N 5 XZ 0.000000 0.000000 0.000000 0.021012 0.000000
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75 N 5 YZ -0.059258 -0.047202 -0.058626 0.000000 0.004687
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76 N 6 S 0.046713 -0.227196 0.015930 0.000000 -0.146365
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77 N 6 S 0.092776 -0.393706 -0.013073 0.000000 -0.267811
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78 N 6 S -0.349197 2.758067 -0.925498 0.000000 1.884949
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79 N 6 X 0.000000 0.000000 0.000000 -0.079590 0.000000
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80 N 6 Y 0.118654 0.329793 -0.142425 0.000000 0.155568
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81 N 6 Z 0.403091 -0.153480 0.120209 0.000000 -0.212092
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82 N 6 X 0.000000 0.000000 0.000000 0.264325 0.000000
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83 N 6 Y -0.273082 0.249267 0.388261 0.000000 -0.157973
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84 N 6 Z -0.471057 0.045633 0.391866 0.000000 -0.445091
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85 N 6 XX -0.038320 0.038093 0.037490 0.000000 0.065770
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86 N 6 YY 0.044205 -0.014121 -0.054393 0.000000 -0.050802
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87 N 6 ZZ -0.005886 -0.023972 0.016903 0.000000 -0.014968
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90 N 6 YZ -0.059258 -0.047202 0.058626 0.000000 0.004687
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91 H 7 S 0.000000 0.000000 0.211343 0.000000 0.000000
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92 H 7 S 0.000000 0.000000 -0.076347 0.000000 0.000000
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93 H 7 X 0.000000 0.000000 0.000000 0.423150 0.000000
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94 H 7 Y -0.515664 -0.645601 0.000000 0.000000 -0.001152
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95 H 7 Z 0.000000 0.000000 0.113511 0.000000 0.000000
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96 H 8 S 0.000000 0.000000 -0.406784 0.000000 0.000000
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97 H 8 S 0.000000 0.000000 0.041504 0.000000 0.000000
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98 H 8 X 0.000000 0.000000 0.000000 0.669707 0.000000
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99 H 8 Y -0.254216 0.252386 0.000000 0.000000 -0.797461
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100 H 8 Z 0.000000 0.000000 0.007851 0.000000 0.000000
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101 H 9 S 0.104808 0.009402 -0.082437 0.000000 0.091825
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102 H 9 S -0.104732 0.013849 -0.021522 0.000000 0.243813
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103 H 9 X 0.000000 0.000000 0.000000 0.547990 0.000000
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104 H 9 Y 0.169385 -0.023037 -0.350653 0.000000 -0.207782
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105 H 9 Z 0.293449 -0.186928 -0.514826 0.000000 -0.122755
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106 H 10 S -0.104808 -0.009402 -0.082437 0.000000 -0.091825
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107 H 10 S 0.104732 -0.013849 -0.021522 0.000000 -0.243813
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108 H 10 X 0.000000 0.000000 0.000000 0.547990 0.000000
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109 H 10 Y 0.169385 -0.023037 0.350653 0.000000 -0.207782
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110 H 10 Z -0.293449 0.186928 -0.514826 0.000000 0.122755
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|
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76 77 78 79 80
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1.9301 1.9355 1.9889 1.9896 2.0451
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A A A A A
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1 C 1 S -0.249002 0.000000 0.000000 0.000000 -0.029829
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2 C 1 S -0.489348 0.000000 0.000000 0.000000 -0.088150
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4 C 1 X 0.000000 0.000000 -0.199755 0.000000 0.000000
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5 C 1 Y 0.000000 -0.098071 0.000000 0.000000 0.000000
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6 C 1 Z -0.011070 0.000000 0.000000 0.000000 0.148247
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7 C 1 X 0.000000 0.000000 -0.412106 0.000000 0.000000
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8 C 1 Y 0.000000 0.116811 0.000000 0.000000 0.000000
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9 C 1 Z -0.037602 0.000000 0.000000 0.000000 1.397854
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10 C 1 XX -0.429209 0.000000 0.000000 0.000000 0.086887
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11 C 1 YY -0.160392 0.000000 0.000000 0.000000 -0.112289
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12 C 1 ZZ 0.589601 0.000000 0.000000 0.000000 0.025402
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13 C 1 XY 0.000000 0.000000 0.000000 -0.180087 0.000000
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14 C 1 XZ 0.000000 0.000000 -0.585275 0.000000 0.000000
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15 C 1 YZ 0.000000 0.125543 0.000000 0.000000 0.000000
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16 C 2 S 0.321280 0.000000 0.000000 0.000000 -0.484263
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17 C 2 S 0.706373 0.000000 0.000000 0.000000 -0.911858
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18 C 2 S 0.169006 0.000000 0.000000 0.000000 4.466606
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19 C 2 X 0.000000 0.000000 0.049193 0.000000 0.000000
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20 C 2 Y 0.000000 -0.170692 0.000000 0.000000 0.000000
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21 C 2 Z 0.208414 0.000000 0.000000 0.000000 -0.226308
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22 C 2 X 0.000000 0.000000 0.194636 0.000000 0.000000
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23 C 2 Y 0.000000 2.289603 0.000000 0.000000 0.000000
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24 C 2 Z 0.013129 0.000000 0.000000 0.000000 3.309816
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25 C 2 XX 0.264325 0.000000 0.000000 0.000000 -0.382948
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26 C 2 YY 0.166230 0.000000 0.000000 0.000000 0.442877
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27 C 2 ZZ -0.430555 0.000000 0.000000 0.000000 -0.059929
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28 C 2 XY 0.000000 0.000000 0.000000 0.269452 0.000000
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29 C 2 XZ 0.000000 0.000000 -0.344651 0.000000 0.000000
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30 C 2 YZ 0.000000 0.209023 0.000000 0.000000 0.000000
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31 C 3 S 0.086064 0.142412 0.000000 0.000000 -0.094661
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32 C 3 S 0.168051 0.274373 0.000000 0.000000 -0.185814
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33 C 3 S -0.608561 -1.666413 0.000000 0.000000 -3.142353
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34 C 3 X 0.000000 0.000000 0.032025 -0.201028 0.000000
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35 C 3 Y 0.057326 0.088661 0.000000 0.000000 0.279748
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36 C 3 Z 0.131921 0.014076 0.000000 0.000000 0.074222
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37 C 3 X 0.000000 0.000000 -0.157835 -0.293862 0.000000
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38 C 3 Y 0.380742 -0.110696 0.000000 0.000000 1.369733
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39 C 3 Z -0.087971 1.440287 0.000000 0.000000 -0.674484
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40 C 3 XX 0.174428 0.223099 0.000000 0.000000 -0.192936
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41 C 3 YY -0.162973 -0.360179 0.000000 0.000000 -0.003898
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42 C 3 ZZ -0.011455 0.137080 0.000000 0.000000 0.196833
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43 C 3 XY 0.000000 0.000000 0.040035 -0.365105 0.000000
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44 C 3 XZ 0.000000 0.000000 -0.177776 0.210506 0.000000
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45 C 3 YZ -0.052885 0.264861 0.000000 0.000000 0.151461
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46 C 4 S 0.086064 -0.142412 0.000000 0.000000 -0.094661
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47 C 4 S 0.168051 -0.274373 0.000000 0.000000 -0.185814
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48 C 4 S -0.608561 1.666413 0.000000 0.000000 -3.142353
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49 C 4 X 0.000000 0.000000 0.032025 0.201028 0.000000
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50 C 4 Y -0.057326 0.088661 0.000000 0.000000 -0.279748
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51 C 4 Z 0.131921 -0.014076 0.000000 0.000000 0.074222
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52 C 4 X 0.000000 0.000000 -0.157835 0.293862 0.000000
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53 C 4 Y -0.380742 -0.110696 0.000000 0.000000 -1.369733
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54 C 4 Z -0.087971 -1.440287 0.000000 0.000000 -0.674484
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55 C 4 XX 0.174428 -0.223099 0.000000 0.000000 -0.192936
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56 C 4 YY -0.162973 0.360179 0.000000 0.000000 -0.003898
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57 C 4 ZZ -0.011455 -0.137080 0.000000 0.000000 0.196833
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58 C 4 XY 0.000000 0.000000 -0.040035 -0.365105 0.000000
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59 C 4 XZ 0.000000 0.000000 -0.177776 -0.210506 0.000000
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60 C 4 YZ 0.052885 0.264861 0.000000 0.000000 -0.151461
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61 N 5 S -0.000461 0.200190 0.000000 0.000000 -0.559741
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62 N 5 S -0.011152 0.428825 0.000000 0.000000 -1.161008
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63 N 5 S -0.191496 -1.161895 0.000000 0.000000 3.419920
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64 N 5 X 0.000000 0.000000 -0.125101 -0.090858 0.000000
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65 N 5 Y 0.042456 -0.320241 0.000000 0.000000 -0.056377
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66 N 5 Z 0.288610 0.133838 0.000000 0.000000 0.218539
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67 N 5 X 0.000000 0.000000 0.337152 0.227872 0.000000
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68 N 5 Y 0.101690 0.395648 0.000000 0.000000 -0.885870
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69 N 5 Z -0.525448 0.067619 0.000000 0.000000 -0.669879
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70 N 5 XX -0.075554 0.053442 0.000000 0.000000 0.155358
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71 N 5 YY 0.052575 -0.150532 0.000000 0.000000 -0.101860
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72 N 5 ZZ 0.022979 0.097089 0.000000 0.000000 -0.053499
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73 N 5 XY 0.000000 0.000000 -0.157169 -0.176300 0.000000
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74 N 5 XZ 0.000000 0.000000 -0.118771 -0.171649 0.000000
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75 N 5 YZ 0.165708 -0.216706 0.000000 0.000000 -0.127759
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76 N 6 S -0.000461 -0.200190 0.000000 0.000000 -0.559741
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77 N 6 S -0.011152 -0.428825 0.000000 0.000000 -1.161008
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78 N 6 S -0.191496 1.161895 0.000000 0.000000 3.419920
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79 N 6 X 0.000000 0.000000 -0.125101 0.090858 0.000000
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80 N 6 Y -0.042456 -0.320241 0.000000 0.000000 0.056377
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81 N 6 Z 0.288610 -0.133838 0.000000 0.000000 0.218539
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82 N 6 X 0.000000 0.000000 0.337152 -0.227872 0.000000
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83 N 6 Y -0.101690 0.395648 0.000000 0.000000 0.885870
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84 N 6 Z -0.525448 -0.067619 0.000000 0.000000 -0.669879
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85 N 6 XX -0.075554 -0.053442 0.000000 0.000000 0.155358
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86 N 6 YY 0.052575 0.150532 0.000000 0.000000 -0.101860
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87 N 6 ZZ 0.022979 -0.097089 0.000000 0.000000 -0.053499
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88 N 6 XY 0.000000 0.000000 0.157169 -0.176300 0.000000
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89 N 6 XZ 0.000000 0.000000 -0.118771 0.171649 0.000000
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90 N 6 YZ -0.165708 -0.216706 0.000000 0.000000 0.127759
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91 H 7 S -0.594753 0.000000 0.000000 0.000000 -0.111681
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92 H 7 S 0.096173 0.000000 0.000000 0.000000 -0.318023
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93 H 7 X 0.000000 0.000000 0.953852 0.000000 0.000000
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94 H 7 Y 0.000000 0.068406 0.000000 0.000000 0.000000
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95 H 7 Z -0.308458 0.000000 0.000000 0.000000 0.031425
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96 H 8 S 0.271703 0.000000 0.000000 0.000000 0.321589
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97 H 8 S -0.127436 0.000000 0.000000 0.000000 0.779688
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98 H 8 X 0.000000 0.000000 -0.486942 0.000000 0.000000
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99 H 8 Y 0.000000 -0.235146 0.000000 0.000000 0.000000
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100 H 8 Z -0.247517 0.000000 0.000000 0.000000 -0.259196
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101 H 9 S 0.019823 0.661637 0.000000 0.000000 0.004640
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102 H 9 S -0.123588 0.124725 0.000000 0.000000 -0.340020
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103 H 9 X 0.000000 0.000000 -0.085019 0.728401 0.000000
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104 H 9 Y 0.002763 0.140229 0.000000 0.000000 0.074160
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105 H 9 Z -0.199129 -0.260928 0.000000 0.000000 -0.143825
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106 H 10 S 0.019823 -0.661637 0.000000 0.000000 0.004640
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107 H 10 S -0.123588 -0.124725 0.000000 0.000000 -0.340020
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108 H 10 X 0.000000 0.000000 -0.085019 -0.728401 0.000000
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109 H 10 Y -0.002763 0.140229 0.000000 0.000000 -0.074160
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110 H 10 Z -0.199129 0.260928 0.000000 0.000000 -0.143825
|
|
|
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81 82 83 84 85
|
|
2.1037 2.1414 2.1489 2.2512 2.2653
|
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A A A A A
|
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1 C 1 S 0.000000 0.407238 0.000000 0.000000 -0.263409
|
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2 C 1 S 0.000000 0.759070 0.000000 0.000000 -0.488042
|
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3 C 1 S 0.000000 -1.328792 0.000000 0.000000 1.411937
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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 0.000000 0.000000 0.015778 0.311678 0.000000
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6 C 1 Z 0.000000 -0.056140 0.000000 0.000000 -0.112011
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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 0.000000 0.000000 0.025017 0.542488 0.000000
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9 C 1 Z 0.000000 1.439310 0.000000 0.000000 -1.158586
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10 C 1 XX 0.000000 0.717648 0.000000 0.000000 -0.359429
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11 C 1 YY 0.000000 -0.533274 0.000000 0.000000 0.184148
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12 C 1 ZZ 0.000000 -0.184374 0.000000 0.000000 0.175280
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13 C 1 XY 0.369635 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 0.000000 0.000000 -0.126912 -0.301637 0.000000
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16 C 2 S 0.000000 0.075957 0.000000 0.000000 -0.359335
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17 C 2 S 0.000000 0.274695 0.000000 0.000000 -0.622899
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18 C 2 S 0.000000 0.155368 0.000000 0.000000 5.927198
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19 C 2 X 0.000000 0.000000 0.000000 0.000000 0.000000
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20 C 2 Y 0.000000 0.000000 0.717255 0.732561 0.000000
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21 C 2 Z 0.000000 0.297075 0.000000 0.000000 0.646271
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22 C 2 X 0.000000 0.000000 0.000000 0.000000 0.000000
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23 C 2 Y 0.000000 0.000000 2.103971 2.034985 0.000000
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24 C 2 Z 0.000000 -0.261071 0.000000 0.000000 2.644811
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25 C 2 XX 0.000000 -0.654767 0.000000 0.000000 -0.704807
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26 C 2 YY 0.000000 0.679346 0.000000 0.000000 0.232823
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27 C 2 ZZ 0.000000 -0.024579 0.000000 0.000000 0.471985
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28 C 2 XY 1.056466 0.000000 0.000000 0.000000 0.000000
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29 C 2 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
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30 C 2 YZ 0.000000 0.000000 0.861776 0.089746 0.000000
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31 C 3 S 0.000000 -0.230495 0.030469 0.376388 0.286098
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32 C 3 S 0.000000 -0.488408 -0.058797 0.704009 0.510812
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33 C 3 S 0.000000 0.686819 -1.796707 -3.302043 -3.761103
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34 C 3 X -0.178445 0.000000 0.000000 0.000000 0.000000
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35 C 3 Y 0.000000 0.404284 0.297414 0.121266 0.459293
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36 C 3 Z 0.000000 0.313299 0.186206 0.101903 0.010294
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37 C 3 X -0.133869 0.000000 0.000000 0.000000 0.000000
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38 C 3 Y 0.000000 -0.706379 1.329887 1.621425 2.071544
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39 C 3 Z 0.000000 0.811424 1.062661 0.105388 -0.202052
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40 C 3 XX 0.000000 0.072293 0.511423 0.539620 0.494671
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41 C 3 YY 0.000000 -0.292855 -0.090385 -0.593488 -0.404872
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42 C 3 ZZ 0.000000 0.220561 -0.421039 0.053868 -0.089799
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43 C 3 XY 0.603050 0.000000 0.000000 0.000000 0.000000
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44 C 3 XZ 0.362625 0.000000 0.000000 0.000000 0.000000
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45 C 3 YZ 0.000000 -0.347069 -0.234757 -0.373104 -0.114938
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46 C 4 S 0.000000 -0.230495 -0.030469 -0.376388 0.286098
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47 C 4 S 0.000000 -0.488408 0.058797 -0.704009 0.510812
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48 C 4 S 0.000000 0.686819 1.796707 3.302043 -3.761103
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49 C 4 X 0.178445 0.000000 0.000000 0.000000 0.000000
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50 C 4 Y 0.000000 -0.404284 0.297414 0.121266 -0.459293
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51 C 4 Z 0.000000 0.313299 -0.186206 -0.101903 0.010294
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52 C 4 X 0.133869 0.000000 0.000000 0.000000 0.000000
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53 C 4 Y 0.000000 0.706379 1.329887 1.621425 -2.071544
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54 C 4 Z 0.000000 0.811424 -1.062661 -0.105388 -0.202052
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55 C 4 XX 0.000000 0.072293 -0.511423 -0.539620 0.494671
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56 C 4 YY 0.000000 -0.292855 0.090385 0.593488 -0.404872
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57 C 4 ZZ 0.000000 0.220561 0.421039 -0.053868 -0.089799
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58 C 4 XY 0.603050 0.000000 0.000000 0.000000 0.000000
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91 92 93 94 95
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2.5116 2.5725 2.6782 2.7466 2.8080
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|
|
89 N 6 XZ 0.000000 0.000000 -0.503751 0.000000 0.000000
|
|
90 N 6 YZ -0.081073 -0.158990 0.000000 0.152242 -0.012044
|
|
91 H 7 S -0.629449 0.000000 0.000000 0.275804 -0.411586
|
|
92 H 7 S -0.490358 0.000000 0.000000 0.306951 -0.099697
|
|
93 H 7 X 0.000000 0.000000 -0.256115 0.000000 0.000000
|
|
94 H 7 Y 0.000000 0.527634 0.000000 0.000000 0.000000
|
|
95 H 7 Z 0.879840 0.000000 0.000000 -0.181045 0.444335
|
|
96 H 8 S -0.113729 0.000000 0.000000 -1.288961 0.385634
|
|
97 H 8 S -0.216446 0.000000 0.000000 -0.469175 0.501310
|
|
98 H 8 X 0.000000 0.000000 0.253537 0.000000 0.000000
|
|
99 H 8 Y 0.000000 0.068430 0.000000 0.000000 0.000000
|
|
100 H 8 Z -0.010021 0.000000 0.000000 -1.278771 0.356529
|
|
101 H 9 S -0.405871 0.335171 0.000000 -0.311728 0.665690
|
|
102 H 9 S -0.222887 0.274069 0.000000 -0.228118 0.062820
|
|
103 H 9 X 0.000000 0.000000 -0.205870 0.000000 0.000000
|
|
104 H 9 Y 0.425062 -0.397299 0.000000 0.127250 -0.845141
|
|
105 H 9 Z -0.387348 0.225730 0.000000 -0.282082 -0.034903
|
|
106 H 10 S -0.405871 -0.335171 0.000000 -0.311728 0.665690
|
|
107 H 10 S -0.222887 -0.274069 0.000000 -0.228118 0.062820
|
|
108 H 10 X 0.000000 0.000000 -0.205870 0.000000 0.000000
|
|
109 H 10 Y -0.425062 -0.397299 0.000000 -0.127250 0.845141
|
|
110 H 10 Z -0.387348 -0.225730 0.000000 -0.282082 -0.034903
|
|
|
|
96 97 98 99 100
|
|
2.8887 2.8972 3.0227 3.0678 3.1341
|
|
A A A A A
|
|
1 C 1 S 0.000000 0.000000 -0.195731 0.000000 0.446131
|
|
2 C 1 S 0.000000 0.000000 -0.505439 0.000000 1.078148
|
|
3 C 1 S 0.000000 0.000000 -1.744105 0.000000 2.745577
|
|
4 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
5 C 1 Y 0.000000 -0.649517 0.000000 0.080831 0.000000
|
|
6 C 1 Z 0.000000 0.000000 -0.637717 0.000000 -0.084040
|
|
7 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
8 C 1 Y 0.000000 -1.034441 0.000000 -0.112829 0.000000
|
|
9 C 1 Z 0.000000 0.000000 0.142279 0.000000 -0.407155
|
|
10 C 1 XX 0.000000 0.000000 0.557054 0.000000 -0.502574
|
|
11 C 1 YY 0.000000 0.000000 0.259839 0.000000 -0.123705
|
|
12 C 1 ZZ 0.000000 0.000000 -0.816893 0.000000 0.626279
|
|
13 C 1 XY 0.749148 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 0.000000 0.079763 0.000000 0.142063 0.000000
|
|
16 C 2 S 0.000000 0.000000 -0.133295 0.000000 -0.160294
|
|
17 C 2 S 0.000000 0.000000 -0.206051 0.000000 -0.312741
|
|
18 C 2 S 0.000000 0.000000 2.171615 0.000000 -0.064902
|
|
19 C 2 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
20 C 2 Y 0.000000 -0.229702 0.000000 -0.184966 0.000000
|
|
21 C 2 Z 0.000000 0.000000 -0.069898 0.000000 -0.385395
|
|
22 C 2 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
23 C 2 Y 0.000000 1.781652 0.000000 0.804578 0.000000
|
|
24 C 2 Z 0.000000 0.000000 1.057780 0.000000 -0.157243
|
|
25 C 2 XX 0.000000 0.000000 -0.246529 0.000000 -0.120856
|
|
26 C 2 YY 0.000000 0.000000 0.291741 0.000000 -0.068386
|
|
27 C 2 ZZ 0.000000 0.000000 -0.045213 0.000000 0.189242
|
|
28 C 2 XY -0.417627 0.000000 0.000000 0.000000 0.000000
|
|
29 C 2 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
30 C 2 YZ 0.000000 -0.938621 0.000000 -0.995901 0.000000
|
|
31 C 3 S 0.000000 0.241200 -0.226511 0.381514 -0.028802
|
|
32 C 3 S 0.000000 0.399648 -0.566727 0.849808 -0.078220
|
|
33 C 3 S 0.000000 -2.267685 -2.410162 0.551419 -0.051104
|
|
34 C 3 X -0.040187 0.000000 0.000000 0.000000 0.000000
|
|
35 C 3 Y 0.000000 -0.721568 0.005803 0.178996 0.004633
|
|
36 C 3 Z 0.000000 -0.003750 -0.438841 -0.207067 -0.216413
|
|
37 C 3 X 0.009929 0.000000 0.000000 0.000000 0.000000
|
|
38 C 3 Y 0.000000 0.727407 0.533069 0.388143 -0.242352
|
|
39 C 3 Z 0.000000 0.989024 -0.592388 0.696037 -0.220250
|
|
40 C 3 XX 0.000000 0.438921 0.324313 -0.301965 0.003770
|
|
41 C 3 YY 0.000000 -0.000575 0.120544 0.892239 0.320061
|
|
42 C 3 ZZ 0.000000 -0.438346 -0.444856 -0.590274 -0.323831
|
|
43 C 3 XY -0.223877 0.000000 0.000000 0.000000 0.000000
|
|
44 C 3 XZ -0.443155 0.000000 0.000000 0.000000 0.000000
|
|
45 C 3 YZ 0.000000 0.489183 0.053092 -0.374479 0.268788
|
|
46 C 4 S 0.000000 -0.241200 -0.226511 -0.381514 -0.028802
|
|
47 C 4 S 0.000000 -0.399648 -0.566727 -0.849808 -0.078220
|
|
48 C 4 S 0.000000 2.267685 -2.410162 -0.551419 -0.051104
|
|
49 C 4 X 0.040187 0.000000 0.000000 0.000000 0.000000
|
|
50 C 4 Y 0.000000 -0.721568 -0.005803 0.178996 -0.004633
|
|
51 C 4 Z 0.000000 0.003750 -0.438841 0.207067 -0.216413
|
|
52 C 4 X -0.009929 0.000000 0.000000 0.000000 0.000000
|
|
53 C 4 Y 0.000000 0.727407 -0.533069 0.388143 0.242352
|
|
54 C 4 Z 0.000000 -0.989024 -0.592388 -0.696037 -0.220250
|
|
55 C 4 XX 0.000000 -0.438921 0.324313 0.301965 0.003770
|
|
56 C 4 YY 0.000000 0.000575 0.120544 -0.892239 0.320061
|
|
57 C 4 ZZ 0.000000 0.438346 -0.444856 0.590274 -0.323831
|
|
58 C 4 XY -0.223877 0.000000 0.000000 0.000000 0.000000
|
|
59 C 4 XZ 0.443155 0.000000 0.000000 0.000000 0.000000
|
|
60 C 4 YZ 0.000000 0.489183 -0.053092 -0.374479 -0.268788
|
|
61 N 5 S 0.000000 -0.113368 -0.327018 0.356442 0.308029
|
|
62 N 5 S 0.000000 -0.184899 -0.586531 0.721227 0.600426
|
|
63 N 5 S 0.000000 1.217733 2.736704 -1.299151 -1.497649
|
|
64 N 5 X -0.024103 0.000000 0.000000 0.000000 0.000000
|
|
65 N 5 Y 0.000000 0.012247 -0.033064 -0.020030 -0.051318
|
|
66 N 5 Z 0.000000 -0.237072 -0.176732 -0.248627 -0.100796
|
|
67 N 5 X -0.058763 0.000000 0.000000 0.000000 0.000000
|
|
68 N 5 Y 0.000000 -0.929434 -0.444245 0.091870 1.075163
|
|
69 N 5 Z 0.000000 0.520084 -1.049544 0.617384 -0.523104
|
|
70 N 5 XX 0.000000 -0.359392 -0.516036 0.266225 0.310142
|
|
71 N 5 YY 0.000000 0.339757 -0.172795 -0.069135 -0.762547
|
|
72 N 5 ZZ 0.000000 0.019635 0.688832 -0.197090 0.452405
|
|
73 N 5 XY 0.477864 0.000000 0.000000 0.000000 0.000000
|
|
74 N 5 XZ -0.682913 0.000000 0.000000 0.000000 0.000000
|
|
75 N 5 YZ 0.000000 -0.140883 0.135282 -0.130057 0.364764
|
|
76 N 6 S 0.000000 0.113368 -0.327018 -0.356442 0.308029
|
|
77 N 6 S 0.000000 0.184899 -0.586531 -0.721227 0.600426
|
|
78 N 6 S 0.000000 -1.217733 2.736704 1.299151 -1.497649
|
|
79 N 6 X 0.024103 0.000000 0.000000 0.000000 0.000000
|
|
80 N 6 Y 0.000000 0.012247 0.033064 -0.020030 0.051318
|
|
81 N 6 Z 0.000000 0.237072 -0.176732 0.248627 -0.100796
|
|
82 N 6 X 0.058763 0.000000 0.000000 0.000000 0.000000
|
|
83 N 6 Y 0.000000 -0.929434 0.444245 0.091870 -1.075163
|
|
84 N 6 Z 0.000000 -0.520084 -1.049544 -0.617384 -0.523104
|
|
85 N 6 XX 0.000000 0.359392 -0.516036 -0.266225 0.310142
|
|
86 N 6 YY 0.000000 -0.339757 -0.172795 0.069135 -0.762547
|
|
87 N 6 ZZ 0.000000 -0.019635 0.688832 0.197090 0.452405
|
|
88 N 6 XY 0.477864 0.000000 0.000000 0.000000 0.000000
|
|
89 N 6 XZ 0.682913 0.000000 0.000000 0.000000 0.000000
|
|
90 N 6 YZ 0.000000 -0.140883 -0.135282 -0.130057 -0.364764
|
|
91 H 7 S 0.000000 0.000000 1.108266 0.000000 -0.811305
|
|
92 H 7 S 0.000000 0.000000 0.438896 0.000000 -0.180582
|
|
93 H 7 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
94 H 7 Y 0.000000 0.110837 0.000000 -0.107222 0.000000
|
|
95 H 7 Z 0.000000 0.000000 -1.008420 0.000000 0.591616
|
|
96 H 8 S 0.000000 0.000000 -0.035197 0.000000 -0.261892
|
|
97 H 8 S 0.000000 0.000000 0.108875 0.000000 -0.157234
|
|
98 H 8 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
99 H 8 Y 0.000000 -0.595048 0.000000 -0.565455 0.000000
|
|
100 H 8 Z 0.000000 0.000000 -0.111195 0.000000 -0.215516
|
|
101 H 9 S 0.000000 0.732331 0.193213 -0.883025 -0.008061
|
|
102 H 9 S 0.000000 0.215622 0.007186 -0.218761 -0.016274
|
|
103 H 9 X 0.012522 0.000000 0.000000 0.000000 0.000000
|
|
104 H 9 Y 0.000000 -0.662704 -0.206198 0.532769 -0.035329
|
|
105 H 9 Z 0.000000 0.029327 0.006481 -0.586794 -0.202768
|
|
106 H 10 S 0.000000 -0.732331 0.193213 0.883025 -0.008061
|
|
107 H 10 S 0.000000 -0.215622 0.007186 0.218761 -0.016274
|
|
108 H 10 X -0.012522 0.000000 0.000000 0.000000 0.000000
|
|
109 H 10 Y 0.000000 -0.662704 0.206198 0.532769 0.035329
|
|
110 H 10 Z 0.000000 -0.029327 0.006481 0.586794 -0.202768
|
|
|
|
101 102 103 104
|
|
3.2130 3.2757 3.3001 3.7717
|
|
A A A A
|
|
1 C 1 S 0.000000 -0.058137 0.000000 -0.069321
|
|
2 C 1 S 0.000000 -0.164836 0.000000 -0.070344
|
|
3 C 1 S 0.000000 -0.239288 0.000000 0.152593
|
|
4 C 1 X 0.000000 0.000000 0.000000 0.000000
|
|
5 C 1 Y 0.844308 0.000000 -0.087334 0.000000
|
|
6 C 1 Z 0.000000 0.558916 0.000000 -0.114131
|
|
7 C 1 X 0.000000 0.000000 0.000000 0.000000
|
|
8 C 1 Y 0.948014 0.000000 0.011010 0.000000
|
|
9 C 1 Z 0.000000 0.324177 0.000000 -0.217606
|
|
10 C 1 XX 0.000000 0.057723 0.000000 -0.192607
|
|
11 C 1 YY 0.000000 -1.056464 0.000000 0.828694
|
|
12 C 1 ZZ 0.000000 0.998741 0.000000 -0.636087
|
|
13 C 1 XY 0.000000 0.000000 0.000000 0.000000
|
|
14 C 1 XZ 0.000000 0.000000 0.000000 0.000000
|
|
15 C 1 YZ -0.347282 0.000000 0.984391 0.000000
|
|
16 C 2 S 0.000000 0.185624 0.000000 -0.135275
|
|
17 C 2 S 0.000000 0.462479 0.000000 -0.200782
|
|
18 C 2 S 0.000000 1.477930 0.000000 1.864782
|
|
19 C 2 X 0.000000 0.000000 0.000000 0.000000
|
|
20 C 2 Y -0.558009 0.000000 -0.212719 0.000000
|
|
21 C 2 Z 0.000000 -0.192043 0.000000 -0.494196
|
|
22 C 2 X 0.000000 0.000000 0.000000 0.000000
|
|
23 C 2 Y 0.219027 0.000000 0.443090 0.000000
|
|
24 C 2 Z 0.000000 0.213897 0.000000 0.188357
|
|
25 C 2 XX 0.000000 -0.356651 0.000000 -0.320590
|
|
26 C 2 YY 0.000000 -0.640533 0.000000 -1.256663
|
|
27 C 2 ZZ 0.000000 0.997184 0.000000 1.577253
|
|
28 C 2 XY 0.000000 0.000000 0.000000 0.000000
|
|
29 C 2 XZ 0.000000 0.000000 0.000000 0.000000
|
|
30 C 2 YZ -0.501241 0.000000 0.216463 0.000000
|
|
31 C 3 S -0.019907 -0.024607 0.061997 0.039465
|
|
32 C 3 S -0.062936 -0.141348 0.181719 0.068028
|
|
33 C 3 S -0.514370 -1.409288 0.439205 -0.933103
|
|
34 C 3 X 0.000000 0.000000 0.000000 0.000000
|
|
35 C 3 Y -0.268043 -0.332714 -0.053965 -0.297632
|
|
36 C 3 Z -0.242788 -0.060952 0.569383 0.085026
|
|
37 C 3 X 0.000000 0.000000 0.000000 0.000000
|
|
38 C 3 Y -0.155506 0.093710 -0.044058 0.267032
|
|
39 C 3 Z 0.073293 -0.100081 0.839155 0.230550
|
|
40 C 3 XX 0.043445 0.383566 -0.098300 0.086743
|
|
41 C 3 YY 0.324164 -0.735571 -0.333084 -0.792331
|
|
42 C 3 ZZ -0.367608 0.352005 0.431384 0.705587
|
|
43 C 3 XY 0.000000 0.000000 0.000000 0.000000
|
|
44 C 3 XZ 0.000000 0.000000 0.000000 0.000000
|
|
45 C 3 YZ 0.728421 0.135077 0.410063 1.073912
|
|
46 C 4 S 0.019907 -0.024607 -0.061997 0.039465
|
|
47 C 4 S 0.062936 -0.141348 -0.181719 0.068028
|
|
48 C 4 S 0.514370 -1.409288 -0.439205 -0.933103
|
|
49 C 4 X 0.000000 0.000000 0.000000 0.000000
|
|
50 C 4 Y -0.268043 0.332714 -0.053965 0.297632
|
|
51 C 4 Z 0.242788 -0.060952 -0.569383 0.085026
|
|
52 C 4 X 0.000000 0.000000 0.000000 0.000000
|
|
53 C 4 Y -0.155506 -0.093710 -0.044058 -0.267032
|
|
54 C 4 Z -0.073293 -0.100081 -0.839155 0.230550
|
|
55 C 4 XX -0.043445 0.383566 0.098300 0.086743
|
|
56 C 4 YY -0.324164 -0.735571 0.333084 -0.792331
|
|
57 C 4 ZZ 0.367608 0.352005 -0.431384 0.705587
|
|
58 C 4 XY 0.000000 0.000000 0.000000 0.000000
|
|
59 C 4 XZ 0.000000 0.000000 0.000000 0.000000
|
|
60 C 4 YZ 0.728421 -0.135077 0.410063 -1.073912
|
|
61 N 5 S 0.133568 -0.085842 0.251558 -0.184768
|
|
62 N 5 S 0.252783 -0.127575 0.485384 -0.412994
|
|
63 N 5 S -0.878360 1.092654 -1.389344 -0.208123
|
|
64 N 5 X 0.000000 0.000000 0.000000 0.000000
|
|
65 N 5 Y 0.044574 -0.206506 -0.269252 0.062726
|
|
66 N 5 Z -0.120513 0.266670 0.219154 0.078301
|
|
67 N 5 X 0.000000 0.000000 0.000000 0.000000
|
|
68 N 5 Y 0.397106 -0.145017 -0.220900 -0.257646
|
|
69 N 5 Z -0.694987 -0.057748 0.632432 -0.076565
|
|
70 N 5 XX 0.112834 -0.223650 0.219888 0.084877
|
|
71 N 5 YY -0.467491 -0.060196 0.609598 0.273395
|
|
72 N 5 ZZ 0.354657 0.283847 -0.829485 -0.358271
|
|
73 N 5 XY 0.000000 0.000000 0.000000 0.000000
|
|
74 N 5 XZ 0.000000 0.000000 0.000000 0.000000
|
|
75 N 5 YZ 0.748449 -0.561640 0.288027 0.737148
|
|
76 N 6 S -0.133568 -0.085842 -0.251558 -0.184768
|
|
77 N 6 S -0.252783 -0.127575 -0.485384 -0.412994
|
|
78 N 6 S 0.878360 1.092654 1.389344 -0.208123
|
|
79 N 6 X 0.000000 0.000000 0.000000 0.000000
|
|
80 N 6 Y 0.044574 0.206506 -0.269252 -0.062726
|
|
81 N 6 Z 0.120513 0.266670 -0.219154 0.078301
|
|
82 N 6 X 0.000000 0.000000 0.000000 0.000000
|
|
83 N 6 Y 0.397106 0.145017 -0.220900 0.257646
|
|
84 N 6 Z 0.694987 -0.057748 -0.632432 -0.076565
|
|
85 N 6 XX -0.112834 -0.223650 -0.219888 0.084877
|
|
86 N 6 YY 0.467491 -0.060196 -0.609598 0.273395
|
|
87 N 6 ZZ -0.354657 0.283847 0.829485 -0.358271
|
|
88 N 6 XY 0.000000 0.000000 0.000000 0.000000
|
|
89 N 6 XZ 0.000000 0.000000 0.000000 0.000000
|
|
90 N 6 YZ 0.748449 0.561640 0.288027 -0.737148
|
|
91 H 7 S 0.000000 -0.796258 0.000000 0.397643
|
|
92 H 7 S 0.000000 -0.141760 0.000000 0.076966
|
|
93 H 7 X 0.000000 0.000000 0.000000 0.000000
|
|
94 H 7 Y -0.010056 0.000000 -0.551076 0.000000
|
|
95 H 7 Z 0.000000 0.532615 0.000000 -0.207730
|
|
96 H 8 S 0.000000 -0.934560 0.000000 -1.279184
|
|
97 H 8 S 0.000000 -0.122295 0.000000 -0.091091
|
|
98 H 8 X 0.000000 0.000000 0.000000 0.000000
|
|
99 H 8 Y -0.174987 0.000000 0.138997 0.000000
|
|
100 H 8 Z 0.000000 -0.649848 0.000000 -0.759602
|
|
101 H 9 S 0.333329 0.681701 0.380356 0.898528
|
|
102 H 9 S 0.099820 0.178219 0.125056 0.048996
|
|
103 H 9 X 0.000000 0.000000 0.000000 0.000000
|
|
104 H 9 Y -0.325424 -0.315548 -0.239445 -0.472458
|
|
105 H 9 Z -0.235591 0.466497 0.036818 0.255996
|
|
106 H 10 S -0.333329 0.681701 -0.380356 0.898528
|
|
107 H 10 S -0.099820 0.178219 -0.125056 0.048996
|
|
108 H 10 X 0.000000 0.000000 0.000000 0.000000
|
|
109 H 10 Y -0.325424 0.315548 -0.239445 0.472458
|
|
110 H 10 Z 0.235591 0.466497 -0.036818 0.255996
|
|
...... END OF RHF CALCULATION ......
|
|
STEP CPU TIME = 1.76 TOTAL CPU TIME = 4.2 ( 0.1 MIN)
|
|
TOTAL WALL CLOCK TIME= 4.5 SECONDS, CPU UTILIZATION IS 93.61%
|
|
|
|
----------------------------------------------------------------
|
|
PROPERTY VALUES FOR THE RHF SELF-CONSISTENT FIELD WAVEFUNCTION
|
|
----------------------------------------------------------------
|
|
|
|
---------------------------------------
|
|
MULLIKEN AND LOWDIN POPULATION ANALYSES
|
|
---------------------------------------
|
|
|
|
----- POPULATIONS IN EACH AO -----
|
|
MULLIKEN LOWDIN
|
|
1 C 1 S 2.00381 1.87157
|
|
2 C 1 S 0.68673 0.49515
|
|
3 C 1 S 0.33313 0.26566
|
|
4 C 1 X 0.47357 0.42971
|
|
5 C 1 Y 0.71552 0.63326
|
|
6 C 1 Z 0.74395 0.66003
|
|
7 C 1 X 0.35218 0.38965
|
|
8 C 1 Y 0.08020 0.27474
|
|
9 C 1 Z 0.17442 0.32478
|
|
10 C 1 XX 0.04301 0.08225
|
|
11 C 1 YY 0.02678 0.23167
|
|
12 C 1 ZZ 0.02757 0.21057
|
|
13 C 1 XY 0.00856 0.05846
|
|
14 C 1 XZ 0.04341 0.01296
|
|
15 C 1 YZ 0.00000 0.08845
|
|
16 C 2 S 2.00450 1.86568
|
|
17 C 2 S 0.65310 0.47629
|
|
18 C 2 S 0.48866 0.27230
|
|
19 C 2 X 0.56906 0.51288
|
|
20 C 2 Y 0.75194 0.66346
|
|
21 C 2 Z 0.72591 0.64064
|
|
22 C 2 X 0.48967 0.48889
|
|
23 C 2 Y 0.17618 0.29624
|
|
24 C 2 Z 0.24040 0.35755
|
|
25 C 2 XX 0.02022 0.08597
|
|
26 C 2 YY 0.01218 0.19014
|
|
27 C 2 ZZ 0.00965 0.19344
|
|
28 C 2 XY 0.00630 0.02356
|
|
29 C 2 XZ 0.02425 0.00980
|
|
30 C 2 YZ 0.00000 0.05992
|
|
31 C 3 S 2.00397 1.86918
|
|
32 C 3 S 0.68097 0.49011
|
|
33 C 3 S 0.37580 0.26805
|
|
34 C 3 X 0.46693 0.41796
|
|
35 C 3 Y 0.75871 0.66561
|
|
36 C 3 Z 0.73120 0.64844
|
|
37 C 3 X 0.36209 0.40026
|
|
38 C 3 Y 0.15126 0.33506
|
|
39 C 3 Z 0.13838 0.27927
|
|
40 C 3 XX 0.03258 0.08363
|
|
41 C 3 YY 0.00873 0.18609
|
|
42 C 3 ZZ 0.00929 0.19817
|
|
43 C 3 XY 0.02113 0.01754
|
|
44 C 3 XZ 0.04528 0.04404
|
|
45 C 3 YZ 0.00000 0.11204
|
|
46 C 4 S 2.00397 1.86918
|
|
47 C 4 S 0.68097 0.49011
|
|
48 C 4 S 0.37580 0.26805
|
|
49 C 4 X 0.46693 0.41796
|
|
50 C 4 Y 0.75871 0.66561
|
|
51 C 4 Z 0.73120 0.64844
|
|
52 C 4 X 0.36209 0.40026
|
|
53 C 4 Y 0.15126 0.33506
|
|
54 C 4 Z 0.13838 0.27927
|
|
55 C 4 XX 0.03258 0.08363
|
|
56 C 4 YY 0.00873 0.18609
|
|
57 C 4 ZZ 0.00929 0.19817
|
|
58 C 4 XY 0.02113 0.01754
|
|
59 C 4 XZ 0.04528 0.04404
|
|
60 C 4 YZ 0.00000 0.11204
|
|
61 N 5 S 2.00375 1.89493
|
|
62 N 5 S 0.77258 0.56550
|
|
63 N 5 S 0.78315 0.39216
|
|
64 N 5 X 0.61668 0.56394
|
|
65 N 5 Y 0.89011 0.82599
|
|
66 N 5 Z 0.79409 0.72979
|
|
67 N 5 X 0.53306 0.54304
|
|
68 N 5 Y 0.53652 0.54841
|
|
69 N 5 Z 0.38932 0.44575
|
|
70 N 5 XX 0.01515 0.14594
|
|
71 N 5 YY 0.00803 0.17843
|
|
72 N 5 ZZ 0.00671 0.19324
|
|
73 N 5 XY 0.00629 0.00858
|
|
74 N 5 XZ 0.00982 0.01165
|
|
75 N 5 YZ 0.00000 0.02449
|
|
76 N 6 S 2.00375 1.89493
|
|
77 N 6 S 0.77258 0.56550
|
|
78 N 6 S 0.78315 0.39216
|
|
79 N 6 X 0.61668 0.56394
|
|
80 N 6 Y 0.89011 0.82599
|
|
81 N 6 Z 0.79409 0.72979
|
|
82 N 6 X 0.53306 0.54304
|
|
83 N 6 Y 0.53652 0.54841
|
|
84 N 6 Z 0.38932 0.44575
|
|
85 N 6 XX 0.01515 0.14594
|
|
86 N 6 YY 0.00803 0.17843
|
|
87 N 6 ZZ 0.00671 0.19324
|
|
88 N 6 XY 0.00629 0.00858
|
|
89 N 6 XZ 0.00982 0.01165
|
|
90 N 6 YZ 0.00000 0.02449
|
|
91 H 7 S 0.76688 0.61618
|
|
92 H 7 S 0.14861 0.23672
|
|
93 H 7 X 0.00416 0.01361
|
|
94 H 7 Y 0.00220 0.00938
|
|
95 H 7 Z 0.02380 0.04576
|
|
96 H 8 S 0.75706 0.59768
|
|
97 H 8 S 0.17660 0.24150
|
|
98 H 8 X 0.00615 0.01963
|
|
99 H 8 Y 0.00359 0.01529
|
|
100 H 8 Z 0.02287 0.04195
|
|
101 H 9 S 0.76336 0.60573
|
|
102 H 9 S 0.15568 0.23657
|
|
103 H 9 X 0.00438 0.01341
|
|
104 H 9 Y 0.01979 0.03821
|
|
105 H 9 Z 0.00683 0.01712
|
|
106 H 10 S 0.76336 0.60573
|
|
107 H 10 S 0.15568 0.23657
|
|
108 H 10 X 0.00438 0.01341
|
|
109 H 10 Y 0.01979 0.03821
|
|
110 H 10 Z 0.00683 0.01712
|
|
|
|
----- MULLIKEN ATOMIC OVERLAP POPULATIONS -----
|
|
(OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2)
|
|
|
|
1 2 3 4 5
|
|
|
|
1 4.4239820
|
|
2 -0.0241816 4.9384519
|
|
3 -0.1043077 0.5201888 4.4950406
|
|
4 -0.1043077 0.5201888 -0.0530701 4.4950406
|
|
5 0.5427492 -0.0500699 0.5418414 -0.0245896 6.4668823
|
|
6 0.5427492 -0.0500699 -0.0245896 0.5418414 -0.0636046
|
|
7 0.4293707 0.0006578 0.0023676 0.0023676 -0.0291741
|
|
8 0.0001340 0.4172322 -0.0301690 -0.0301690 0.0041057
|
|
9 0.0033300 -0.0501807 0.4345008 0.0045122 -0.0223511
|
|
10 0.0033300 -0.0501807 0.0045122 0.4345008 -0.0005459
|
|
|
|
6 7 8 9 10
|
|
|
|
6 6.4668823
|
|
7 -0.0291741 0.5697411
|
|
8 0.0041057 0.0000661 0.6124106
|
|
9 -0.0005459 -0.0002893 -0.0057249 0.5869093
|
|
10 -0.0223511 -0.0002893 -0.0057249 -0.0001165 0.5869093
|
|
|
|
TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS
|
|
ATOM MULL.POP. CHARGE LOW.POP. CHARGE
|
|
1 C 5.712848 0.287152 6.028911 -0.028911
|
|
2 C 6.172037 -0.172037 6.136755 -0.136755
|
|
3 C 5.786315 0.213685 6.015452 -0.015452
|
|
4 C 5.786315 0.213685 6.015452 -0.015452
|
|
5 N 7.365243 -0.365243 7.071839 -0.071839
|
|
6 N 7.365243 -0.365243 7.071839 -0.071839
|
|
7 H 0.945644 0.054356 0.921647 0.078353
|
|
8 H 0.966266 0.033734 0.916043 0.083957
|
|
9 H 0.950044 0.049956 0.911030 0.088970
|
|
10 H 0.950044 0.049956 0.911030 0.088970
|
|
|
|
MULLIKEN SPHERICAL HARMONIC POPULATIONS
|
|
ATOM S P D F G H I TOTAL
|
|
1 C 3.02 2.54 0.15 0.00 0.00 0.00 0.00 5.71
|
|
2 C 3.15 2.95 0.07 0.00 0.00 0.00 0.00 6.17
|
|
3 C 3.06 2.61 0.12 0.00 0.00 0.00 0.00 5.79
|
|
4 C 3.06 2.61 0.12 0.00 0.00 0.00 0.00 5.79
|
|
5 N 3.56 3.76 0.05 0.00 0.00 0.00 0.00 7.37
|
|
6 N 3.56 3.76 0.05 0.00 0.00 0.00 0.00 7.37
|
|
7 H 0.92 0.03 0.00 0.00 0.00 0.00 0.00 0.95
|
|
8 H 0.93 0.03 0.00 0.00 0.00 0.00 0.00 0.97
|
|
9 H 0.92 0.03 0.00 0.00 0.00 0.00 0.00 0.95
|
|
10 H 0.92 0.03 0.00 0.00 0.00 0.00 0.00 0.95
|
|
|
|
-------------------------------
|
|
BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050
|
|
-------------------------------
|
|
|
|
BOND BOND BOND
|
|
ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER
|
|
1 2 2.656 0.084 1 5 1.336 1.492 1 6 1.336 1.492
|
|
1 7 1.081 0.988 2 3 1.388 1.434 2 4 1.388 1.434
|
|
2 8 1.078 0.979 3 5 1.336 1.491 3 6 2.728 0.066
|
|
3 9 1.082 0.992 4 5 2.728 0.066 4 6 1.336 1.491
|
|
4 10 1.082 0.992
|
|
|
|
TOTAL BONDED FREE
|
|
ATOM VALENCE VALENCE VALENCE
|
|
1 C 4.044 4.044 -0.000
|
|
2 C 3.932 3.932 0.000
|
|
3 C 3.981 3.981 -0.000
|
|
4 C 3.981 3.981 0.000
|
|
5 N 3.073 3.073 0.000
|
|
6 N 3.073 3.073 -0.000
|
|
7 H 0.996 0.996 0.000
|
|
8 H 0.991 0.991 0.000
|
|
9 H 0.988 0.988 0.000
|
|
10 H 0.988 0.988 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 -2.296721 2.296721
|
|
...... END OF PROPERTY EVALUATION ......
|
|
STEP CPU TIME = 0.02 TOTAL CPU TIME = 4.3 ( 0.1 MIN)
|
|
TOTAL WALL CLOCK TIME= 4.6 SECONDS, CPU UTILIZATION IS 92.22%
|
|
|
|
---------------------------
|
|
COUPLED CLUSTER CALCULATION
|
|
---------------------------
|
|
CCTYP =CR-CC(Q)
|
|
TOTAL NUMBER OF MOS = 104
|
|
NUMBER OF OCCUPIED MOS = 21
|
|
NUMBER OF FROZEN CORE MOS = 6
|
|
NUMBER OF FROZEN VIRTUAL MOS = 0
|
|
MAXIMUM CC ITERATIONS = 30
|
|
MAXIMUM DIIS ITERATIONS = 5
|
|
CONVERGENCE CRITERION FOR CC = 7
|
|
AMPLITUDE ACCURACY THRESHOLD = 0.0E+00
|
|
|
|
--------------------------------------------
|
|
PARTIAL TWO ELECTRON INTEGRAL TRANSFORMATION
|
|
--------------------------------------------
|
|
|
|
NUMBER OF CORE MOLECULAR ORBITALS = 6
|
|
NUMBER OF OCCUPIED MOLECULAR ORBITALS = 104
|
|
TOTAL NUMBER OF MOLECULAR ORBITALS = 104
|
|
TOTAL NUMBER OF ATOMIC ORBITALS = 110
|
|
THRESHOLD FOR KEEPING TRANSFORMED 2E- INTEGRALS = 1.000E-09
|
|
AO INTEGRALS WILL BE READ IN FROM DISK...
|
|
EVALUATING THE FROZEN CORE ENERGY...
|
|
----- FROZEN CORE ENERGY = -322.0598532835
|
|
|
|
PLAN A: REQUIREMENTS FOR FULLY IN-MEMORY TRANSFORMATION:
|
|
# OF WORDS AVAILABLE = 40000000
|
|
# OF WORDS NEEDED = 65932622
|
|
|
|
PLAN B: REQUIREMENTS FOR THE SEGMENTED TRANSFORMATION:
|
|
MINIMUM= 792272 WORDS FOR 1 MOLECULAR ORBITAL PER PASS
|
|
MAXIMUM= 65932622 WORDS FOR ALL MOLECULAR ORBITALS IN 1 PASS
|
|
( 671550 EXTRA WORDS INCLUDES 1 EXTRA ORBITAL/PASS)
|
|
THIS RUN USES= 33026672 WORDS,
|
|
DISTRIBUTING 2 PASSES EACH CONTAINING 49 ORBITALS OVER 1 PROCESSORS.
|
|
|
|
CHOOSING SEGMENTED PARTIAL TRANSFORMATION...
|
|
PASS # 1 TOOK 2.81 SECONDS.
|
|
PASS # 2 TOOK 3.57 SECONDS.
|
|
TOTAL NUMBER OF TRANSFORMED 2E- INTEGRALS KEPT = 3056615
|
|
... END OF INTEGRAL TRANSFORMATION ...
|
|
STEP CPU TIME = 6.52 TOTAL CPU TIME = 10.8 ( 0.2 MIN)
|
|
TOTAL WALL CLOCK TIME= 11.3 SECONDS, CPU UTILIZATION IS 95.83%
|
|
|
|
-----------------------
|
|
COUPLED-CLUSTER PROGRAM
|
|
-----------------------
|
|
|
|
-------------------------------------------------------
|
|
P.PIECUCH, S.A.KUCHARSKI, M.WLOCH, K.KOWALSKI, M.MUSIAL
|
|
-------------------------------------------------------
|
|
|
|
*****************************************************************
|
|
THE FOLLOWING PAPERS SHOULD BE CITED WHEN USING COUPLED-CLUSTER
|
|
OPTIONS:
|
|
|
|
CCTYP = LCCD, CCD, CCSD, CCSD(T)
|
|
P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL,
|
|
COMP. PHYS. COMMUN. 149, 71-96 (2002).
|
|
|
|
CCTYP = R-CC, CR-CC, CCSD(TQ), CR-CC(Q)
|
|
P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL,
|
|
COMP. PHYS. COMMUN. 149, 71-96 (2002);
|
|
K. KOWALSKI AND P. PIECUCH, J. CHEM. PHYS. 113, 18-35 (2000);
|
|
K. KOWALSKI AND P. PIECUCH, J. CHEM. PHYS. 113, 5644-5652 (2000).
|
|
|
|
CCTYP = EOM-CCSD, CR-EOM
|
|
P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL,
|
|
COMP. PHYS. COMMUN. 149, 71-96 (2002);
|
|
K. KOWALSKI AND P. PIECUCH, J. CHEM. PHYS. 120, 1715-1738 (2004);
|
|
M. WLOCH, J.R. GOUR, K. KOWALSKI, AND P. PIECUCH,
|
|
J. CHEM. PHYS. 122, 214107-1 - 214107-15 (2005).
|
|
|
|
CCTYP = CR-CCL
|
|
P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL,
|
|
COMP. PHYS. COMMUN. 149, 71-96 (2002);
|
|
P. PIECUCH AND M. WLOCH, J. CHEM. PHYS. 123,
|
|
224105-1 - 224105-10 (2005).
|
|
|
|
CCTYP = CR-EOML
|
|
P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL,
|
|
COMP. PHYS. COMMUN. 149, 71-96 (2002);
|
|
P. PIECUCH, J. R. GOUR, AND M. WLOCH,
|
|
INT. J. QUANTUM CHEM. 109, 3268-3304 (2009);
|
|
K. KOWALSKI AND P. PIECUCH,
|
|
J. CHEM. PHYS. 120, 1715-1738 (2004).
|
|
|
|
IN ADDITION, THE USE OF CCPRP=.TRUE. IN $CCINP AND/OR THE USE
|
|
OF CCPRPE=.TRUE. IN $EOMINP SHOULD REFERENCE
|
|
|
|
M. WLOCH, J.R. GOUR, K. KOWALSKI, AND P. PIECUCH,
|
|
J. CHEM. PHYS. 122, 214107-1 - 214107-15 (2005).
|
|
*****************************************************************
|
|
|
|
|
|
THE FOLLOWING CALCULATIONS WILL BE PERFORMED:
|
|
CCSD
|
|
CCSD[T]
|
|
CCSD(T)
|
|
R-CCSD[T]
|
|
R-CCSD(T)
|
|
CR-CCSD[T]
|
|
CR-CCSD(T)
|
|
|
|
THE FOLLOWING ENERGY WILL BE CONSIDERED THE HIGHEST LEVEL: CR-CC(Q)
|
|
THE AVAILABLE REPLICATED MEMORY IS 40000000 WORDS.
|
|
CONVERGENCE THRESHOLD: 1.0E-07
|
|
MAXIMUM NUMBER OF ITERATIONS: 30
|
|
|
|
MEMORY TO BE USED IN CC INTEGRAL SORTING IS 39483303 WORDS.
|
|
THE MINIMUM MEMORY TO ACCOMPLISH SORTING IS 9178592 WORDS.
|
|
3056615 NON-ZERO TRANSFORMED 2E- INTEGRALS WERE SORTED INTO FILE 72:
|
|
2174 [IJ|KL] TYPE, 41037 [AJ|KL] TYPE,
|
|
112082 [AB|IJ] TYPE, 205593 [IA|BJ] TYPE,
|
|
1129791 [AB|CI] TYPE, 1565938 [AB|CD] TYPE.
|
|
TRANSFORMED INTEGRAL FILE 9 WAS READ 4 TIMES.
|
|
....... DONE WITH CC INTEGRAL PREPARATION .......
|
|
STEP CPU TIME = 1.71 TOTAL CPU TIME = 12.5 ( 0.2 MIN)
|
|
TOTAL WALL CLOCK TIME= 13.0 SECONDS, CPU UTILIZATION IS 96.30%
|
|
|
|
MEMORY REQUIRED FOR THE CCSD ITERATIONS IS 15690291 WORDS.
|
|
ITER: 1 CCSD CORR. ENERGY: -0.8268088729 CONV.: 1.5938E-02
|
|
ITER: 2 CCSD CORR. ENERGY: -0.8468399690 CONV.: -8.7607E-03
|
|
ITER: 3 CCSD CORR. ENERGY: -0.8480218272 CONV.: -2.7018E-03
|
|
ITER: 4 CCSD CORR. ENERGY: -0.8500192580 CONV.: 2.1126E-02
|
|
ITER: 5 CCSD CORR. ENERGY: -0.8500888317 CONV.: 2.0939E-02
|
|
ITER: 6 CCSD CORR. ENERGY: -0.8508866629 CONV.: 1.9217E-02
|
|
ITER: 7 CCSD CORR. ENERGY: -0.8553854932 CONV.: 7.1112E-03
|
|
ITER: 8 CCSD CORR. ENERGY: -0.8579494507 CONV.: 6.6562E-04
|
|
ITER: 9 CCSD CORR. ENERGY: -0.8579419195 CONV.: -1.7397E-04
|
|
ITER: 10 CCSD CORR. ENERGY: -0.8579744090 CONV.: -3.5022E-05
|
|
ITER: 11 CCSD CORR. ENERGY: -0.8579719255 CONV.: -1.7620E-05
|
|
ITER: 12 CCSD CORR. ENERGY: -0.8579761853 CONV.: 7.7073E-06
|
|
ITER: 13 CCSD CORR. ENERGY: -0.8579759519 CONV.: -1.4665E-06
|
|
ITER: 14 CCSD CORR. ENERGY: -0.8579761294 CONV.: -6.6263E-07
|
|
ITER: 15 CCSD CORR. ENERGY: -0.8579762138 CONV.: -5.6875E-07
|
|
ITER: 16 CCSD CORR. ENERGY: -0.8579762564 CONV.: 1.5801E-07
|
|
ITER: 17 CCSD CORR. ENERGY: -0.8579762731 CONV.: -2.9329E-08
|
|
ITER: 18 CCSD CORR. ENERGY: -0.8579762745 CONV.: -2.9329E-08
|
|
|
|
THE CCSD ITERATIONS HAVE CONVERGED
|
|
|
|
MBPT(2) CORRELATION ENERGY: -0.8300574836
|
|
CCSD CORRELATION ENERGY: -0.8579762745
|
|
|
|
T1 DIAGNOSTIC = 0.01428735
|
|
NORM OF THE T1 VECTOR= 0.07825503
|
|
NORM OF THE T2 VECTOR= 0.51211341
|
|
|
|
THE FIVE LARGEST T1 AMPLITUDES ARE:
|
|
T1 AMPLITUDE IS 0.035538 FOR I= 19 -> A= 22
|
|
T1 AMPLITUDE IS -0.034309 FOR I= 21 -> A= 23
|
|
T1 AMPLITUDE IS 0.021662 FOR I= 21 -> A= 38
|
|
T1 AMPLITUDE IS -0.019550 FOR I= 19 -> A= 40
|
|
T1 AMPLITUDE IS -0.015870 FOR I= 19 -> A= 53
|
|
|
|
THE FIVE LARGEST SPIN-UNIQUE T2 AMPLITUDES ARE:
|
|
T2 AMPLITUDE IS -0.084560 FOR I,J= 21 21 -> A,B= 23 23
|
|
T2 AMPLITUDE IS -0.084217 FOR I,J= 19 19 -> A,B= 22 22
|
|
T2 AMPLITUDE IS 0.052884 FOR I,J= 19 21 -> A,B= 23 22
|
|
T2 AMPLITUDE IS -0.041036 FOR I,J= 21 21 -> A,B= 22 22
|
|
T2 AMPLITUDE IS -0.040255 FOR I,J= 17 19 -> A,B= 22 28
|
|
PRINTED T2(I-ALPHA,J-BETA -> A-ALPHA,B-BETA) VALUES
|
|
EQUAL T2(J-ALPHA,I-BETA -> B-ALPHA,A-BETA) AMPLITUDES.
|
|
|
|
....... DONE WITH CC AMPLITUDE ITERATIONS .......
|
|
STEP CPU TIME = 67.91 TOTAL CPU TIME = 80.4 ( 1.3 MIN)
|
|
TOTAL WALL CLOCK TIME= 81.2 SECONDS, CPU UTILIZATION IS 99.09%
|
|
|
|
MEMORY REQUIRED FOR NONITERATIVE TRIPLES (T3WT2 ) IS 13103044 WORDS.
|
|
MEMORY REQUIRED FOR NONITERATIVE TRIPLES (INTQUA ) IS 10699862 WORDS.
|
|
MEMORY REQUIRED FOR NONITERATIVE TRIPLES (INTRIPL) IS 19276667 WORDS.
|
|
MEMORY REQUIRED FOR NONITERATIVE TRIPLES (INTRIP ) IS 10979987 WORDS.
|
|
THERE IS ENOUGH MEMORY TO RUN THE MORE EFFICIENT INTRIPL INSTEAD OF INTRIP.
|
|
MEMORY REQUIRED FOR NONITERATIVE TRIPLES (INTRIH ) IS 11260112 WORDS.
|
|
MEMORY USAGE BY WDEX: 10699862 NEEDED, 39999902 AVAILABLE
|
|
MEMORY USAGE BY INTQUAT2: 13799912 NEEDED, 39999902 AVAILABLE
|
|
MEMORY REQUIRED FOR NONITERATIVE TRIPLES (T3WT2N ) IS 13101799 WORDS.
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MEMORY REQUIRED FOR NONITERATIVE TRIPLES (INTRIP ) IS 10978742 WORDS.
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MEMORY REQUIRED FOR NONITERATIVE TRIPLES (INTRIH ) IS 11258867 WORDS.
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MEMORY REQUIRED FOR NONITERATIVE TRIPLES (T3WT2N ) IS 13101799 WORDS.
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MEMORY REQUIRED FOR NONITERATIVE TRIPLES (T3SQTOT) IS 3673082 WORDS.
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MEMORY USAGE BY RANK1: 5221862 NEEDED, 39999902 AVAILABLE
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MEMORY USAGE BY T2HPT2: 13950225 NEEDED, 39999902 AVAILABLE
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MEMORY USAGE BY T2PPT2: 12400200 NEEDED, 39999902 AVAILABLE
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MEMORY USAGE BY T2HHT3: 7860750 NEEDED, 39999902 AVAILABLE
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MEMORY USAGE BY T2WWT3: 14799912 NEEDED, 39999902 AVAILABLE
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MEMORY REQUIRED FOR COMPLETELY RENOR. QUADS.23250375 WORDS
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SUMMARY OF RESULTS
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REFERENCE ENERGY: -262.7136528014
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MBPT(2) ENERGY: -263.5437102850 CORR.E= -0.8300574836
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CCSD ENERGY: -263.5716290759 CORR.E= -0.8579762745
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CCSD[T] ENERGY: -263.6111505052 CORR.E= -0.8974977037
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CCSD(T) ENERGY: -263.6098781612 CORR.E= -0.8962253597
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R-CCSD[T] ENERGY: -263.6011437775 CORR.E= -0.8874909761
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R-CCSD(T) ENERGY: -263.6001444137 CORR.E= -0.8864916123
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CR-CCSD[T] ENERGY: -263.5980410067 CORR.E= -0.8843882053
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CR-CCSD(T) ENERGY: -263.5971390054 CORR.E= -0.8834862040
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R-CCSD[T] DENOMINATOR 1.3390421423
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R-CCSD(T) DENOMINATOR 1.3413512931
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CCSD(TQ),B ENERGY: -263.6101607033 CORR.E= -0.8965079019
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R1-CCSD(TQ),A ENERGY: -263.5993553459 CORR.E= -0.8857025445
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R1-CCSD(TQ),B ENERGY: -263.5993805319 CORR.E= -0.8857277305
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R2-CCSD(TQ),A ENERGY: -263.5999432875 CORR.E= -0.8862904860
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R2-CCSD(TQ),B ENERGY: -263.5997605561 CORR.E= -0.8861077546
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CR-CCSD(TQ),A ENERGY: -263.5999591562 CORR.E= -0.8863063548
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CR-CCSD(TQ),B ENERGY: -263.5998076365 CORR.E= -0.8861548350
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CCSD(TQ),A DENOMINATOR 1.3855259056
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CCSD(TQ),B DENOMINATOR 1.3884542617
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THE FOLLOWING METHOD AND ENERGY WILL BE CONSIDERED THE HIGHEST LEVEL RESULT:
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COUPLED-CLUSTER ENERGY E( CR-CC(Q)) = -263.5998076365
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..... DONE WITH CC NON-ITERATIVE TRIPLES CORRECTIONS .....
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STEP CPU TIME = 1482.86 TOTAL CPU TIME = 1563.3 ( 26.1 MIN)
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TOTAL WALL CLOCK TIME= 1566.9 SECONDS, CPU UTILIZATION IS 99.77%
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39483401 WORDS OF DYNAMIC MEMORY USED
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EXECUTION OF GAMESS TERMINATED NORMALLY Mon Jul 26 16:31:22 2021
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DDI: 263640 bytes (0.3 MB / 0 MWords) used by master data server.
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----------------------------------------
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CPU timing information for all processes
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========================================
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0: 1493.540 + 69.735 = 1563.276
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----------------------------------------
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ddikick.x: exited gracefully.
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----- accounting info -----
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Files used on the master node compute-1-6.local were:
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-rw-rw-r-- 1 scemama scemama 187227 Jul 26 16:05 /state/partition1/1174827/pyrimidine.dat
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-rw-rw-r-- 1 scemama scemama 1040 Jul 26 16:05 /state/partition1/1174827/pyrimidine.F05
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-rw-rw-r-- 1 scemama scemama 108729664 Jul 26 16:05 /state/partition1/1174827/pyrimidine.F08
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-rw-rw-r-- 1 scemama scemama 36762080 Jul 26 16:05 /state/partition1/1174827/pyrimidine.F09
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-rw-rw-r-- 1 scemama scemama 2290400 Jul 26 16:31 /state/partition1/1174827/pyrimidine.F10
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-rw-rw-r-- 1 scemama scemama 813600 Jul 26 16:21 /state/partition1/1174827/pyrimidine.F41
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-rw-rw-r-- 1 scemama scemama 55112 Jul 26 16:21 /state/partition1/1174827/pyrimidine.F42
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-rw-rw-r-- 1 scemama scemama 5580090000 Jul 26 16:30 /state/partition1/1174827/pyrimidine.F43
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-rw-rw-r-- 1 scemama scemama 200082400 Jul 26 16:21 /state/partition1/1174827/pyrimidine.F61
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-rw-rw-r-- 1 scemama scemama 6865408 Jul 26 16:06 /state/partition1/1174827/pyrimidine.F70
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-rw-rw-r-- 1 scemama scemama 124101600 Jul 26 16:06 /state/partition1/1174827/pyrimidine.F71
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-rw-rw-r-- 1 scemama scemama 1116128224 Jul 26 16:05 /state/partition1/1174827/pyrimidine.F72
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-rw-rw-r-- 1 scemama scemama 39840 Jul 26 16:07 /state/partition1/1174827/pyrimidine.F73
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-rw-rw-r-- 1 scemama scemama 86801400 Jul 26 16:07 /state/partition1/1174827/pyrimidine.F74
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-rw-rw-r-- 1 scemama scemama 6083813680 Jul 26 16:08 /state/partition1/1174827/pyrimidine.F75
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-rw-rw-r-- 1 scemama scemama 8964000 Jul 26 16:08 /state/partition1/1174827/pyrimidine.F76
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-rw-rw-r-- 1 scemama scemama 274457760 Jul 26 16:08 /state/partition1/1174827/pyrimidine.F77
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-rw-rw-r-- 1 scemama scemama 99201600 Jul 26 16:21 /state/partition1/1174827/pyrimidine.F79
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-rw-rw-r-- 1 scemama scemama 1215000 Jul 26 16:06 /state/partition1/1174827/pyrimidine.F85
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-rw-rw-r-- 1 scemama scemama 379666568 Jul 26 16:21 /state/partition1/1174827/pyrimidine.F86
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