4919 lines
311 KiB
Plaintext
4919 lines
311 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 16:34:41 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/partition1/1174835
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GAMESS supplementary output files will be written to /state/partition1/1174835
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Copying input file imidazole.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 imidazole
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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 16:34:42 2021
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ECHO OF THE FIRST FEW INPUT CARDS -
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INPUT CARD> $CONTRL
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INPUT CARD> EXETYP=RUN COORD=UNIQUE UNITS=ANGS
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INPUT CARD> RUNTYP=ENERGY SCFTYP=RHF CITYP=NONE CCTYP=CR-CCL
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INPUT CARD> MAXIT=100
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INPUT CARD> ISPHER=1
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INPUT CARD> MULT=1
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INPUT CARD> ICHARG=0
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INPUT CARD> MPLEVL=0
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INPUT CARD> MAXIT=200
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INPUT CARD> $END
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INPUT CARD>
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INPUT CARD> $SYSTEM
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INPUT CARD> MEMORY=40000000
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INPUT CARD> PARALL=.FALSE.
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INPUT CARD> $END
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INPUT CARD>
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INPUT CARD> $GUESS
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INPUT CARD> GUESS=HUCKEL
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INPUT CARD> $END
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INPUT CARD>
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INPUT CARD> $SCF
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INPUT CARD> SOSCF=.T.
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INPUT CARD> DIIS=.F.
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INPUT CARD> NOCONV=.F.
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INPUT CARD> SHIFT=.T.
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INPUT CARD> DAMP=.T.
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INPUT CARD> RSTRCT=.F.
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INPUT CARD> $END
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INPUT CARD>
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INPUT CARD> $BASIS
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INPUT CARD> GBASIS=CCD
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INPUT CARD> $END
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INPUT CARD>
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INPUT CARD> $DATA
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INPUT CARD>title
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INPUT CARD>C1 0
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INPUT CARD>C 6.0 0.22047002 1.09013818 0.00000000
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INPUT CARD>C 6.0 -0.80762172 -0.85908302 0.00000000
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INPUT CARD>C 6.0 0.55119348 -1.02135132 0.00000000
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INPUT CARD>N 7.0 -1.00726640 0.50226832 0.00000000
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INPUT CARD>N 7.0 1.18649703 0.20152884 0.00000000
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INPUT CARD>H 1.0 0.34661972 2.15771096 0.00000000
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INPUT CARD>H 1.0 -1.89181141 0.97423200 0.00000000
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INPUT CARD>H 1.0 -1.62120791 -1.55873998 0.00000000
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INPUT CARD>H 1.0 1.10425494 -1.94208619 0.00000000
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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 0.4166279263 2.0600624490 0.0000000000
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C 6.0 -1.5261837525 -1.6234315085 0.0000000000
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C 6.0 1.0416046434 -1.9300741320 0.0000000000
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N 7.0 -1.9034574926 0.9491494971 0.0000000000
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N 7.0 2.2421542719 0.3808342862 0.0000000000
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H 1.0 0.6550162927 4.0774824751 0.0000000000
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H 1.0 -3.5750051853 1.8410315285 0.0000000000
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H 1.0 -3.0636387190 -2.9455914483 0.0000000000
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H 1.0 2.0867392572 -3.6700107436 0.0000000000
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INTERNUCLEAR DISTANCES (ANGS.)
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------------------------------
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1 C 2 C 3 C 4 N 5 N
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1 C 0.0000000 2.2037323 * 2.1372332 * 1.3612229 * 1.3125680 *
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2 C 2.2037323 * 0.0000000 1.3684699 * 1.3759126 * 2.2586295 *
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3 C 2.1372332 * 1.3684699 * 0.0000000 2.1794986 * 1.3780590 *
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4 N 1.3612229 * 1.3759126 * 2.1794986 * 0.0000000 2.2142814 *
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5 N 1.3125680 * 2.2586295 * 1.3780590 * 2.2142814 * 0.0000000
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6 H 1.0750002 * 3.2300649 3.1856377 2.1385738 * 2.1288594 *
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7 H 2.1154591 * 2.1299087 * 3.1544612 1.0025815 * 3.1738073
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8 H 3.2261948 1.0730528 * 2.2378817 * 2.1505068 * 3.3138729
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9 H 3.1583952 2.1973093 * 1.0740715 * 3.2300761 2.1451921 *
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6 H 7 H 8 H 9 H
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1 C 1.0750002 * 2.1154591 * 3.2261948 3.1583952
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2 C 3.2300649 2.1299087 * 1.0730528 * 2.1973093 *
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3 C 3.1856377 3.1544612 2.2378817 * 1.0740715 *
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4 N 2.1385738 * 1.0025815 * 2.1505068 * 3.2300761
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5 N 2.1288594 * 3.1738073 3.3138729 2.1451921 *
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6 H 0.0000000 2.5320340 * 4.2052768 4.1692143
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7 H 2.5320340 * 0.0000000 2.5473856 * 4.1810675
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8 H 4.2052768 2.5473856 * 0.0000000 2.7522903 *
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9 H 4.1692143 4.1810675 2.7522903 * 0.0000000
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* ... LESS THAN 3.000
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ATOMIC BASIS SET
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----------------
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THE CONTRACTED PRIMITIVE FUNCTIONS HAVE BEEN UNNORMALIZED
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THE CONTRACTED BASIS FUNCTIONS ARE NOW NORMALIZED TO UNITY
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SHELL TYPE PRIMITIVE EXPONENT CONTRACTION COEFFICIENT(S)
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C
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1 S 1 6665.0000000 0.000691583963
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1 S 2 1000.0000000 0.005325796153
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1 S 3 228.0000000 0.027060721042
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1 S 4 64.7100000 0.101656846141
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1 S 5 21.0600000 0.274574823617
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1 S 6 7.4950000 0.448294318924
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1 S 7 2.7970000 0.284902610715
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1 S 8 0.5215000 0.015194859206
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2 S 9 6665.0000000 -0.000293269653
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2 S 10 1000.0000000 -0.002318035474
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2 S 11 228.0000000 -0.011499786039
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2 S 12 64.7100000 -0.046826727010
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2 S 13 21.0600000 -0.128466168750
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2 S 14 7.4950000 -0.301266272463
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2 S 15 2.7970000 -0.255630702330
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2 S 16 0.5215000 1.093793361012
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3 S 17 0.1596000 1.000000000000
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4 P 18 9.4390000 0.056979251590
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4 P 19 2.0020000 0.313207211501
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4 P 20 0.5456000 0.760376741738
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5 P 21 0.1517000 1.000000000000
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6 D 22 0.5500000 1.000000000000
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C
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7 S 23 6665.0000000 0.000691583963
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7 S 24 1000.0000000 0.005325796153
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7 S 25 228.0000000 0.027060721042
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7 S 26 64.7100000 0.101656846141
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7 S 27 21.0600000 0.274574823617
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7 S 28 7.4950000 0.448294318924
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7 S 29 2.7970000 0.284902610715
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7 S 30 0.5215000 0.015194859206
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8 S 31 6665.0000000 -0.000293269653
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8 S 32 1000.0000000 -0.002318035474
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8 S 33 228.0000000 -0.011499786039
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8 S 34 64.7100000 -0.046826727010
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8 S 35 21.0600000 -0.128466168750
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8 S 36 7.4950000 -0.301266272463
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8 S 37 2.7970000 -0.255630702330
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8 S 38 0.5215000 1.093793361012
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9 S 39 0.1596000 1.000000000000
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10 P 40 9.4390000 0.056979251590
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10 P 41 2.0020000 0.313207211501
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10 P 42 0.5456000 0.760376741738
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11 P 43 0.1517000 1.000000000000
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12 D 44 0.5500000 1.000000000000
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C
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13 S 45 6665.0000000 0.000691583963
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13 S 46 1000.0000000 0.005325796153
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13 S 47 228.0000000 0.027060721042
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13 S 48 64.7100000 0.101656846141
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13 S 49 21.0600000 0.274574823617
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13 S 50 7.4950000 0.448294318924
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13 S 51 2.7970000 0.284902610715
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13 S 52 0.5215000 0.015194859206
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14 S 53 6665.0000000 -0.000293269653
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14 S 54 1000.0000000 -0.002318035474
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14 S 55 228.0000000 -0.011499786039
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14 S 56 64.7100000 -0.046826727010
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14 S 57 21.0600000 -0.128466168750
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14 S 58 7.4950000 -0.301266272463
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14 S 59 2.7970000 -0.255630702330
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14 S 60 0.5215000 1.093793361012
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15 S 61 0.1596000 1.000000000000
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16 P 62 9.4390000 0.056979251590
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16 P 63 2.0020000 0.313207211501
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16 P 64 0.5456000 0.760376741738
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17 P 65 0.1517000 1.000000000000
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18 D 66 0.5500000 1.000000000000
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N
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19 S 67 9046.0000000 0.000699617413
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19 S 68 1357.0000000 0.005386054630
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19 S 69 309.3000000 0.027391021189
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19 S 70 87.7300000 0.103150591982
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19 S 71 28.5600000 0.278570663317
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19 S 72 10.2100000 0.448294849454
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19 S 73 3.8380000 0.278085928395
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19 S 74 0.7466000 0.015431561233
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20 S 75 9046.0000000 -0.000304990096
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20 S 76 1357.0000000 -0.002408026379
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20 S 77 309.3000000 -0.011944448725
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20 S 78 87.7300000 -0.048925992909
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20 S 79 28.5600000 -0.134472724725
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20 S 80 10.2100000 -0.315112577700
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20 S 81 3.8380000 -0.242857832550
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20 S 82 0.7466000 1.094382206854
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21 S 83 0.2248000 1.000000000000
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22 P 84 13.5500000 0.058905676772
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22 P 85 2.9170000 0.320461106714
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22 P 86 0.7973000 0.753042061792
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23 P 87 0.2185000 1.000000000000
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24 D 88 0.8170000 1.000000000000
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N
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25 S 89 9046.0000000 0.000699617413
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25 S 90 1357.0000000 0.005386054630
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25 S 91 309.3000000 0.027391021189
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25 S 92 87.7300000 0.103150591982
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25 S 93 28.5600000 0.278570663317
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25 S 94 10.2100000 0.448294849454
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25 S 95 3.8380000 0.278085928395
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25 S 96 0.7466000 0.015431561233
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26 S 97 9046.0000000 -0.000304990096
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26 S 98 1357.0000000 -0.002408026379
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26 S 99 309.3000000 -0.011944448725
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26 S 100 87.7300000 -0.048925992909
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26 S 101 28.5600000 -0.134472724725
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26 S 102 10.2100000 -0.315112577700
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26 S 103 3.8380000 -0.242857832550
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26 S 104 0.7466000 1.094382206854
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27 S 105 0.2248000 1.000000000000
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28 P 106 13.5500000 0.058905676772
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28 P 107 2.9170000 0.320461106714
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28 P 108 0.7973000 0.753042061792
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29 P 109 0.2185000 1.000000000000
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30 D 110 0.8170000 1.000000000000
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H
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31 S 111 13.0100000 0.033498726390
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31 S 112 1.9620000 0.234800801174
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31 S 113 0.4446000 0.813682957883
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32 S 114 0.1220000 1.000000000000
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33 P 115 0.7270000 1.000000000000
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H
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34 S 116 13.0100000 0.033498726390
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34 S 117 1.9620000 0.234800801174
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34 S 118 0.4446000 0.813682957883
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35 S 119 0.1220000 1.000000000000
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36 P 120 0.7270000 1.000000000000
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H
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37 S 121 13.0100000 0.033498726390
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37 S 122 1.9620000 0.234800801174
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37 S 123 0.4446000 0.813682957883
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38 S 124 0.1220000 1.000000000000
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39 P 125 0.7270000 1.000000000000
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H
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40 S 126 13.0100000 0.033498726390
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40 S 127 1.9620000 0.234800801174
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40 S 128 0.4446000 0.813682957883
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41 S 129 0.1220000 1.000000000000
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42 P 130 0.7270000 1.000000000000
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TOTAL NUMBER OF BASIS SET SHELLS = 42
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NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 95
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NOTE: THIS RUN WILL RESTRICT THE MO VARIATION SPACE TO SPHERICAL HARMONICS.
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THE NUMBER OF ORBITALS KEPT IN THE VARIATIONAL SPACE WILL BE PRINTED LATER.
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NUMBER OF ELECTRONS = 36
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CHARGE OF MOLECULE = 0
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SPIN MULTIPLICITY = 1
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NUMBER OF OCCUPIED ORBITALS (ALPHA) = 18
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NUMBER OF OCCUPIED ORBITALS (BETA ) = 18
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TOTAL NUMBER OF ATOMS = 9
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THE NUCLEAR REPULSION ENERGY IS 163.5043614881
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$CONTRL OPTIONS
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---------------
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SCFTYP=RHF RUNTYP=ENERGY EXETYP=RUN
|
|
MPLEVL= 0 CITYP =NONE CCTYP =CR-CCL VBTYP =NONE
|
|
DFTTYP=NONE TDDFT =NONE
|
|
MULT = 1 ICHARG= 0 NZVAR = 0 COORD =UNIQUE
|
|
PP =NONE RELWFN=NONE LOCAL =NONE NUMGRD= F
|
|
ISPHER= 1 NOSYM = 0 MAXIT = 200 UNITS =ANGS
|
|
PLTORB= F MOLPLT= F AIMPAC= F FRIEND=
|
|
NPRINT= 7 IREST = 0 GEOM =INPUT
|
|
NORMF = 0 NORMP = 0 ITOL = 20 ICUT = 9
|
|
INTTYP=BEST GRDTYP=BEST QMTTOL= 1.0E-06
|
|
|
|
$SYSTEM OPTIONS
|
|
---------------
|
|
REPLICATED MEMORY= 40000000 WORDS (ON EVERY NODE).
|
|
DISTRIBUTED MEMDDI= 0 MILLION WORDS IN AGGREGATE,
|
|
MEMDDI DISTRIBUTED OVER 1 PROCESSORS IS 0 WORDS/PROCESSOR.
|
|
TOTAL MEMORY REQUESTED ON EACH PROCESSOR= 40000000 WORDS.
|
|
TIMLIM= 525600.00 MINUTES, OR 365.0 DAYS.
|
|
PARALL= F BALTYP= DLB KDIAG= 0 COREFL= F
|
|
MXSEQ2= 300 MXSEQ3= 150 mem10= 0
|
|
|
|
----------------
|
|
PROPERTIES INPUT
|
|
----------------
|
|
|
|
MOMENTS FIELD POTENTIAL DENSITY
|
|
IEMOM = 1 IEFLD = 0 IEPOT = 0 IEDEN = 0
|
|
WHERE =COMASS WHERE =NUCLEI WHERE =NUCLEI WHERE =NUCLEI
|
|
OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH
|
|
IEMINT= 0 IEFINT= 0 IEDINT= 0
|
|
MORB = 0
|
|
EXTRAPOLATION IN EFFECT
|
|
DAMPING IN EFFECT
|
|
LEVEL SHIFTING IN EFFECT
|
|
SOSCF IN EFFECT
|
|
ORBITAL PRINTING OPTION: NPREO= 1 95 2 1
|
|
|
|
-------------------------------
|
|
INTEGRAL TRANSFORMATION OPTIONS
|
|
-------------------------------
|
|
NWORD = 0
|
|
CUTOFF = 1.0E-09 MPTRAN = 0
|
|
DIRTRF = F AOINTS =DUP
|
|
|
|
----------------------
|
|
INTEGRAL INPUT OPTIONS
|
|
----------------------
|
|
NOPK = 1 NORDER= 0 SCHWRZ= T
|
|
|
|
-------------------------------------------
|
|
EQUATION OF MOTION INPUT FOR EXCITED STATES
|
|
-------------------------------------------
|
|
OPTIONS FOR STATE SELECTION:
|
|
GROUP =C1 NSTATE= 0, 0, 0, 0, 0, 0, 0, 0 IROOT = 1, 0
|
|
OPTIONS FOR THE EOM-CCSD:
|
|
MEOM = 0 MAXEOM= 50 MICEOM= 80 CVGEOM= 1.0E-07
|
|
OPTIONS FOR PROPERTIES:
|
|
CCPRP = T CCPRPE = F
|
|
OPTIONS FOR INITIAL GUESSES:
|
|
MINIT = 2 MACT = 0 NOACT = 0 NUACT = 0
|
|
NO DOUBLE EXCITATIONS WILL BE INCLUDED IN THE INITIAL GUESS
|
|
|
|
------------------------------------------
|
|
THE POINT GROUP IS C1 , NAXIS= 0, ORDER= 1
|
|
------------------------------------------
|
|
|
|
-- VARIATIONAL SPACE WILL BE RESTRICTED TO PURE SPHERICAL HARMONICS ONLY --
|
|
AFTER EXCLUDING CONTAMINANT COMBINATIONS FROM THE CARTESIAN GAUSSIAN BASIS
|
|
SET, THE NUMBER OF SPHERICAL HARMONICS KEPT IN THE VARIATION SPACE IS 90
|
|
|
|
DIMENSIONS OF THE SYMMETRY SUBSPACES ARE
|
|
A = 90
|
|
|
|
..... 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 75675 WORDS.
|
|
|
|
STATISTICS FOR GENERATION OF SYMMETRY ORBITAL -Q- MATRIX
|
|
NUMBER OF CARTESIAN ATOMIC ORBITALS= 95
|
|
NUMBER OF SPHERICAL CONTAMINANTS DROPPED= 5
|
|
NUMBER OF LINEARLY DEPENDENT MOS DROPPED= 0
|
|
TOTAL NUMBER OF MOS IN VARIATION SPACE= 90
|
|
|
|
SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BOTH SET(S).
|
|
18 ORBITALS ARE OCCUPIED ( 5 CORE ORBITALS).
|
|
6=A 7=A 8=A 9=A 10=A 11=A 12=A
|
|
13=A 14=A 15=A 16=A 17=A 18=A 19=A
|
|
20=A 21=A 22=A 23=A 24=A 25=A 26=A
|
|
27=A 28=A
|
|
...... END OF INITIAL ORBITAL SELECTION ......
|
|
STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.0 ( 0.0 MIN)
|
|
TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 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 91299 WORDS OF MEMORY.
|
|
SCHWARZ INEQUALITY OVERHEAD: 4560 INTEGRALS, T= 0.00
|
|
II,JST,KST,LST = 1 1 1 1 NREC = 1 INTLOC = 1
|
|
II,JST,KST,LST = 2 1 1 1 NREC = 1 INTLOC = 2
|
|
II,JST,KST,LST = 3 1 1 1 NREC = 1 INTLOC = 7
|
|
II,JST,KST,LST = 4 1 1 1 NREC = 1 INTLOC = 22
|
|
II,JST,KST,LST = 5 1 1 1 NREC = 1 INTLOC = 67
|
|
II,JST,KST,LST = 6 1 1 1 NREC = 1 INTLOC = 214
|
|
II,JST,KST,LST = 7 1 1 1 NREC = 1 INTLOC = 1189
|
|
II,JST,KST,LST = 8 1 1 1 NREC = 1 INTLOC = 2363
|
|
II,JST,KST,LST = 9 1 1 1 NREC = 1 INTLOC = 3800
|
|
II,JST,KST,LST = 10 1 1 1 NREC = 1 INTLOC = 5537
|
|
II,JST,KST,LST = 11 1 1 1 NREC = 1 INTLOC =11902
|
|
II,JST,KST,LST = 12 1 1 1 NREC = 2 INTLOC = 6297
|
|
II,JST,KST,LST = 13 1 1 1 NREC = 4 INTLOC = 7023
|
|
II,JST,KST,LST = 14 1 1 1 NREC = 5 INTLOC = 374
|
|
II,JST,KST,LST = 15 1 1 1 NREC = 5 INTLOC = 9670
|
|
II,JST,KST,LST = 16 1 1 1 NREC = 6 INTLOC = 4966
|
|
II,JST,KST,LST = 17 1 1 1 NREC = 8 INTLOC = 8759
|
|
II,JST,KST,LST = 18 1 1 1 NREC = 11 INTLOC = 6624
|
|
II,JST,KST,LST = 19 1 1 1 NREC = 19 INTLOC = 4873
|
|
II,JST,KST,LST = 20 1 1 1 NREC = 21 INTLOC = 1984
|
|
II,JST,KST,LST = 21 1 1 1 NREC = 23 INTLOC = 1140
|
|
II,JST,KST,LST = 22 1 1 1 NREC = 25 INTLOC = 2412
|
|
II,JST,KST,LST = 23 1 1 1 NREC = 31 INTLOC =10437
|
|
II,JST,KST,LST = 24 1 1 1 NREC = 39 INTLOC = 6694
|
|
II,JST,KST,LST = 25 1 1 1 NREC = 59 INTLOC = 1647
|
|
II,JST,KST,LST = 26 1 1 1 NREC = 63 INTLOC = 4384
|
|
II,JST,KST,LST = 27 1 1 1 NREC = 67 INTLOC =10955
|
|
II,JST,KST,LST = 28 1 1 1 NREC = 72 INTLOC = 6193
|
|
II,JST,KST,LST = 29 1 1 1 NREC = 86 INTLOC =10795
|
|
II,JST,KST,LST = 30 1 1 1 NREC = 103 INTLOC = 1054
|
|
II,JST,KST,LST = 31 1 1 1 NREC = 142 INTLOC = 7867
|
|
II,JST,KST,LST = 32 1 1 1 NREC = 150 INTLOC = 9204
|
|
II,JST,KST,LST = 33 1 1 1 NREC = 159 INTLOC = 1401
|
|
II,JST,KST,LST = 34 1 1 1 NREC = 184 INTLOC = 3292
|
|
II,JST,KST,LST = 35 1 1 1 NREC = 194 INTLOC = 82
|
|
II,JST,KST,LST = 36 1 1 1 NREC = 204 INTLOC = 4297
|
|
II,JST,KST,LST = 37 1 1 1 NREC = 234 INTLOC = 2785
|
|
II,JST,KST,LST = 38 1 1 1 NREC = 245 INTLOC = 9031
|
|
II,JST,KST,LST = 39 1 1 1 NREC = 257 INTLOC =13553
|
|
II,JST,KST,LST = 40 1 1 1 NREC = 291 INTLOC = 6070
|
|
II,JST,KST,LST = 41 1 1 1 NREC = 304 INTLOC = 9637
|
|
II,JST,KST,LST = 42 1 1 1 NREC = 319 INTLOC = 2549
|
|
SCHWARZ INEQUALITY TEST SKIPPED 6267 INTEGRAL BLOCKS.
|
|
TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 5339848
|
|
356 INTEGRAL RECORDS WERE STORED ON DISK FILE 8.
|
|
...... END OF TWO-ELECTRON INTEGRALS .....
|
|
STEP CPU TIME = 1.46 TOTAL CPU TIME = 1.5 ( 0.0 MIN)
|
|
TOTAL WALL CLOCK TIME= 1.6 SECONDS, CPU UTILIZATION IS 94.30%
|
|
|
|
--------------------------
|
|
RHF SCF CALCULATION
|
|
--------------------------
|
|
|
|
NUCLEAR ENERGY = 163.5043614881
|
|
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 1296 ORBITAL ROTATIONS, SOGTOL= 0.250
|
|
MEMORY REQUIRED FOR RHF ITERS= 99689 WORDS.
|
|
|
|
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING
|
|
1 0 0 -224.1005426146 -224.1005426146 0.275922782 0.000000000 0.000000000 1.000000000
|
|
---------------START SECOND ORDER SCF---------------
|
|
2 1 0 -224.7180664007 -0.6175237860 0.257280727 0.083920448 0.000000000 0.000000000
|
|
3 2 0 -224.7722956599 -0.0542292593 0.080200935 0.064008596 0.000000000 0.000000000
|
|
4 3 0 -224.8341643748 -0.0618687148 0.009952379 0.005143059 0.000000000 0.000000000
|
|
5 4 0 -224.8352137417 -0.0010493670 0.005600337 0.003063818 0.000000000 0.000000000
|
|
6 5 0 -224.8353471250 -0.0001333832 0.001094957 0.000940142 0.000000000 0.000000000
|
|
7 6 0 -224.8353553893 -0.0000082644 0.000425958 0.000191599 0.000000000 0.000000000
|
|
8 7 0 -224.8353564176 -0.0000010283 0.000324426 0.000125552 0.000000000 0.000000000
|
|
9 8 0 -224.8353566890 -0.0000002714 0.000080367 0.000040524 0.000000000 0.000000000
|
|
10 9 0 -224.8353567208 -0.0000000318 0.000030396 0.000010015 0.000000000 0.000000000
|
|
11 10 0 -224.8353567246 -0.0000000038 0.000008309 0.000003449 0.000000000 0.000000000
|
|
12 11 0 -224.8353567250 -0.0000000004 0.000001907 0.000000924 0.000000000 0.000000000
|
|
13 12 0 -224.8353567250 -0.0000000000 0.000000851 0.000000269 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= 0.9 SECONDS ( 0.1 SEC/ITER)
|
|
TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER)
|
|
|
|
FINAL RHF ENERGY IS -224.8353567250 AFTER 13 ITERATIONS
|
|
|
|
------------
|
|
EIGENVECTORS
|
|
------------
|
|
|
|
1 2 3 4 5
|
|
-15.6218 -15.5414 -11.2957 -11.2616 -11.2417
|
|
A A A A A
|
|
1 C 1 S 0.000120 0.000170 1.001861 0.000572 0.000211
|
|
2 C 1 S 0.000113 0.000126 0.003904 0.000101 0.000069
|
|
3 C 1 S 0.002699 0.002766 -0.001881 0.002527 0.002296
|
|
4 C 1 X -0.000153 -0.000053 -0.000715 -0.000083 -0.000029
|
|
5 C 1 Y -0.000035 0.000021 -0.000367 -0.000122 -0.000157
|
|
6 C 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
7 C 1 X -0.000918 0.000389 -0.000591 0.000128 -0.000666
|
|
8 C 1 Y -0.001605 -0.001841 -0.002045 -0.002859 -0.002375
|
|
9 C 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
10 C 1 XX -0.000184 -0.000112 0.000159 0.000053 0.000120
|
|
11 C 1 YY 0.000123 -0.000127 0.000823 0.000153 0.000002
|
|
12 C 1 ZZ 0.000061 0.000240 -0.000982 -0.000206 -0.000122
|
|
13 C 1 XY -0.000208 0.000597 0.000131 0.000161 -0.000034
|
|
14 C 1 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
15 C 1 YZ 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
16 C 2 S 0.000084 0.000000 -0.000469 1.001394 -0.034896
|
|
17 C 2 S 0.000065 -0.000012 0.000153 0.004246 -0.000369
|
|
18 C 2 S 0.003884 -0.002303 0.001088 -0.003932 0.001854
|
|
19 C 2 X -0.000043 -0.000184 -0.000064 -0.000500 -0.000090
|
|
20 C 2 Y 0.000146 0.000035 0.000248 0.000973 0.000063
|
|
21 C 2 Z 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
22 C 2 X 0.001279 -0.001304 0.001469 -0.000115 0.001041
|
|
23 C 2 Y 0.002344 -0.001459 0.000798 0.001573 -0.000709
|
|
24 C 2 Z 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
25 C 2 XX 0.000213 -0.000077 -0.000104 0.000461 -0.000398
|
|
26 C 2 YY -0.000237 0.000103 0.000198 0.000442 -0.000020
|
|
27 C 2 ZZ 0.000024 -0.000026 -0.000094 -0.000903 0.000418
|
|
28 C 2 XY 0.000042 0.000043 0.000193 0.000731 -0.000344
|
|
29 C 2 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
30 C 2 YZ 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
31 C 3 S 0.000036 0.000125 -0.000096 0.034331 1.001446
|
|
32 C 3 S 0.000068 0.000120 0.000223 -0.000073 0.004273
|
|
33 C 3 S -0.002242 0.004129 -0.000758 -0.000022 -0.006139
|
|
34 C 3 X 0.000140 0.000020 0.000106 0.000071 0.000178
|
|
35 C 3 Y 0.000029 0.000066 0.000227 0.000057 0.000368
|
|
36 C 3 Z 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
37 C 3 X 0.000784 -0.000627 0.000146 -0.000683 0.001238
|
|
38 C 3 Y -0.001618 0.002601 0.000563 -0.001140 0.000473
|
|
39 C 3 Z 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
40 C 3 XX -0.000067 0.000224 -0.000040 -0.000043 0.000235
|
|
41 C 3 YY 0.000105 -0.000301 0.000043 -0.000291 0.000572
|
|
42 C 3 ZZ -0.000038 0.000077 -0.000002 0.000335 -0.000807
|
|
43 C 3 XY -0.000092 -0.000421 0.000151 0.000454 -0.000507
|
|
44 C 3 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
45 C 3 YZ 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
46 N 4 S 1.001906 0.000128 0.000158 0.000217 0.000161
|
|
47 N 4 S 0.003460 -0.000212 0.000714 0.000768 0.000275
|
|
48 N 4 S -0.008751 0.000269 -0.003343 -0.003713 -0.001441
|
|
49 N 4 X -0.000012 -0.000122 0.000202 0.000062 0.000087
|
|
50 N 4 Y 0.000009 -0.000031 -0.000002 -0.000201 -0.000044
|
|
51 N 4 Z 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
52 N 4 X -0.002068 -0.000386 -0.002835 -0.001738 -0.001223
|
|
53 N 4 Y 0.001378 -0.000274 0.000226 0.002077 -0.000169
|
|
54 N 4 Z 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
55 N 4 XX 0.000290 0.000003 -0.000415 -0.000121 0.000016
|
|
56 N 4 YY -0.000093 0.000081 -0.000033 -0.000363 0.000010
|
|
57 N 4 ZZ -0.000197 -0.000084 0.000448 0.000484 -0.000025
|
|
58 N 4 XY -0.000288 -0.000076 -0.000020 0.000250 -0.000176
|
|
59 N 4 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
60 N 4 YZ 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
61 N 5 S -0.000303 1.001833 -0.000060 0.000118 0.000141
|
|
62 N 5 S -0.000135 0.003054 0.000538 0.000227 0.000667
|
|
63 N 5 S 0.000131 -0.009240 -0.002223 -0.001393 -0.002550
|
|
64 N 5 X 0.000055 -0.002268 -0.000087 -0.000063 -0.000003
|
|
65 N 5 Y -0.000058 -0.000242 0.000099 0.000010 -0.000168
|
|
66 N 5 Z 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
67 N 5 X 0.000179 0.002867 0.001394 0.000648 0.001225
|
|
68 N 5 Y -0.000317 0.000699 0.000054 -0.000700 0.000625
|
|
69 N 5 Z 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
70 N 5 XX -0.000008 0.000171 -0.000225 0.000065 -0.000151
|
|
71 N 5 YY 0.000066 0.000081 -0.000022 -0.000050 -0.000190
|
|
72 N 5 ZZ -0.000058 -0.000252 0.000247 -0.000015 0.000342
|
|
73 N 5 XY 0.000050 -0.000110 -0.000070 0.000126 -0.000168
|
|
74 N 5 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
75 N 5 YZ 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
76 H 6 S -0.000056 0.000026 -0.000658 0.000177 0.000254
|
|
77 H 6 S 0.000449 0.000452 0.001836 0.000968 0.000837
|
|
78 H 6 X 0.000154 -0.000227 0.000120 -0.000049 0.000024
|
|
79 H 6 Y 0.000043 0.000055 0.000612 0.000104 0.000008
|
|
80 H 6 Z 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
81 H 7 S -0.000614 -0.000142 -0.000240 -0.000143 -0.000214
|
|
82 H 7 S -0.000005 0.000025 -0.000367 -0.000400 -0.000180
|
|
83 H 7 X -0.000653 -0.000014 0.000306 0.000138 -0.000034
|
|
84 H 7 Y 0.000326 0.000050 0.000102 -0.000263 0.000059
|
|
85 H 7 Z 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
86 H 8 S 0.000000 -0.000171 0.000107 -0.000895 0.000238
|
|
87 H 8 S 0.000669 -0.000606 0.000637 0.001514 0.000074
|
|
88 H 8 X 0.000056 -0.000039 -0.000093 -0.000466 0.000145
|
|
89 H 8 Y -0.000173 0.000048 -0.000002 -0.000610 0.000223
|
|
90 H 8 Z 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
91 H 9 S -0.000206 -0.000056 0.000229 0.000222 -0.000754
|
|
92 H 9 S -0.000511 0.000634 0.000241 -0.000065 0.001180
|
|
93 H 9 X 0.000031 -0.000126 -0.000034 -0.000102 0.000205
|
|
94 H 9 Y -0.000004 -0.000206 0.000042 0.000261 -0.000651
|
|
95 H 9 Z 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
|
|
6 7 8 9 10
|
|
-1.3388 -1.1631 -1.0051 -0.8252 -0.7961
|
|
A A A A A
|
|
1 C 1 S -0.013829 -0.001293 0.011493 -0.002339 -0.002868
|
|
2 C 1 S 0.195044 0.074235 -0.221426 0.203705 0.066891
|
|
3 C 1 S 0.044001 0.031545 -0.156444 0.137292 0.029523
|
|
4 C 1 X -0.033054 0.162883 0.007263 -0.018890 -0.230329
|
|
5 C 1 Y -0.096917 -0.065142 0.003917 0.015077 0.094884
|
|
6 C 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
7 C 1 X -0.003688 0.028875 0.009880 -0.007992 -0.038609
|
|
8 C 1 Y 0.020773 -0.011871 0.042924 -0.005176 0.031153
|
|
9 C 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
10 C 1 XX 0.013327 -0.012470 -0.017559 -0.004133 0.007293
|
|
11 C 1 YY 0.001051 0.015761 0.008289 0.010898 -0.004800
|
|
12 C 1 ZZ -0.014378 -0.003290 0.009270 -0.006765 -0.002493
|
|
13 C 1 XY 0.001311 -0.030640 0.005680 0.013797 0.021588
|
|
14 C 1 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
15 C 1 YZ 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
16 C 2 S -0.011649 0.007364 -0.016751 -0.005269 0.004906
|
|
17 C 2 S 0.142774 -0.060597 0.271584 0.149495 -0.102679
|
|
18 C 2 S 0.037866 -0.023594 0.174609 0.144820 -0.077719
|
|
19 C 2 X 0.029680 0.060216 0.076971 0.054463 0.196613
|
|
20 C 2 Y 0.083180 -0.073681 -0.006227 -0.020047 -0.095093
|
|
21 C 2 Z 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
22 C 2 X -0.014576 0.019335 0.041615 0.038301 0.035301
|
|
23 C 2 Y -0.001486 -0.008090 0.003707 -0.007938 -0.022892
|
|
24 C 2 Z 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
25 C 2 XX -0.003198 0.015941 0.014260 0.000925 0.014312
|
|
26 C 2 YY 0.014133 -0.020383 -0.003367 0.003753 -0.019003
|
|
27 C 2 ZZ -0.010935 0.004442 -0.010893 -0.004678 0.004691
|
|
28 C 2 XY -0.004104 0.010539 -0.004042 0.013561 0.003810
|
|
29 C 2 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
30 C 2 YZ 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
31 C 3 S -0.008802 -0.010636 -0.014989 0.004187 -0.011301
|
|
32 C 3 S 0.117885 0.134206 0.227402 -0.074993 0.223942
|
|
33 C 3 S 0.063825 0.054431 0.141564 -0.093312 0.187021
|
|
34 C 3 X -0.022284 0.053786 -0.098636 -0.192587 0.012043
|
|
35 C 3 Y 0.067970 0.088595 -0.005860 -0.050716 -0.091942
|
|
36 C 3 Z 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
37 C 3 X -0.011665 0.004208 -0.034761 -0.018549 -0.018437
|
|
38 C 3 Y 0.006769 0.012813 0.016953 -0.030133 -0.018484
|
|
39 C 3 Z 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
40 C 3 XX 0.000984 -0.009645 0.017905 0.011048 0.005598
|
|
41 C 3 YY 0.007946 0.019311 -0.009120 -0.014108 -0.001947
|
|
42 C 3 ZZ -0.008931 -0.009666 -0.008785 0.003061 -0.003651
|
|
43 C 3 XY 0.002732 0.015872 -0.003223 -0.015739 -0.001665
|
|
44 C 3 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
45 C 3 YZ 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
46 N 4 S -0.013746 0.010392 0.001037 0.003634 -0.000473
|
|
47 N 4 S 0.288720 -0.263836 -0.058322 -0.101732 -0.000097
|
|
48 N 4 S 0.262574 -0.237110 -0.040358 -0.111252 0.008976
|
|
49 N 4 X 0.064561 0.038360 -0.042181 0.286535 0.142186
|
|
50 N 4 Y -0.022808 0.007425 -0.178283 -0.093349 0.243370
|
|
51 N 4 Z 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
52 N 4 X 0.056806 -0.008556 -0.026308 0.101738 0.079146
|
|
53 N 4 Y -0.023300 0.019579 -0.076198 -0.026579 0.139039
|
|
54 N 4 Z 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
55 N 4 XX 0.006347 0.002082 -0.012004 -0.001693 0.007674
|
|
56 N 4 YY 0.004792 -0.006885 0.012611 0.004344 -0.008106
|
|
57 N 4 ZZ -0.011139 0.004802 -0.000607 -0.002651 0.000432
|
|
58 N 4 XY 0.002091 0.000157 -0.010241 0.008709 0.006681
|
|
59 N 4 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
60 N 4 YZ 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
61 N 5 S -0.009451 -0.013088 0.001011 0.002008 0.001058
|
|
62 N 5 S 0.177375 0.299196 -0.063041 -0.140674 -0.133103
|
|
63 N 5 S 0.164958 0.269708 -0.045639 -0.160650 -0.138976
|
|
64 N 5 X -0.086863 -0.086186 0.021847 -0.061545 0.014855
|
|
65 N 5 Y 0.000704 -0.012835 -0.124078 0.163173 -0.141577
|
|
66 N 5 Z 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
67 N 5 X -0.035362 -0.032925 0.002666 -0.036619 -0.006026
|
|
68 N 5 Y 0.001025 -0.011443 -0.045965 0.071698 -0.067366
|
|
69 N 5 Z 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
70 N 5 XX 0.007444 0.003170 -0.004074 0.008159 -0.002161
|
|
71 N 5 YY 0.001306 0.007800 0.004208 -0.008174 0.002880
|
|
72 N 5 ZZ -0.008750 -0.010970 -0.000134 0.000015 -0.000719
|
|
73 N 5 XY -0.002229 0.000293 0.017638 -0.014240 0.012981
|
|
74 N 5 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
75 N 5 YZ 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
76 H 6 S 0.033789 0.009254 -0.113041 0.125484 0.085650
|
|
77 H 6 S -0.011408 0.000829 -0.028384 0.026322 0.015600
|
|
78 H 6 X -0.001206 0.004958 0.001727 -0.004699 -0.006534
|
|
79 H 6 Y -0.008016 -0.001192 0.015356 -0.010970 -0.007617
|
|
80 H 6 Z 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
81 H 7 S 0.090985 -0.140293 -0.059673 -0.284579 -0.008286
|
|
82 H 7 S 0.007296 -0.009326 -0.004886 -0.054214 -0.001057
|
|
83 H 7 X 0.014886 -0.021262 -0.009747 -0.029441 0.002119
|
|
84 H 7 Y -0.008015 0.011537 0.000973 0.016673 0.005247
|
|
85 H 7 Z 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
86 H 8 S 0.024671 -0.028011 0.111241 0.069935 -0.123816
|
|
87 H 8 S -0.008506 0.001767 0.020304 0.016161 -0.033478
|
|
88 H 8 X 0.003813 -0.002681 0.012086 0.003852 -0.006567
|
|
89 H 8 Y 0.005107 -0.006153 0.008881 0.005732 -0.011763
|
|
90 H 8 Z 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
91 H 9 S 0.016765 0.037237 0.090553 -0.080482 0.192130
|
|
92 H 9 S -0.000815 0.003115 0.016778 -0.027390 0.041924
|
|
93 H 9 X -0.000745 0.000278 -0.008889 0.000951 -0.011840
|
|
94 H 9 Y 0.003826 0.007731 0.009340 -0.009297 0.017249
|
|
95 H 9 Z 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
|
|
11 12 13 14 15
|
|
-0.7553 -0.6045 -0.5985 -0.5936 -0.5652
|
|
A A A A A
|
|
1 C 1 S -0.006397 -0.002520 0.003881 0.000000 -0.005493
|
|
2 C 1 S 0.100498 0.011713 0.000152 0.000000 -0.041060
|
|
3 C 1 S 0.115131 0.051077 -0.007048 0.000000 -0.048498
|
|
4 C 1 X 0.136420 -0.116702 -0.197113 0.000000 -0.107379
|
|
5 C 1 Y 0.220715 0.162839 -0.197701 0.000000 0.257755
|
|
6 C 1 Z 0.000000 0.000000 0.000000 0.242996 0.000000
|
|
7 C 1 X 0.015774 -0.030097 -0.053721 0.000000 -0.045540
|
|
8 C 1 Y 0.052655 0.046802 -0.076831 0.000000 0.112692
|
|
9 C 1 Z 0.000000 0.000000 0.000000 0.123125 0.000000
|
|
10 C 1 XX 0.002272 -0.009602 0.021833 0.000000 -0.022557
|
|
11 C 1 YY -0.007343 0.006202 -0.017401 0.000000 0.021315
|
|
12 C 1 ZZ 0.005071 0.003400 -0.004432 0.000000 0.001242
|
|
13 C 1 XY -0.020253 0.023362 0.004101 0.000000 0.006523
|
|
14 C 1 XZ 0.000000 0.000000 0.000000 -0.010909 0.000000
|
|
15 C 1 YZ 0.000000 0.000000 0.000000 -0.025326 0.000000
|
|
16 C 2 S -0.007742 0.000057 -0.005673 0.000000 0.000491
|
|
17 C 2 S 0.100044 -0.015785 0.018001 0.000000 0.058289
|
|
18 C 2 S 0.109070 -0.016916 0.041981 0.000000 0.074042
|
|
19 C 2 X -0.093244 -0.276593 -0.206175 0.000000 0.061848
|
|
20 C 2 Y -0.202837 0.158654 -0.278642 0.000000 -0.024500
|
|
21 C 2 Z 0.000000 0.000000 0.000000 0.204809 0.000000
|
|
22 C 2 X -0.026942 -0.097058 -0.079681 0.000000 0.018315
|
|
23 C 2 Y -0.049420 0.049468 -0.091600 0.000000 -0.002503
|
|
24 C 2 Z 0.000000 0.000000 0.000000 0.103412 0.000000
|
|
25 C 2 XX 0.013562 -0.024606 0.008362 0.000000 0.013163
|
|
26 C 2 YY -0.017337 0.028356 -0.012166 0.000000 -0.014358
|
|
27 C 2 ZZ 0.003775 -0.003750 0.003804 0.000000 0.001194
|
|
28 C 2 XY -0.010124 0.004916 0.030777 0.000000 0.016422
|
|
29 C 2 XZ 0.000000 0.000000 0.000000 0.009059 0.000000
|
|
30 C 2 YZ 0.000000 0.000000 0.000000 0.021610 0.000000
|
|
31 C 3 S -0.004826 -0.000532 -0.000074 0.000000 0.005176
|
|
32 C 3 S 0.031150 -0.023557 -0.065610 0.000000 0.005659
|
|
33 C 3 S 0.044737 0.002913 -0.054785 0.000000 -0.001222
|
|
34 C 3 X -0.017673 0.318114 0.086118 0.000000 -0.080194
|
|
35 C 3 Y -0.143343 -0.043605 0.051181 0.000000 0.362740
|
|
36 C 3 Z 0.000000 0.000000 0.000000 0.160735 0.000000
|
|
37 C 3 X -0.004202 0.103393 0.018930 0.000000 -0.020722
|
|
38 C 3 Y -0.040496 -0.006715 0.017816 0.000000 0.143857
|
|
39 C 3 Z 0.000000 0.000000 0.000000 0.080655 0.000000
|
|
40 C 3 XX 0.007845 -0.007268 -0.004206 0.000000 0.008286
|
|
41 C 3 YY -0.011848 0.006006 0.006729 0.000000 -0.003884
|
|
42 C 3 ZZ 0.004002 0.001263 -0.002523 0.000000 -0.004402
|
|
43 C 3 XY 0.002136 0.009212 0.023214 0.000000 0.030056
|
|
44 C 3 XZ 0.000000 0.000000 0.000000 -0.009252 0.000000
|
|
45 C 3 YZ 0.000000 0.000000 0.000000 0.015842 0.000000
|
|
46 N 4 S -0.001165 0.002606 0.000175 0.000000 -0.001074
|
|
47 N 4 S -0.054948 0.032879 -0.009648 0.000000 -0.048062
|
|
48 N 4 S -0.084674 0.047992 -0.015857 0.000000 -0.071355
|
|
49 N 4 X -0.218967 0.161516 0.161288 0.000000 -0.049304
|
|
50 N 4 Y 0.102418 -0.215857 0.255663 0.000000 0.043738
|
|
51 N 4 Z 0.000000 0.000000 0.000000 0.376985 0.000000
|
|
52 N 4 X -0.099278 0.057330 0.080676 0.000000 -0.016986
|
|
53 N 4 Y 0.040164 -0.109683 0.141624 0.000000 0.033256
|
|
54 N 4 Z 0.000000 0.000000 0.000000 0.260134 0.000000
|
|
55 N 4 XX -0.002402 -0.013080 0.009156 0.000000 -0.006282
|
|
56 N 4 YY 0.001698 0.013045 -0.009091 0.000000 0.008203
|
|
57 N 4 ZZ 0.000704 0.000036 -0.000065 0.000000 -0.001921
|
|
58 N 4 XY 0.001399 0.017608 0.015673 0.000000 0.001926
|
|
59 N 4 XZ 0.000000 0.000000 0.000000 0.013072 0.000000
|
|
60 N 4 YZ 0.000000 0.000000 0.000000 -0.004642 0.000000
|
|
61 N 5 S -0.001183 0.001731 0.000537 0.000000 -0.001347
|
|
62 N 5 S 0.019924 0.034078 0.042790 0.000000 0.016191
|
|
63 N 5 S 0.038310 0.049876 0.046118 0.000000 0.047292
|
|
64 N 5 X 0.069444 0.162742 -0.025840 0.000000 0.031925
|
|
65 N 5 Y 0.108193 -0.161553 -0.078762 0.000000 -0.298420
|
|
66 N 5 Z 0.000000 0.000000 0.000000 0.197492 0.000000
|
|
67 N 5 X 0.038656 0.095156 -0.006483 0.000000 0.004815
|
|
68 N 5 Y 0.051531 -0.076032 -0.044125 0.000000 -0.133710
|
|
69 N 5 Z 0.000000 0.000000 0.000000 0.119589 0.000000
|
|
70 N 5 XX -0.008244 -0.017311 0.006930 0.000000 -0.004196
|
|
71 N 5 YY 0.005717 0.013876 -0.007892 0.000000 0.004717
|
|
72 N 5 ZZ 0.002527 0.003435 0.000963 0.000000 -0.000521
|
|
73 N 5 XY -0.009472 0.005716 0.003474 0.000000 0.027996
|
|
74 N 5 XZ 0.000000 0.000000 0.000000 -0.019350 0.000000
|
|
75 N 5 YZ 0.000000 0.000000 0.000000 0.000796 0.000000
|
|
76 H 6 S 0.233078 0.136629 -0.194195 0.000000 0.194657
|
|
77 H 6 S 0.055625 0.049031 -0.064691 0.000000 0.071770
|
|
78 H 6 X -0.000037 -0.006788 -0.000359 0.000000 -0.003783
|
|
79 H 6 Y -0.024090 -0.008917 0.013066 0.000000 -0.010289
|
|
80 H 6 Z 0.000000 0.000000 0.000000 0.009733 0.000000
|
|
81 H 7 S 0.155180 -0.219759 -0.031625 0.000000 0.027167
|
|
82 H 7 S 0.034783 -0.082102 -0.013337 0.000000 0.007210
|
|
83 H 7 X 0.014299 -0.016154 0.003673 0.000000 0.002152
|
|
84 H 7 Y -0.007611 0.004770 0.010378 0.000000 -0.001335
|
|
85 H 7 Z 0.000000 0.000000 0.000000 0.014927 0.000000
|
|
86 H 8 S 0.212690 0.074859 0.314602 0.000000 0.020877
|
|
87 H 8 S 0.050034 0.028100 0.113617 0.000000 0.010368
|
|
88 H 8 X 0.018442 -0.002830 0.016008 0.000000 0.002510
|
|
89 H 8 Y 0.011559 0.009369 0.013013 0.000000 -0.002390
|
|
90 H 8 Z 0.000000 0.000000 0.000000 0.008258 0.000000
|
|
91 H 9 S 0.099077 0.151197 -0.048680 0.000000 -0.312997
|
|
92 H 9 S 0.020574 0.055962 -0.016626 0.000000 -0.115875
|
|
93 H 9 X -0.007415 -0.002402 0.005572 0.000000 0.012851
|
|
94 H 9 Y 0.008052 0.012161 -0.000634 0.000000 -0.016152
|
|
95 H 9 Z 0.000000 0.000000 0.000000 0.006145 0.000000
|
|
|
|
16 17 18 19 20
|
|
-0.4307 -0.3931 -0.3167 0.1724 0.1838
|
|
A A A A A
|
|
1 C 1 S -0.006773 0.000000 0.000000 0.015129 0.000000
|
|
2 C 1 S -0.094805 0.000000 0.000000 -0.017159 0.000000
|
|
3 C 1 S -0.023078 0.000000 0.000000 -0.623136 0.000000
|
|
4 C 1 X -0.123078 0.000000 0.000000 -0.041751 0.000000
|
|
5 C 1 Y 0.045859 0.000000 0.000000 -0.089243 0.000000
|
|
6 C 1 Z 0.000000 0.101353 -0.307072 0.000000 0.334680
|
|
7 C 1 X 0.011323 0.000000 0.000000 0.014236 0.000000
|
|
8 C 1 Y -0.049345 0.000000 0.000000 -0.202204 0.000000
|
|
9 C 1 Z 0.000000 0.084892 -0.268124 0.000000 0.599229
|
|
10 C 1 XX 0.036504 0.000000 0.000000 -0.000283 0.000000
|
|
11 C 1 YY -0.035628 0.000000 0.000000 -0.008929 0.000000
|
|
12 C 1 ZZ -0.000876 0.000000 0.000000 0.009212 0.000000
|
|
13 C 1 XY 0.013172 0.000000 0.000000 -0.005073 0.000000
|
|
14 C 1 XZ 0.000000 0.042515 0.000860 0.000000 0.010125
|
|
15 C 1 YZ 0.000000 -0.016604 0.010772 0.000000 0.015643
|
|
16 C 2 S 0.000129 0.000000 0.000000 0.016278 0.000000
|
|
17 C 2 S 0.060460 0.000000 0.000000 -0.009580 0.000000
|
|
18 C 2 S 0.118863 0.000000 0.000000 -0.600969 0.000000
|
|
19 C 2 X 0.158337 0.000000 0.000000 0.058760 0.000000
|
|
20 C 2 Y -0.020503 0.000000 0.000000 0.088249 0.000000
|
|
21 C 2 Z 0.000000 -0.066335 0.362976 0.000000 0.297640
|
|
22 C 2 X 0.094192 0.000000 0.000000 0.217944 0.000000
|
|
23 C 2 Y -0.041739 0.000000 0.000000 0.123893 0.000000
|
|
24 C 2 Z 0.000000 -0.056848 0.315114 0.000000 0.601040
|
|
25 C 2 XX -0.001086 0.000000 0.000000 0.000074 0.000000
|
|
26 C 2 YY -0.000193 0.000000 0.000000 -0.007882 0.000000
|
|
27 C 2 ZZ 0.001279 0.000000 0.000000 0.007808 0.000000
|
|
28 C 2 XY -0.002277 0.000000 0.000000 -0.005427 0.000000
|
|
29 C 2 XZ 0.000000 0.017489 0.023992 0.000000 -0.005340
|
|
30 C 2 YZ 0.000000 -0.022408 -0.003048 0.000000 -0.016411
|
|
31 C 3 S -0.001768 0.000000 0.000000 0.008358 0.000000
|
|
32 C 3 S -0.062512 0.000000 0.000000 -0.023318 0.000000
|
|
33 C 3 S -0.053344 0.000000 0.000000 -0.243346 0.000000
|
|
34 C 3 X -0.173563 0.000000 0.000000 -0.022165 0.000000
|
|
35 C 3 Y -0.095405 0.000000 0.000000 0.010417 0.000000
|
|
36 C 3 Z 0.000000 0.215528 0.307807 0.000000 -0.169335
|
|
37 C 3 X -0.015949 0.000000 0.000000 -0.019032 0.000000
|
|
38 C 3 Y 0.023050 0.000000 0.000000 0.072933 0.000000
|
|
39 C 3 Z 0.000000 0.172352 0.240079 0.000000 -0.371721
|
|
40 C 3 XX 0.027686 0.000000 -0.000000 -0.003124 0.000000
|
|
41 C 3 YY -0.032077 0.000000 0.000000 0.000232 0.000000
|
|
42 C 3 ZZ 0.004391 0.000000 0.000000 0.002892 0.000000
|
|
43 C 3 XY 0.011595 0.000000 0.000000 -0.008257 0.000000
|
|
44 C 3 XZ 0.000000 0.010328 -0.030126 0.000000 -0.033675
|
|
45 C 3 YZ 0.000000 0.026063 -0.002483 0.000000 -0.014960
|
|
46 N 4 S 0.000295 0.000000 0.000000 0.024433 0.000000
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47 N 4 S 0.049501 0.000000 0.000000 -0.083181 0.000000
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48 N 4 S 0.093902 0.000000 0.000000 -0.771688 0.000000
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49 N 4 X 0.114853 0.000000 0.000000 0.167070 0.000000
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50 N 4 Y 0.055935 0.000000 0.000000 -0.080837 0.000000
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51 N 4 Z 0.000000 -0.373426 -0.100181 0.000000 -0.303271
|
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52 N 4 X 0.055804 0.000000 0.000000 0.544208 0.000000
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53 N 4 Y 0.058473 0.000000 0.000000 -0.274766 0.000000
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54 N 4 Z 0.000000 -0.337321 -0.101435 0.000000 -0.537789
|
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55 N 4 XX -0.002712 0.000000 0.000000 -0.003747 0.000000
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56 N 4 YY 0.001252 0.000000 0.000000 -0.000550 0.000000
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57 N 4 ZZ 0.001460 0.000000 0.000000 0.004298 0.000000
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58 N 4 XY -0.002075 0.000000 0.000000 0.002644 0.000000
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59 N 4 XZ 0.000000 0.001139 -0.010833 0.000000 0.016171
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60 N 4 YZ 0.000000 0.004784 -0.024030 0.000000 -0.006622
|
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61 N 5 S 0.003267 0.000000 0.000000 0.000704 0.000000
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62 N 5 S 0.169887 0.000000 0.000000 -0.006396 0.000000
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63 N 5 S 0.231174 0.000000 0.000000 -0.019583 0.000000
|
|
64 N 5 X 0.491304 0.000000 0.000000 0.043084 0.000000
|
|
65 N 5 Y 0.110330 0.000000 0.000000 0.016719 0.000000
|
|
66 N 5 Z 0.000000 0.378686 -0.127976 0.000000 -0.158869
|
|
67 N 5 X 0.399222 0.000000 0.000000 0.075196 0.000000
|
|
68 N 5 Y 0.088149 0.000000 0.000000 0.040751 0.000000
|
|
69 N 5 Z 0.000000 0.293368 -0.106856 0.000000 -0.247465
|
|
70 N 5 XX -0.018895 0.000000 0.000000 0.003509 0.000000
|
|
71 N 5 YY 0.000440 0.000000 0.000000 -0.006841 0.000000
|
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72 N 5 ZZ 0.018455 0.000000 0.000000 0.003332 0.000000
|
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73 N 5 XY -0.003904 0.000000 0.000000 0.000311 0.000000
|
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74 N 5 XZ 0.000000 -0.025475 0.010078 0.000000 -0.002281
|
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75 N 5 YZ 0.000000 -0.005747 -0.021278 0.000000 0.025843
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76 H 6 S -0.072126 0.000000 0.000000 -0.003575 0.000000
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77 H 6 S -0.009415 0.000000 0.000000 0.602687 0.000000
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78 H 6 X -0.005651 0.000000 0.000000 -0.006916 0.000000
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79 H 6 Y 0.002129 0.000000 0.000000 -0.011480 0.000000
|
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80 H 6 Z 0.000000 0.003976 -0.011115 0.000000 0.024499
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81 H 7 S -0.053026 0.000000 0.000000 0.073947 0.000000
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82 H 7 S -0.023327 0.000000 0.000000 1.484282 0.000000
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83 H 7 X -0.000340 0.000000 0.000000 0.024159 0.000000
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84 H 7 Y 0.005944 0.000000 0.000000 -0.012083 0.000000
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85 H 7 Z 0.000000 -0.017607 -0.004922 0.000000 -0.020900
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86 H 8 S -0.066930 0.000000 0.000000 0.003798 0.000000
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87 H 8 S -0.044303 0.000000 0.000000 0.655182 0.000000
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88 H 8 X -0.000671 0.000000 0.000000 0.005517 0.000000
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89 H 8 Y -0.003198 0.000000 0.000000 0.012949 0.000000
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90 H 8 Z 0.000000 -0.002424 0.014647 0.000000 0.021296
|
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91 H 9 S -0.074815 0.000000 0.000000 0.025772 0.000000
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92 H 9 S -0.021529 0.000000 0.000000 0.272331 0.000000
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93 H 9 X -0.006748 0.000000 0.000000 -0.001308 0.000000
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94 H 9 Y -0.005260 0.000000 0.000000 0.001384 0.000000
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95 H 9 Z 0.000000 0.008254 0.012240 0.000000 -0.009764
|
|
|
|
21 22 23 24 25
|
|
0.2224 0.2288 0.2367 0.2456 0.3739
|
|
A A A A A
|
|
1 C 1 S -0.005444 0.032970 0.000000 0.001428 0.020354
|
|
2 C 1 S 0.042035 -0.099891 0.000000 0.026194 0.043074
|
|
3 C 1 S 0.635966 -1.099264 0.000000 0.187835 -0.218167
|
|
4 C 1 X 0.021493 0.016435 0.000000 -0.011240 -0.058445
|
|
5 C 1 Y 0.124428 -0.154547 0.000000 0.046261 0.002360
|
|
6 C 1 Z 0.000000 0.000000 0.210952 0.000000 0.000000
|
|
7 C 1 X 0.257757 -0.080826 0.000000 -0.132614 -0.738992
|
|
8 C 1 Y 0.755002 -1.034052 0.000000 0.511412 0.665767
|
|
9 C 1 Z 0.000000 0.000000 0.459298 0.000000 0.000000
|
|
10 C 1 XX -0.009914 0.011491 0.000000 -0.011815 -0.012185
|
|
11 C 1 YY 0.011700 -0.006083 0.000000 0.008408 0.012381
|
|
12 C 1 ZZ -0.001786 -0.005408 0.000000 0.003406 -0.000196
|
|
13 C 1 XY 0.007803 0.006679 0.000000 -0.012491 0.009840
|
|
14 C 1 XZ 0.000000 0.000000 -0.036853 0.000000 0.000000
|
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15 C 1 YZ 0.000000 0.000000 0.021849 0.000000 0.000000
|
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16 C 2 S 0.018502 0.019084 0.000000 0.002421 0.028700
|
|
17 C 2 S -0.096786 -0.034114 0.000000 0.088301 -0.005563
|
|
18 C 2 S -0.998710 -0.341237 0.000000 -0.266234 -1.125844
|
|
19 C 2 X 0.149170 0.053577 0.000000 -0.025001 -0.017455
|
|
20 C 2 Y 0.104500 -0.006869 0.000000 -0.017660 -0.085109
|
|
21 C 2 Z 0.000000 0.000000 -0.209622 0.000000 0.000000
|
|
22 C 2 X 1.019666 0.375168 0.000000 -0.703596 0.395419
|
|
23 C 2 Y 0.874196 0.020777 0.000000 -0.842834 -1.037004
|
|
24 C 2 Z 0.000000 0.000000 -0.527109 0.000000 0.000000
|
|
25 C 2 XX -0.003875 -0.007159 0.000000 -0.002780 -0.009829
|
|
26 C 2 YY 0.007341 0.009663 0.000000 -0.016221 0.000574
|
|
27 C 2 ZZ -0.003467 -0.002504 0.000000 0.019001 0.009255
|
|
28 C 2 XY -0.012813 0.006457 0.000000 0.010914 -0.018580
|
|
29 C 2 XZ 0.000000 0.000000 0.035992 0.000000 0.000000
|
|
30 C 2 YZ 0.000000 0.000000 -0.018215 0.000000 0.000000
|
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31 C 3 S 0.010049 0.028446 0.000000 0.013089 0.025511
|
|
32 C 3 S 0.016393 -0.011251 0.000000 -0.129411 -0.040685
|
|
33 C 3 S -0.768128 -0.808615 0.000000 -0.652306 -0.903857
|
|
34 C 3 X -0.053651 -0.042309 0.000000 -0.085366 -0.012607
|
|
35 C 3 Y 0.072984 0.052985 0.000000 0.159008 -0.131601
|
|
36 C 3 Z 0.000000 0.000000 0.332046 0.000000 0.000000
|
|
37 C 3 X -0.115450 -0.093611 0.000000 -0.868351 -0.500301
|
|
38 C 3 Y -0.039225 0.060705 0.000000 1.559475 -0.847555
|
|
39 C 3 Z 0.000000 0.000000 0.730895 0.000000 0.000000
|
|
40 C 3 XX -0.000278 -0.006346 0.000000 0.013100 0.003921
|
|
41 C 3 YY -0.009565 0.001559 0.000000 -0.001235 -0.001548
|
|
42 C 3 ZZ 0.009843 0.004786 0.000000 -0.011865 -0.002373
|
|
43 C 3 XY -0.003598 0.006557 0.000000 0.016893 0.009801
|
|
44 C 3 XZ 0.000000 0.000000 -0.002403 0.000000 0.000000
|
|
45 C 3 YZ 0.000000 0.000000 -0.023057 0.000000 0.000000
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46 N 4 S -0.004634 -0.010591 0.000000 -0.018523 -0.027347
|
|
47 N 4 S 0.030102 0.085389 0.000000 -0.071618 0.023597
|
|
48 N 4 S 0.181603 0.470970 0.000000 0.291937 0.815904
|
|
49 N 4 X -0.037739 -0.044775 0.000000 -0.023194 -0.016053
|
|
50 N 4 Y -0.007796 0.031589 0.000000 0.018611 -0.207828
|
|
51 N 4 Z 0.000000 0.000000 -0.018488 0.000000 0.000000
|
|
52 N 4 X -0.191657 -0.397301 0.000000 0.082786 0.137108
|
|
53 N 4 Y 0.076946 0.201811 0.000000 -0.209334 -1.015647
|
|
54 N 4 Z 0.000000 0.000000 -0.022273 0.000000 0.000000
|
|
55 N 4 XX 0.009418 0.007847 0.000000 -0.003010 -0.001776
|
|
56 N 4 YY -0.008186 -0.005921 0.000000 0.010818 0.015499
|
|
57 N 4 ZZ -0.001232 -0.001926 0.000000 -0.007808 -0.013723
|
|
58 N 4 XY -0.004846 -0.019600 0.000000 -0.004294 0.001992
|
|
59 N 4 XZ 0.000000 0.000000 0.015149 0.000000 0.000000
|
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60 N 4 YZ 0.000000 0.000000 0.025553 0.000000 0.000000
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61 N 5 S -0.011502 0.004558 0.000000 0.011205 -0.071225
|
|
62 N 5 S -0.034835 0.028105 0.000000 0.033620 0.057174
|
|
63 N 5 S 0.192051 -0.080874 0.000000 -0.192385 1.990114
|
|
64 N 5 X 0.033516 -0.044833 0.000000 -0.024387 -0.038833
|
|
65 N 5 Y -0.004809 -0.000999 0.000000 -0.034137 -0.123339
|
|
66 N 5 Z 0.000000 0.000000 -0.351858 0.000000 0.000000
|
|
67 N 5 X -0.018367 0.046278 0.000000 0.088194 -0.512754
|
|
68 N 5 Y -0.165589 -0.014808 0.000000 0.077212 -0.338829
|
|
69 N 5 Z 0.000000 0.000000 -0.629600 0.000000 0.000000
|
|
70 N 5 XX -0.003459 0.005135 0.000000 0.005717 0.014745
|
|
71 N 5 YY 0.004841 -0.004103 0.000000 -0.009128 0.006754
|
|
72 N 5 ZZ -0.001382 -0.001032 0.000000 0.003411 -0.021499
|
|
73 N 5 XY 0.007422 0.005470 0.000000 -0.005871 -0.002103
|
|
74 N 5 XZ 0.000000 0.000000 0.003925 0.000000 0.000000
|
|
75 N 5 YZ 0.000000 0.000000 -0.006741 0.000000 0.000000
|
|
76 H 6 S 0.014093 0.037628 0.000000 0.001512 0.110608
|
|
77 H 6 S -1.239777 1.986555 0.000000 -0.636106 -0.378549
|
|
78 H 6 X 0.002023 0.000787 0.000000 0.001738 -0.007013
|
|
79 H 6 Y 0.017665 -0.017939 0.000000 0.006964 0.005933
|
|
80 H 6 Z 0.000000 0.000000 0.018279 0.000000 0.000000
|
|
81 H 7 S -0.015532 -0.044184 0.000000 0.040389 -0.001628
|
|
82 H 7 S -0.371630 -0.888377 0.000000 0.152803 0.382177
|
|
83 H 7 X -0.013137 -0.016051 0.000000 0.000243 0.008296
|
|
84 H 7 Y -0.003538 0.015008 0.000000 0.012353 0.004565
|
|
85 H 7 Z 0.000000 0.000000 -0.002420 0.000000 0.000000
|
|
86 H 8 S 0.008761 0.023993 0.000000 -0.026110 -0.064306
|
|
87 H 8 S 2.176726 0.632089 0.000000 -1.129236 -0.048302
|
|
88 H 8 X 0.019194 0.004694 0.000000 -0.002675 0.023448
|
|
89 H 8 Y 0.014912 -0.002307 0.000000 0.000174 -0.002031
|
|
90 H 8 Z 0.000000 0.000000 -0.017388 0.000000 0.000000
|
|
91 H 9 S -0.025232 -0.004987 0.000000 0.021679 -0.013847
|
|
92 H 9 S 0.441750 0.601651 0.000000 2.483668 -0.246889
|
|
93 H 9 X -0.004842 -0.007781 0.000000 -0.012954 -0.022978
|
|
94 H 9 Y 0.011525 0.006865 0.000000 0.019900 -0.008093
|
|
95 H 9 Z 0.000000 0.000000 0.024054 0.000000 0.000000
|
|
|
|
26 27 28 29 30
|
|
0.3936 0.4477 0.4626 0.5949 0.6245
|
|
A A A A A
|
|
1 C 1 S 0.019730 0.046620 -0.105963 -0.055866 -0.082550
|
|
2 C 1 S 0.058883 -0.017769 -0.054646 -0.160595 -0.234137
|
|
3 C 1 S 0.069710 -1.934362 2.670858 -0.042752 -0.283861
|
|
4 C 1 X 0.153736 0.199747 0.013483 0.211724 0.093184
|
|
5 C 1 Y -0.015616 0.047616 -0.073396 0.124410 0.193455
|
|
6 C 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
7 C 1 X 1.743642 -1.049147 -1.287662 0.988479 -0.581834
|
|
8 C 1 Y -0.045206 1.595034 -1.804795 -0.146197 0.426886
|
|
9 C 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
10 C 1 XX -0.027023 -0.003486 0.017761 0.080994 0.100329
|
|
11 C 1 YY 0.028232 -0.002563 -0.021168 -0.094709 -0.120999
|
|
12 C 1 ZZ -0.001209 0.006049 0.003407 0.013715 0.020670
|
|
13 C 1 XY 0.006217 0.051088 0.014374 -0.008842 -0.033831
|
|
14 C 1 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
15 C 1 YZ 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
16 C 2 S 0.007554 -0.002458 -0.074578 -0.164631 0.013791
|
|
17 C 2 S -0.004959 0.140677 -0.127480 -0.129390 -0.141040
|
|
18 C 2 S 0.059380 2.365762 1.673500 3.153586 -2.751487
|
|
19 C 2 X 0.060804 0.073007 0.030551 -0.159842 -0.251865
|
|
20 C 2 Y -0.152895 0.131649 -0.097995 0.039253 0.112480
|
|
21 C 2 Z 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
22 C 2 X 0.516194 2.252435 1.954933 1.757168 -1.197210
|
|
23 C 2 Y -1.195079 -0.223745 -0.491294 1.925092 -1.852259
|
|
24 C 2 Z 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
25 C 2 XX 0.004080 0.050760 -0.016258 -0.086489 -0.008372
|
|
26 C 2 YY 0.001216 -0.016150 0.009623 0.006449 -0.038947
|
|
27 C 2 ZZ -0.005296 -0.034610 0.006635 0.080040 0.047319
|
|
28 C 2 XY 0.029351 0.053042 -0.028591 -0.073277 -0.043302
|
|
29 C 2 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
30 C 2 YZ 0.000000 0.000000 0.000000 0.000000 0.000000
|
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31 C 3 S 0.018118 0.063299 -0.016546 0.026963 -0.107774
|
|
32 C 3 S 0.012874 0.082018 -0.132366 -0.086327 0.016811
|
|
33 C 3 S -0.654513 -1.940226 -1.704362 -3.052469 2.964617
|
|
34 C 3 X 0.147006 0.128256 0.084637 0.306285 0.172338
|
|
35 C 3 Y 0.049909 0.054177 -0.095293 0.071519 0.122469
|
|
36 C 3 Z 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
37 C 3 X 0.487723 2.438916 1.879461 0.558264 -1.130879
|
|
38 C 3 Y 0.282343 0.170059 0.003442 -2.072324 2.050425
|
|
39 C 3 Z 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
40 C 3 XX -0.003664 -0.017476 -0.030563 0.001993 -0.041928
|
|
41 C 3 YY 0.002390 0.011445 -0.012161 -0.075937 -0.046035
|
|
42 C 3 ZZ 0.001274 0.006030 0.042724 0.073943 0.087964
|
|
43 C 3 XY 0.002828 -0.026943 0.077207 0.045338 0.070523
|
|
44 C 3 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
45 C 3 YZ 0.000000 0.000000 0.000000 0.000000 0.000000
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46 N 4 S -0.056737 -0.009452 0.056448 0.021311 -0.018870
|
|
47 N 4 S 0.029785 0.021240 0.013494 0.025903 0.088197
|
|
48 N 4 S 1.783324 0.380160 -1.658074 -0.962206 1.134300
|
|
49 N 4 X 0.133952 0.043545 -0.144682 0.080990 -0.002440
|
|
50 N 4 Y -0.067482 0.028600 -0.174640 0.201280 -0.068588
|
|
51 N 4 Z 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
52 N 4 X 0.646813 0.268522 -1.483699 0.011147 0.211362
|
|
53 N 4 Y -0.251364 -0.065240 -0.553957 1.243873 -0.774796
|
|
54 N 4 Z 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
55 N 4 XX 0.035427 -0.024084 -0.025684 -0.067716 -0.076451
|
|
56 N 4 YY -0.012479 0.041299 -0.018322 0.008753 0.045169
|
|
57 N 4 ZZ -0.022948 -0.017215 0.044006 0.058964 0.031282
|
|
58 N 4 XY -0.022127 -0.041426 -0.006701 0.018422 0.034765
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|
59 N 4 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
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60 N 4 YZ 0.000000 0.000000 0.000000 0.000000 0.000000
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61 N 5 S 0.038657 -0.053789 0.050735 -0.016602 0.018595
|
|
62 N 5 S -0.057441 -0.053714 -0.014465 0.014977 -0.046248
|
|
63 N 5 S -1.245402 1.329745 -1.445848 0.848383 -0.894682
|
|
64 N 5 X 0.018306 -0.047897 0.016413 -0.081947 -0.055440
|
|
65 N 5 Y -0.112636 0.175958 -0.052929 -0.118252 0.181208
|
|
66 N 5 Z 0.000000 0.000000 0.000000 0.000000 0.000000
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|
67 N 5 X 0.146924 -0.823297 0.566660 -0.326341 0.256653
|
|
68 N 5 Y -0.492178 1.059675 0.068753 -0.898285 1.021127
|
|
69 N 5 Z 0.000000 0.000000 0.000000 0.000000 0.000000
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|
70 N 5 XX -0.008851 0.019497 -0.012974 -0.031113 -0.039543
|
|
71 N 5 YY 0.012384 0.017017 -0.023582 0.041806 0.019361
|
|
72 N 5 ZZ -0.003532 -0.036514 0.036556 -0.010693 0.020182
|
|
73 N 5 XY 0.014001 -0.042493 -0.031050 0.023524 0.013790
|
|
74 N 5 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
|
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75 N 5 YZ 0.000000 0.000000 0.000000 0.000000 0.000000
|
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76 H 6 S 0.076169 0.036403 -0.128032 -0.146908 -0.260023
|
|
77 H 6 S -0.271285 -0.538316 0.687226 0.116222 -0.038358
|
|
78 H 6 X 0.027628 0.007706 -0.000952 0.014891 -0.000192
|
|
79 H 6 Y 0.006039 -0.002136 -0.004952 -0.047968 -0.065517
|
|
80 H 6 Z 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
81 H 7 S 0.157304 0.089925 -0.064600 -0.280822 -0.360943
|
|
82 H 7 S 0.654657 0.058200 -0.335234 0.085170 0.526905
|
|
83 H 7 X -0.033064 0.024380 0.006876 0.059101 0.090059
|
|
84 H 7 Y 0.004940 0.062251 0.009569 0.010759 0.002949
|
|
85 H 7 Z 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
86 H 8 S 0.102341 0.147666 -0.113440 -0.432986 0.025417
|
|
87 H 8 S -0.394376 0.697884 0.617644 1.189893 -0.817491
|
|
88 H 8 X 0.007095 -0.025282 0.011395 0.078082 0.009782
|
|
89 H 8 Y -0.024398 -0.015270 0.004259 0.042668 0.012055
|
|
90 H 8 Z 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
91 H 9 S -0.052368 0.104976 -0.137320 -0.059510 -0.367166
|
|
92 H 9 S -0.027588 -0.577395 -0.464331 -0.577870 1.078220
|
|
93 H 9 X 0.006422 0.006133 -0.019256 -0.011770 -0.054271
|
|
94 H 9 Y 0.008593 -0.004369 0.026419 0.037072 0.059422
|
|
95 H 9 Z 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
|
|
31 32 33 34 35
|
|
0.6772 0.6816 0.7162 0.7274 0.7676
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A A A A A
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1 C 1 S -0.169987 0.000000 0.172551 0.000000 0.192905
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2 C 1 S -0.310422 0.000000 0.271983 0.000000 0.548690
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3 C 1 S 1.444137 0.000000 -0.919207 0.000000 -1.169437
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4 C 1 X -0.093642 0.000000 -0.229654 0.000000 -0.451797
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5 C 1 Y 0.186031 0.000000 -0.246907 0.000000 -0.123341
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6 C 1 Z 0.000000 -0.626109 0.000000 -0.779212 0.000000
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7 C 1 X -0.050345 0.000000 -0.018933 0.000000 0.743248
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8 C 1 Y -1.028167 0.000000 0.651578 0.000000 0.884492
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9 C 1 Z 0.000000 0.707075 0.000000 0.992487 0.000000
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10 C 1 XX -0.037493 0.000000 -0.056950 0.000000 0.007232
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11 C 1 YY 0.021784 0.000000 0.147732 0.000000 -0.106662
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12 C 1 ZZ 0.015709 0.000000 -0.090783 0.000000 0.099430
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13 C 1 XY -0.009854 0.000000 0.005699 0.000000 -0.168335
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14 C 1 XZ 0.000000 0.010482 0.000000 0.016576 0.000000
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15 C 1 YZ 0.000000 0.033487 0.000000 0.059328 0.000000
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16 C 2 S 0.063485 0.000000 -0.133287 0.000000 0.177155
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17 C 2 S 0.142102 0.000000 -0.235922 0.000000 0.485881
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18 C 2 S -0.514814 0.000000 0.095807 0.000000 -0.325112
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19 C 2 X -0.278739 0.000000 -0.310863 0.000000 -0.028826
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20 C 2 Y 0.483556 0.000000 0.088417 0.000000 0.298060
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21 C 2 Z 0.000000 -0.582716 0.000000 0.495013 0.000000
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22 C 2 X 0.354744 0.000000 0.130512 0.000000 0.153622
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23 C 2 Y -0.246087 0.000000 0.058100 0.000000 -0.865444
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24 C 2 Z 0.000000 0.600360 0.000000 -0.583542 0.000000
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25 C 2 XX 0.013821 0.000000 -0.049685 0.000000 0.107043
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26 C 2 YY -0.033498 0.000000 -0.040298 0.000000 -0.130509
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27 C 2 ZZ 0.019676 0.000000 0.089982 0.000000 0.023466
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28 C 2 XY 0.131236 0.000000 -0.034601 0.000000 -0.132400
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29 C 2 XZ 0.000000 -0.079610 0.000000 0.067393 0.000000
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30 C 2 YZ 0.000000 -0.019969 0.000000 0.040885 0.000000
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31 C 3 S -0.015538 0.000000 -0.220879 0.000000 0.076915
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32 C 3 S -0.050034 0.000000 -0.390426 0.000000 0.194058
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33 C 3 S -0.238668 0.000000 1.189748 0.000000 -0.323258
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34 C 3 X 0.179149 0.000000 0.172727 0.000000 -0.070274
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35 C 3 Y 0.107028 0.000000 -0.207950 0.000000 0.053618
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36 C 3 Z 0.000000 -0.462902 0.000000 0.322655 0.000000
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37 C 3 X -0.790960 0.000000 -0.268995 0.000000 0.627085
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38 C 3 Y -0.383339 0.000000 0.973678 0.000000 0.072694
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39 C 3 Z 0.000000 0.376178 0.000000 -0.339848 0.000000
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40 C 3 XX -0.063153 0.000000 -0.066096 0.000000 0.021922
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41 C 3 YY 0.049495 0.000000 -0.017031 0.000000 -0.005281
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42 C 3 ZZ 0.013659 0.000000 0.083127 0.000000 -0.016642
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43 C 3 XY -0.123080 0.000000 0.027599 0.000000 -0.032078
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44 C 3 XZ 0.000000 0.088434 0.000000 -0.068429 0.000000
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45 C 3 YZ 0.000000 -0.032575 0.000000 0.051785 0.000000
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46 N 4 S -0.027023 0.000000 -0.004356 0.000000 -0.080085
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47 N 4 S -0.203992 0.000000 -0.089528 0.000000 -0.245820
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48 N 4 S -0.346226 0.000000 0.144579 0.000000 1.471668
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49 N 4 X 0.009351 0.000000 0.153568 0.000000 -0.153555
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50 N 4 Y -0.041308 0.000000 0.079093 0.000000 0.005598
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51 N 4 Z 0.000000 -0.061624 0.000000 -0.029837 0.000000
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52 N 4 X -0.515032 0.000000 -0.132801 0.000000 0.489910
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53 N 4 Y 0.166755 0.000000 0.137411 0.000000 -0.265279
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54 N 4 Z 0.000000 -0.196498 0.000000 -0.025352 0.000000
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55 N 4 XX 0.009177 0.000000 0.071969 0.000000 0.068793
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56 N 4 YY 0.055244 0.000000 -0.007775 0.000000 0.083569
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57 N 4 ZZ -0.064421 0.000000 -0.064194 0.000000 -0.152362
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58 N 4 XY -0.083014 0.000000 -0.025278 0.000000 0.055442
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59 N 4 XZ 0.000000 -0.044484 0.000000 -0.033716 0.000000
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60 N 4 YZ 0.000000 0.017720 0.000000 -0.035717 0.000000
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61 N 5 S -0.020151 0.000000 0.008104 0.000000 -0.030200
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62 N 5 S -0.058090 0.000000 0.015057 0.000000 -0.072354
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63 N 5 S -0.204209 0.000000 -0.218680 0.000000 0.253931
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64 N 5 X 0.112324 0.000000 -0.028321 0.000000 -0.066786
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65 N 5 Y -0.048374 0.000000 0.189204 0.000000 0.007233
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66 N 5 Z 0.000000 -0.025081 0.000000 -0.012538 0.000000
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67 N 5 X 0.305083 0.000000 0.093517 0.000000 -0.351651
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68 N 5 Y -0.280233 0.000000 0.419736 0.000000 -0.000591
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69 N 5 Z 0.000000 -0.170196 0.000000 -0.055155 0.000000
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70 N 5 XX -0.019961 0.000000 0.013264 0.000000 0.014878
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71 N 5 YY 0.007795 0.000000 -0.030223 0.000000 0.004710
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72 N 5 ZZ 0.012165 0.000000 0.016959 0.000000 -0.019589
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73 N 5 XY 0.051306 0.000000 -0.021013 0.000000 0.006458
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74 N 5 XZ 0.000000 0.044358 0.000000 0.032123 0.000000
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75 N 5 YZ 0.000000 -0.004993 0.000000 -0.037810 0.000000
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76 H 6 S -0.189077 0.000000 0.542793 0.000000 -0.501812
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77 H 6 S 0.361955 0.000000 -0.557365 0.000000 0.182552
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78 H 6 X -0.013307 0.000000 -0.008811 0.000000 -0.038687
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79 H 6 Y -0.017699 0.000000 0.121725 0.000000 -0.104554
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80 H 6 Z 0.000000 -0.033580 0.000000 -0.005830 0.000000
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81 H 7 S 0.412702 0.000000 0.367843 0.000000 0.163434
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82 H 7 S -0.519716 0.000000 -0.394031 0.000000 0.112436
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83 H 7 X -0.094024 0.000000 -0.114250 0.000000 -0.063187
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|
84 H 7 Y 0.129080 0.000000 0.052243 0.000000 0.004422
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85 H 7 Z 0.000000 0.029200 0.000000 0.011175 0.000000
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86 H 8 S 0.283341 0.000000 -0.304227 0.000000 -0.344447
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87 H 8 S -0.099383 0.000000 0.276938 0.000000 0.241419
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|
88 H 8 X -0.042047 0.000000 0.036530 0.000000 0.044052
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89 H 8 Y -0.024187 0.000000 0.062434 0.000000 0.061871
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90 H 8 Z 0.000000 -0.021052 0.000000 -0.004775 0.000000
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91 H 9 S 0.291911 0.000000 -0.331261 0.000000 -0.182863
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92 H 9 S -0.265086 0.000000 0.457668 0.000000 -0.048970
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93 H 9 X -0.005384 0.000000 -0.038438 0.000000 0.011563
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94 H 9 Y -0.061440 0.000000 0.056884 0.000000 0.012014
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95 H 9 Z 0.000000 -0.020226 0.000000 -0.011395 0.000000
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|
|
|
36 37 38 39 40
|
|
0.7925 0.8182 0.8323 0.9091 0.9349
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|
A A A A A
|
|
1 C 1 S 0.000000 -0.116238 0.097151 -0.199088 -0.147798
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2 C 1 S 0.000000 -0.353417 0.259652 -0.468670 -0.260078
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3 C 1 S 0.000000 0.226719 -0.585950 0.281596 1.602757
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4 C 1 X 0.000000 -0.559110 -0.182164 -0.124616 0.148455
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|
5 C 1 Y 0.000000 0.194277 0.040906 -0.290715 -0.708005
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6 C 1 Z 0.028213 0.000000 0.000000 0.000000 0.000000
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7 C 1 X 0.000000 0.646215 -0.739005 0.257235 -0.111778
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|
8 C 1 Y 0.000000 -0.156012 -0.072079 2.114583 1.492889
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9 C 1 Z -0.041490 0.000000 0.000000 0.000000 0.000000
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10 C 1 XX 0.000000 -0.062899 0.064762 -0.119134 -0.143021
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11 C 1 YY 0.000000 0.143736 -0.097738 0.021313 0.136728
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|
12 C 1 ZZ 0.000000 -0.080837 0.032976 0.097821 0.006293
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13 C 1 XY 0.000000 -0.204546 0.095712 0.030685 0.090935
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14 C 1 XZ -0.008359 0.000000 0.000000 0.000000 0.000000
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15 C 1 YZ -0.008476 0.000000 0.000000 0.000000 0.000000
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16 C 2 S 0.000000 -0.061597 -0.086788 0.177055 -0.022749
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17 C 2 S 0.000000 -0.110243 -0.160396 0.416194 -0.026073
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|
18 C 2 S 0.000000 0.793895 -0.499134 -1.133676 -0.335615
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19 C 2 X 0.000000 -0.071373 0.291368 -0.108878 -0.247787
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20 C 2 Y 0.000000 -0.250445 -0.323249 -0.365488 0.008913
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21 C 2 Z 0.630964 0.000000 0.000000 0.000000 0.000000
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22 C 2 X 0.000000 1.118603 -0.788352 0.568421 0.742781
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23 C 2 Y 0.000000 -0.112946 0.048130 1.321315 -0.057537
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24 C 2 Z -1.078166 0.000000 0.000000 0.000000 0.000000
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25 C 2 XX 0.000000 -0.016273 -0.152037 -0.117689 0.137041
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26 C 2 YY 0.000000 -0.001484 0.062093 0.150707 -0.136583
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27 C 2 ZZ 0.000000 0.017757 0.089944 -0.033018 -0.000458
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28 C 2 XY 0.000000 -0.080386 0.114058 -0.107197 0.034802
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29 C 2 XZ -0.085280 0.000000 0.000000 0.000000 0.000000
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30 C 2 YZ 0.049948 0.000000 0.000000 0.000000 0.000000
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31 C 3 S 0.000000 -0.025482 0.053975 0.163125 0.048298
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32 C 3 S 0.000000 -0.138824 0.147302 0.399746 0.167398
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33 C 3 S 0.000000 -0.284204 0.537582 -0.604047 -0.316186
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34 C 3 X 0.000000 0.012586 0.518382 0.233195 0.032902
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|
35 C 3 Y 0.000000 0.199448 0.456974 -0.344498 0.417174
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36 C 3 Z -0.821830 0.000000 0.000000 0.000000 0.000000
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|
37 C 3 X 0.000000 0.989215 -0.799872 -1.076671 -0.021369
|
|
38 C 3 Y 0.000000 0.215563 -0.256872 1.422480 -0.724786
|
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39 C 3 Z 1.280738 0.000000 0.000000 0.000000 0.000000
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|
40 C 3 XX 0.000000 -0.134536 0.194642 0.090677 -0.050477
|
|
41 C 3 YY 0.000000 0.193625 -0.196742 -0.044874 0.035334
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|
42 C 3 ZZ 0.000000 -0.059089 0.002101 -0.045803 0.015143
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43 C 3 XY 0.000000 -0.075098 -0.101784 0.150464 -0.163740
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44 C 3 XZ -0.066712 0.000000 0.000000 0.000000 0.000000
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45 C 3 YZ -0.036559 0.000000 0.000000 0.000000 0.000000
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46 N 4 S 0.000000 -0.010971 -0.011604 -0.001192 -0.046726
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47 N 4 S 0.000000 0.019252 -0.056881 -0.018825 -0.102354
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48 N 4 S 0.000000 0.274829 -0.236571 0.025272 0.226619
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49 N 4 X 0.000000 -0.184025 0.046355 0.041732 -0.286525
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50 N 4 Y 0.000000 -0.059875 -0.082288 -0.312369 0.194558
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51 N 4 Z 0.103356 0.000000 0.000000 0.000000 0.000000
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52 N 4 X 0.000000 0.095664 -0.326121 -0.068127 0.268187
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|
53 N 4 Y 0.000000 -0.048819 -0.381801 0.520112 -0.741015
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54 N 4 Z 0.031304 0.000000 0.000000 0.000000 0.000000
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55 N 4 XX 0.000000 -0.010169 0.066553 0.052231 -0.014567
|
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56 N 4 YY 0.000000 -0.008261 -0.068139 -0.055383 0.012004
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57 N 4 ZZ 0.000000 0.018430 0.001586 0.003153 0.002563
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58 N 4 XY 0.000000 0.090545 -0.018862 -0.008708 0.037983
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59 N 4 XZ 0.026611 0.000000 0.000000 0.000000 0.000000
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60 N 4 YZ -0.041701 0.000000 0.000000 0.000000 0.000000
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61 N 5 S 0.000000 0.049868 -0.040303 0.001074 -0.075478
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62 N 5 S 0.000000 0.130569 -0.100621 0.023075 -0.290399
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63 N 5 S 0.000000 -0.931627 0.884881 0.294118 0.612794
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64 N 5 X 0.000000 -0.295597 0.294277 0.001223 0.187708
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65 N 5 Y 0.000000 0.098808 0.249090 -0.134023 0.019836
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66 N 5 Z -0.065427 0.000000 0.000000 0.000000 0.000000
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67 N 5 X 0.000000 0.292511 -0.372027 -0.147157 0.284396
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68 N 5 Y 0.000000 0.506328 0.364156 0.290461 -0.303091
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69 N 5 Z -0.104172 0.000000 0.000000 0.000000 0.000000
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70 N 5 XX 0.000000 -0.004530 -0.014706 -0.012439 0.055545
|
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71 N 5 YY 0.000000 -0.066984 0.090291 0.001370 0.036663
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72 N 5 ZZ 0.000000 0.071513 -0.075584 0.011069 -0.092208
|
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73 N 5 XY 0.000000 0.097446 0.040031 -0.014978 0.006077
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74 N 5 XZ 0.035445 0.000000 0.000000 0.000000 0.000000
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75 N 5 YZ 0.037873 0.000000 0.000000 0.000000 0.000000
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76 H 6 S 0.000000 0.155639 -0.037374 -0.361796 -0.054158
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77 H 6 S 0.000000 -0.306188 0.422535 -1.310271 -1.431368
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78 H 6 X 0.000000 -0.035854 -0.043457 -0.009349 0.057241
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79 H 6 Y 0.000000 0.061770 -0.050764 0.081843 0.204654
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80 H 6 Z -0.004867 0.000000 0.000000 0.000000 0.000000
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81 H 7 S 0.000000 -0.289692 0.185044 0.114517 -0.169735
|
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82 H 7 S 0.000000 0.510693 -0.404164 -0.389888 0.449278
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83 H 7 X 0.000000 0.056613 -0.105612 -0.073345 0.150043
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84 H 7 Y 0.000000 -0.092971 -0.057602 0.062321 -0.042892
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85 H 7 Z -0.034216 0.000000 0.000000 0.000000 0.000000
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86 H 8 S 0.000000 -0.080040 -0.185065 0.164904 -0.011419
|
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87 H 8 S 0.000000 0.465888 -0.285834 1.141396 0.316435
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88 H 8 X 0.000000 0.092630 0.044580 0.092124 0.030046
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89 H 8 Y 0.000000 -0.002351 -0.039990 0.070691 0.030250
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90 H 8 Z 0.003048 0.000000 0.000000 0.000000 0.000000
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91 H 9 S 0.000000 0.417934 0.099459 0.150215 0.002366
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92 H 9 S 0.000000 -0.658319 0.095423 1.444937 -0.479565
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93 H 9 X 0.000000 0.087117 0.070642 -0.063268 0.047194
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94 H 9 Y 0.000000 -0.103197 0.021041 0.124704 -0.062908
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95 H 9 Z -0.011386 0.000000 0.000000 0.000000 0.000000
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|
|
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41 42 43 44 45
|
|
0.9561 1.0044 1.0434 1.0781 1.0991
|
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A A A A A
|
|
1 C 1 S 0.176698 -0.160036 0.000000 -0.422048 -0.249735
|
|
2 C 1 S 0.400853 -0.374779 0.000000 -0.946659 -0.601088
|
|
3 C 1 S -1.190966 1.086027 0.000000 1.709819 3.541925
|
|
4 C 1 X 0.003767 0.043967 0.000000 -0.355848 0.154802
|
|
5 C 1 Y 0.247689 -0.123995 0.000000 -0.050400 0.130186
|
|
6 C 1 Z 0.000000 0.000000 0.081426 0.000000 0.000000
|
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7 C 1 X -0.361812 -0.315000 0.000000 0.382717 -1.087402
|
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8 C 1 Y -0.611550 0.573740 0.000000 0.642879 -2.038363
|
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9 C 1 Z 0.000000 0.000000 -0.408628 0.000000 0.000000
|
|
10 C 1 XX 0.091606 -0.036544 0.000000 0.113869 0.206313
|
|
11 C 1 YY -0.142466 0.129170 0.000000 -0.181877 -0.005861
|
|
12 C 1 ZZ 0.050860 -0.092626 0.000000 0.068008 -0.200452
|
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13 C 1 XY 0.111245 0.103154 0.000000 0.044185 0.025582
|
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14 C 1 XZ 0.000000 0.000000 0.110593 0.000000 0.000000
|
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15 C 1 YZ 0.000000 0.000000 0.035055 0.000000 0.000000
|
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16 C 2 S 0.153165 -0.139864 0.000000 0.019623 0.336792
|
|
17 C 2 S 0.313679 -0.358145 0.000000 0.048612 0.725598
|
|
18 C 2 S 0.539928 2.105146 0.000000 0.665626 -3.163053
|
|
19 C 2 X -0.614098 0.032891 0.000000 0.069276 -0.002573
|
|
20 C 2 Y -0.423486 -0.084962 0.000000 0.132605 0.051675
|
|
21 C 2 Z 0.000000 0.000000 0.130448 0.000000 0.000000
|
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22 C 2 X 2.911645 0.137146 0.000000 0.529573 -0.715136
|
|
23 C 2 Y 1.753135 0.830252 0.000000 -0.385297 -2.044599
|
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24 C 2 Z 0.000000 0.000000 -0.617530 0.000000 0.000000
|
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25 C 2 XX 0.144552 0.010665 0.000000 0.039088 0.097294
|
|
26 C 2 YY -0.062643 0.139251 0.000000 -0.053058 -0.118186
|
|
27 C 2 ZZ -0.081908 -0.149916 0.000000 0.013970 0.020891
|
|
28 C 2 XY -0.097907 0.048658 0.000000 0.042896 -0.034291
|
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29 C 2 XZ 0.000000 0.000000 -0.016406 0.000000 0.000000
|
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30 C 2 YZ 0.000000 0.000000 -0.105080 0.000000 0.000000
|
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31 C 3 S 0.064874 -0.148684 0.000000 -0.201862 0.293578
|
|
32 C 3 S 0.187735 -0.320277 0.000000 -0.471027 0.649940
|
|
33 C 3 S -2.347577 0.984006 0.000000 -0.651395 -0.199792
|
|
34 C 3 X -0.335936 -0.297438 0.000000 -0.231336 0.032650
|
|
35 C 3 Y 0.241676 0.441830 0.000000 -0.127436 0.033043
|
|
36 C 3 Z 0.000000 0.000000 -0.116224 0.000000 0.000000
|
|
37 C 3 X 1.608937 1.330252 0.000000 1.072143 -0.737896
|
|
38 C 3 Y -1.732310 -1.518395 0.000000 -0.747802 0.841211
|
|
39 C 3 Z 0.000000 0.000000 0.372600 0.000000 0.000000
|
|
40 C 3 XX -0.121097 -0.088487 0.000000 0.051714 0.087294
|
|
41 C 3 YY -0.028571 0.143052 0.000000 -0.188911 0.042056
|
|
42 C 3 ZZ 0.149669 -0.054566 0.000000 0.137197 -0.129351
|
|
43 C 3 XY 0.050080 0.014448 0.000000 0.006739 -0.064936
|
|
44 C 3 XZ 0.000000 0.000000 -0.002308 0.000000 0.000000
|
|
45 C 3 YZ 0.000000 0.000000 0.063401 0.000000 0.000000
|
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46 N 4 S 0.042053 -0.028127 0.000000 0.027798 -0.010661
|
|
47 N 4 S 0.107200 -0.085164 0.000000 0.053129 -0.016713
|
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48 N 4 S -0.707594 -0.411670 0.000000 0.043170 -0.000261
|
|
49 N 4 X 0.094626 0.433665 0.000000 0.081029 0.456015
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57 N 4 ZZ 0.015713 -0.013852 0.000000 0.008762 -0.002793
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64 N 5 X 0.250585 -0.218524 0.000000 0.426672 -0.256176
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70 N 5 XX 0.012011 0.002488 0.000000 -0.066648 -0.047950
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71 N 5 YY 0.013651 0.015490 0.000000 -0.033239 0.016007
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72 N 5 ZZ -0.025662 -0.017977 0.000000 0.099887 0.031943
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46 47 48 49 50
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1.1058 1.1470 1.1680 1.1907 1.2909
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A A A A A
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7 C 1 X 0.000000 0.000000 -1.519430 -0.267245 0.000000
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8 C 1 Y 0.000000 0.000000 1.410504 -0.260478 0.000000
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32 C 3 S 0.000000 0.000000 -0.487046 -1.253900 0.000000
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33 C 3 S 0.000000 -0.000000 4.454915 6.585227 0.000000
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34 C 3 X 0.000000 0.000000 -0.156535 0.158662 0.000000
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35 C 3 Y 0.000000 0.000000 -0.149462 0.118864 0.000000
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36 C 3 Z 0.116816 0.093477 0.000000 0.000000 0.122131
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37 C 3 X -0.000000 0.000000 -0.886845 -2.616803 0.000000
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38 C 3 Y 0.000000 0.000000 4.069195 0.349772 0.000000
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39 C 3 Z -0.055375 -0.481357 0.000000 0.000000 0.048262
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40 C 3 XX 0.000000 0.000000 -0.047028 0.213506 0.000000
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43 C 3 XY 0.000000 0.000000 -0.032494 -0.116110 0.000000
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44 C 3 XZ 0.196563 0.027730 0.000000 0.000000 0.446962
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45 C 3 YZ -0.319054 -0.075031 0.000000 0.000000 0.232447
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46 N 4 S 0.000000 0.000000 0.056277 0.122246 0.000000
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47 N 4 S 0.000000 0.000000 0.174055 0.285802 0.000000
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48 N 4 S 0.000000 0.000000 1.113009 -0.108308 0.000000
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49 N 4 X 0.000000 0.000000 0.091983 -0.093825 0.000000
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50 N 4 Y 0.000000 0.000000 0.118730 0.038431 0.000000
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51 N 4 Z 0.107458 -0.200019 0.000000 0.000000 -0.120895
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52 N 4 X 0.000000 0.000000 0.227938 0.580161 0.000000
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53 N 4 Y 0.000000 0.000000 -1.167484 -0.365069 0.000000
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54 N 4 Z 0.074590 0.318070 0.000000 0.000000 -0.010626
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55 N 4 XX 0.000000 0.000000 0.026732 -0.009899 0.000000
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56 N 4 YY 0.000000 0.000000 0.028802 0.063801 0.000000
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57 N 4 ZZ 0.000000 0.000000 -0.055535 -0.053902 0.000000
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58 N 4 XY 0.000000 0.000000 -0.027547 -0.045079 0.000000
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59 N 4 XZ -0.133248 -0.010823 0.000000 0.000000 0.060499
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60 N 4 YZ 0.057411 -0.016401 0.000000 0.000000 -0.136926
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61 N 5 S 0.000000 0.000000 -0.030782 -0.047846 0.000000
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62 N 5 S 0.000000 0.000000 -0.103299 -0.150378 0.000000
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63 N 5 S 0.000000 0.000000 -0.562157 -0.562671 0.000000
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64 N 5 X 0.000000 0.000000 0.207885 -0.151372 0.000000
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65 N 5 Y 0.000000 0.000000 -0.438136 -0.005100 0.000000
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66 N 5 Z 0.127562 -0.981472 0.000000 0.000000 0.066520
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67 N 5 X 0.000000 0.000000 -0.198363 0.655252 0.000000
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68 N 5 Y 0.000000 0.000000 2.106900 0.146748 0.000000
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69 N 5 Z 0.104262 1.459291 0.000000 0.000000 -0.305734
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70 N 5 XX 0.000000 0.000000 0.013299 -0.040496 0.000000
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71 N 5 YY 0.000000 0.000000 -0.047463 -0.022625 0.000000
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72 N 5 ZZ 0.000000 0.000000 0.034164 0.063121 0.000000
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74 N 5 XZ 0.087290 0.055049 0.000000 0.000000 -0.025866
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75 N 5 YZ 0.016912 0.000166 0.000000 0.000000 -0.122698
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79 H 6 Y 0.000000 0.000000 -0.070609 0.010957 0.000000
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80 H 6 Z 0.146848 -0.060665 0.000000 0.000000 0.073657
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89 H 8 Y 0.000000 0.000000 0.083495 0.171912 0.000000
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90 H 8 Z 0.169460 0.021784 0.000000 0.000000 0.088887
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91 H 9 S 0.000000 0.000000 0.704630 -0.244676 0.000000
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92 H 9 S 0.000000 0.000000 0.933741 -0.206491 0.000000
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94 H 9 Y 0.000000 0.000000 -0.156578 -0.164465 0.000000
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95 H 9 Z 0.158216 -0.047410 0.000000 0.000000 0.123813
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|
|
|
51 52 53 54 55
|
|
1.3211 1.3255 1.3616 1.4126 1.4551
|
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A A A A A
|
|
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2 C 1 S 0.000000 0.156187 0.000000 -0.237650 -0.643073
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3 C 1 S 0.000000 0.510262 0.000000 -1.195439 0.380162
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4 C 1 X 0.000000 -0.107918 0.000000 -0.228921 0.075801
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5 C 1 Y 0.000000 -0.112466 0.000000 0.175834 0.268201
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6 C 1 Z 0.086335 0.000000 0.090542 0.000000 0.000000
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7 C 1 X -0.000000 -1.051057 0.000000 -1.460667 -0.065289
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8 C 1 Y 0.000000 1.646453 0.000000 -1.295622 1.046968
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9 C 1 Z -0.177160 0.000000 -0.336377 0.000000 0.000000
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10 C 1 XX 0.000000 0.215388 0.000000 -0.231890 -0.125715
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11 C 1 YY 0.000000 -0.107444 0.000000 0.094339 0.018598
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12 C 1 ZZ 0.000000 -0.107944 0.000000 0.137551 0.107117
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14 C 1 XZ 0.541316 -0.000000 -0.296754 0.000000 0.000000
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16 C 2 S 0.000000 -0.055110 0.000000 0.096672 -0.242050
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17 C 2 S 0.000000 -0.060860 0.000000 0.254971 -0.505912
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18 C 2 S -0.000000 -0.618741 -0.000000 1.149711 1.086223
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19 C 2 X 0.000000 0.026999 0.000000 0.136145 -0.021080
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20 C 2 Y 0.000000 -0.072305 0.000000 0.148505 -0.264298
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21 C 2 Z -0.115596 0.000000 -0.038794 0.000000 0.000000
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22 C 2 X 0.000000 1.980666 -0.000000 0.531206 -0.577475
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23 C 2 Y 0.000000 0.407387 0.000000 -0.180606 -0.024684
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24 C 2 Z 0.218110 0.000000 0.051372 0.000000 0.000000
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25 C 2 XX 0.000000 0.034732 0.000000 0.102016 0.012944
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28 C 2 XY 0.000000 0.225287 0.000000 0.039171 0.093690
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29 C 2 XZ 0.059423 0.000000 0.120968 0.000000 0.000000
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31 C 3 S 0.000000 -0.154880 0.000000 0.121380 0.118153
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32 C 3 S -0.000000 -0.380152 0.000000 0.215015 0.255487
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33 C 3 S 0.000000 -0.031388 0.000000 0.394640 -0.523643
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34 C 3 X 0.000000 0.126703 0.000000 0.139037 -0.157608
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35 C 3 Y 0.000000 -0.138510 0.000000 0.164222 -0.049472
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36 C 3 Z -0.011510 0.000000 -0.135900 0.000000 0.000000
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37 C 3 X 0.000000 0.477514 0.000000 2.283845 0.631936
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38 C 3 Y 0.000000 0.228419 0.000000 -0.968619 -0.903145
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39 C 3 Z 0.019498 0.000000 0.237682 0.000000 0.000000
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40 C 3 XX 0.000000 -0.065279 0.000000 0.077279 -0.071850
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41 C 3 YY 0.000000 0.055924 0.000000 0.109072 0.121417
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42 C 3 ZZ 0.000000 0.009355 0.000000 -0.186351 -0.049567
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43 C 3 XY 0.000000 0.143704 0.000000 0.316098 -0.040237
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44 C 3 XZ -0.081112 0.000000 -0.005461 0.000000 0.000000
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45 C 3 YZ -0.049654 0.000000 0.402318 0.000000 0.000000
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46 N 4 S 0.000000 0.009083 0.000000 -0.070738 0.239826
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47 N 4 S 0.000000 0.006112 0.000000 -0.200402 0.567401
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48 N 4 S 0.000000 -0.244266 0.000000 -0.540154 -0.967574
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49 N 4 X 0.000000 0.172713 0.000000 -0.125416 -0.201090
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50 N 4 Y 0.000000 0.472169 0.000000 0.180038 0.143221
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51 N 4 Z 0.050724 0.000000 0.028553 0.000000 0.000000
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52 N 4 X -0.000000 -0.782337 0.000000 -0.107602 2.018692
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53 N 4 Y -0.000000 -1.749223 0.000000 -0.278772 -1.002000
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54 N 4 Z -0.023253 0.000000 -0.019873 0.000000 0.000000
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55 N 4 XX 0.000000 0.000066 0.000000 -0.025833 0.068901
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56 N 4 YY 0.000000 -0.008970 0.000000 -0.008726 -0.072919
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62 N 5 S 0.000000 0.178731 0.000000 -0.016028 0.019494
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63 N 5 S 0.000000 0.339789 0.000000 0.268347 0.840604
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64 N 5 X 0.000000 -0.276163 0.000000 0.064526 -0.093761
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65 N 5 Y 0.000000 -0.280186 0.000000 -0.512673 0.190230
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66 N 5 Z -0.016303 0.000000 0.077046 0.000000 0.000000
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67 N 5 X 0.000000 0.160236 0.000000 -0.557063 -0.252794
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68 N 5 Y 0.000000 0.746142 0.000000 2.651882 -0.272037
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69 N 5 Z -0.054908 0.000000 0.068814 0.000000 0.000000
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70 N 5 XX 0.000000 0.022924 0.000000 -0.007811 0.045894
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71 N 5 YY 0.000000 0.002604 0.000000 0.017312 -0.027965
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72 N 5 ZZ 0.000000 -0.025528 0.000000 -0.009501 -0.017929
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73 N 5 XY 0.000000 -0.027184 0.000000 0.030870 0.055161
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74 N 5 XZ 0.005199 0.000000 0.040960 0.000000 0.000000
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80 H 6 Z 0.228963 0.000000 0.353622 0.000000 0.000000
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81 H 7 S 0.000000 0.074860 0.000000 0.021435 1.065704
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83 H 7 X 0.000000 -0.107093 0.000000 0.079938 0.128560
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88 H 8 X 0.000000 -0.052786 0.000000 -0.091201 -0.044381
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89 H 8 Y 0.000000 -0.099235 0.000000 0.005108 0.177867
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90 H 8 Z -0.306511 0.000000 -0.036115 0.000000 0.000000
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91 H 9 S 0.000000 -0.050353 0.000000 -0.662447 -0.395684
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92 H 9 S 0.000000 -0.081743 0.000000 -0.800615 -0.291306
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93 H 9 X 0.000000 -0.063352 0.000000 -0.001499 -0.040012
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94 H 9 Y 0.000000 0.003565 0.000000 0.124028 0.079930
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95 H 9 Z 0.040439 0.000000 -0.330486 0.000000 0.000000
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|
|
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56 57 58 59 60
|
|
1.4756 1.5612 1.6864 1.7439 1.7822
|
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A A A A A
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2 C 1 S 0.000000 0.015403 0.078545 0.084714 -0.019775
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4 C 1 X 0.000000 -0.028050 0.184534 0.005964 -0.349695
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5 C 1 Y 0.000000 0.154672 0.132863 -0.067687 0.101807
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7 C 1 X 0.000000 0.278887 0.560807 0.297685 -1.627350
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34 C 3 X 0.000000 -0.014058 -0.191845 -0.227286 0.072153
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36 C 3 Z -0.027168 0.000000 0.000000 0.000000 0.000000
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53 N 4 Y 0.000000 0.167274 -0.717567 0.572524 -0.543151
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54 N 4 Z 0.284891 0.000000 0.000000 0.000000 0.000000
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55 N 4 XX 0.000000 0.059810 -0.073088 -0.016739 0.012929
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57 N 4 ZZ 0.000000 -0.020459 0.199360 -0.019900 -0.007761
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58 N 4 XY 0.000000 -0.091298 -0.040622 -0.015769 0.045780
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59 N 4 XZ 0.156256 0.000000 0.000000 0.000000 0.000000
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62 N 5 S 0.000000 -0.258722 -0.477317 -0.324520 -0.306102
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63 N 5 S 0.000000 1.167173 2.170842 0.183592 2.183659
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64 N 5 X 0.000000 0.144823 -0.181496 0.170382 -0.360235
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65 N 5 Y 0.000000 0.017534 -0.112295 0.026156 0.270006
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66 N 5 Z 0.169632 0.000000 0.000000 0.000000 0.000000
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67 N 5 X 0.000000 -0.679804 -0.640033 -0.336563 -0.335846
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68 N 5 Y 0.000000 -0.028449 0.243920 0.021952 0.342611
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69 N 5 Z 0.477602 0.000000 0.000000 0.000000 0.000000
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70 N 5 XX 0.000000 0.134068 -0.050298 -0.086834 -0.013026
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71 N 5 YY 0.000000 -0.111281 -0.064985 0.052149 -0.065124
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72 N 5 ZZ 0.000000 -0.022787 0.115283 0.034685 0.078150
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73 N 5 XY 0.000000 0.022904 -0.033531 -0.012162 0.053923
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74 N 5 XZ 0.204554 0.000000 0.000000 0.000000 0.000000
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75 N 5 YZ 0.032929 0.000000 0.000000 0.000000 0.000000
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80 H 6 Z 0.065281 0.000000 0.000000 0.000000 0.000000
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85 H 7 Z -0.389017 0.000000 0.000000 0.000000 0.000000
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87 H 8 S 0.000000 0.096616 -0.434588 0.062769 0.030269
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95 H 9 Z 0.199394 0.000000 0.000000 0.000000 0.000000
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61 62 63 64 65
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1.8059 1.8225 1.8711 1.9105 1.9544
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4 C 1 X 0.000000 0.356565 0.153761 0.000000 0.089604
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6 C 1 Z -0.078017 0.000000 0.000000 -0.158774 0.000000
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7 C 1 X 0.000000 0.112657 0.324521 0.000000 0.114752
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8 C 1 Y 0.000000 -0.364450 0.134999 0.000000 -1.411779
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9 C 1 Z -0.392749 0.000000 0.000000 -0.308345 0.000000
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10 C 1 XX 0.000000 -0.156721 0.185227 0.000000 0.244872
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11 C 1 YY 0.000000 -0.015401 0.000954 0.000000 -0.156914
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12 C 1 ZZ 0.000000 0.172122 -0.186180 0.000000 -0.087958
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14 C 1 XZ 0.300794 0.000000 0.000000 -0.061435 0.000000
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15 C 1 YZ 0.099454 0.000000 0.000000 -0.326834 0.000000
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16 C 2 S 0.000000 0.276156 0.116087 0.000000 0.041314
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17 C 2 S 0.000000 0.524020 0.239401 0.000000 0.055949
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18 C 2 S 0.000000 -4.644593 -1.799994 0.000000 1.522112
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19 C 2 X 0.000000 0.023936 0.115314 0.000000 -0.123100
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20 C 2 Y 0.000000 0.024077 -0.115259 0.000000 0.290475
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21 C 2 Z -0.216814 0.000000 0.000000 -0.121922 0.000000
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22 C 2 X 0.000000 -3.281547 -0.697028 0.000000 -0.319152
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23 C 2 Y 0.000000 -1.590529 -2.372931 0.000000 0.666165
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24 C 2 Z -0.796709 0.000000 0.000000 0.021003 0.000000
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25 C 2 XX 0.000000 -0.233206 0.143559 0.000000 -0.140931
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26 C 2 YY 0.000000 0.062867 -0.294145 0.000000 0.024420
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27 C 2 ZZ 0.000000 0.170339 0.150587 0.000000 0.116511
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28 C 2 XY 0.000000 -0.162996 -0.031149 0.000000 0.423715
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29 C 2 XZ -0.247207 0.000000 0.000000 0.368534 0.000000
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31 C 3 S 0.000000 -0.106669 -0.230766 0.000000 0.190125
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32 C 3 S 0.000000 -0.163872 -0.455218 0.000000 0.378545
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33 C 3 S -0.000000 5.778680 2.416700 0.000000 -0.961150
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34 C 3 X 0.000000 -0.097129 0.213367 0.000000 -0.317976
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35 C 3 Y 0.000000 0.155138 0.058039 0.000000 -0.042177
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36 C 3 Z 0.093827 0.000000 0.000000 -0.204966 0.000000
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37 C 3 X 0.000000 -1.552339 0.320245 0.000000 0.153690
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38 C 3 Y -0.000000 2.209393 2.616364 0.000000 -1.182056
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39 C 3 Z 0.550529 0.000000 0.000000 -0.296212 0.000000
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40 C 3 XX 0.000000 -0.155529 -0.003222 0.000000 0.076243
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41 C 3 YY 0.000000 0.190430 0.412962 0.000000 -0.178153
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42 C 3 ZZ 0.000000 -0.034900 -0.409740 0.000000 0.101910
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43 C 3 XY 0.000000 0.026048 0.203999 0.000000 -0.180991
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44 C 3 XZ -0.477834 0.000000 0.000000 -0.143529 0.000000
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45 C 3 YZ -0.077204 0.000000 0.000000 0.214942 0.000000
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46 N 4 S 0.000000 -0.194461 -0.334642 0.000000 0.189519
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47 N 4 S 0.000000 -0.387494 -0.652704 0.000000 0.378317
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48 N 4 S 0.000000 1.796096 2.985135 0.000000 -1.551755
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49 N 4 X 0.000000 -0.099777 -0.216827 0.000000 -0.119115
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51 N 4 Z -0.095990 0.000000 0.000000 -0.092745 0.000000
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52 N 4 X 0.000000 1.397637 0.615659 0.000000 0.096474
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53 N 4 Y 0.000000 -0.669668 -0.408149 0.000000 1.776186
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54 N 4 Z 0.981302 0.000000 0.000000 0.100861 0.000000
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55 N 4 XX 0.000000 -0.103075 -0.024531 0.000000 0.011126
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56 N 4 YY 0.000000 0.017826 -0.075970 0.000000 0.041666
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57 N 4 ZZ 0.000000 0.085249 0.100501 0.000000 -0.052792
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58 N 4 XY 0.000000 -0.006943 -0.041647 0.000000 -0.003823
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59 N 4 XZ 0.052864 0.000000 0.000000 0.157011 0.000000
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60 N 4 YZ -0.118213 0.000000 0.000000 -0.014164 0.000000
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61 N 5 S 0.000000 0.692689 0.177138 0.000000 -0.024800
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62 N 5 S 0.000000 1.437314 0.296390 0.000000 -0.030027
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63 N 5 S 0.000000 -4.220991 -2.684822 0.000000 0.291612
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64 N 5 X 0.000000 0.045785 0.307356 0.000000 -0.089776
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65 N 5 Y 0.000000 -0.019191 0.164892 0.000000 -0.326393
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66 N 5 Z 0.022474 0.000000 0.000000 -0.161671 0.000000
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67 N 5 X 0.000000 1.301398 0.202379 0.000000 0.043444
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68 N 5 Y 0.000000 0.677490 0.685298 0.000000 -0.167698
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69 N 5 Z -0.008991 0.000000 0.000000 0.335161 0.000000
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70 N 5 XX 0.000000 0.207124 -0.057344 0.000000 -0.101890
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71 N 5 YY 0.000000 -0.010314 0.129125 0.000000 0.061228
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79 H 6 Y 0.000000 -0.011499 0.013911 0.000000 0.209595
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80 H 6 Z 0.193314 0.000000 0.000000 0.701409 0.000000
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85 H 7 Z -0.659737 0.000000 0.000000 0.168816 0.000000
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86 H 8 S 0.000000 -0.167910 -0.255037 0.000000 -0.322964
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87 H 8 S 0.000000 -0.982392 -0.556160 0.000000 0.035738
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88 H 8 X 0.000000 0.261195 -0.284198 0.000000 0.122715
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89 H 8 Y 0.000000 -0.181540 0.387555 0.000000 0.207551
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90 H 8 Z 0.489811 0.000000 0.000000 0.477713 0.000000
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91 H 9 S 0.000000 -0.067200 0.143163 0.000000 -0.165637
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92 H 9 S 0.000000 0.547837 0.497864 0.000000 -0.259752
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93 H 9 X 0.000000 0.203603 -0.489034 0.000000 0.063500
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94 H 9 Y 0.000000 0.021039 -0.297882 0.000000 0.169374
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95 H 9 Z -0.326733 0.000000 0.000000 0.684404 0.000000
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|
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66 67 68 69 70
|
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1.9597 2.0578 2.0763 2.1014 2.1416
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A A A A A
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2 C 1 S 0.000000 0.152956 0.000000 -0.322326 0.567068
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3 C 1 S 0.000000 2.628644 0.000000 -0.482033 -2.636462
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4 C 1 X 0.000000 -0.076696 0.000000 0.052051 0.262594
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5 C 1 Y 0.000000 -0.204577 0.000000 -0.138283 0.101312
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6 C 1 Z 0.064508 0.000000 -0.168065 0.000000 0.000000
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7 C 1 X 0.000000 0.030128 0.000000 0.482299 0.690777
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8 C 1 Y 0.000000 -2.044318 0.000000 -0.433493 1.539654
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9 C 1 Z 0.257386 0.000000 -0.129524 0.000000 0.000000
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10 C 1 XX 0.000000 -0.232639 0.000000 -0.480125 -0.420026
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11 C 1 YY 0.000000 0.254040 0.000000 0.482165 -0.230333
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12 C 1 ZZ 0.000000 -0.021400 0.000000 -0.002041 0.650359
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13 C 1 XY 0.000000 0.001621 0.000000 0.096090 -0.184391
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14 C 1 XZ -0.482948 0.000000 -0.239315 0.000000 0.000000
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15 C 1 YZ 0.021144 0.000000 -0.617307 0.000000 0.000000
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17 C 2 S 0.000000 0.595329 0.000000 0.447409 -0.214611
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18 C 2 S 0.000000 1.658702 0.000000 1.180821 3.470505
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19 C 2 X 0.000000 0.417496 0.000000 -0.256017 0.030936
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20 C 2 Y 0.000000 -0.022948 0.000000 0.354418 -0.031763
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21 C 2 Z -0.182192 0.000000 0.099144 0.000000 0.000000
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22 C 2 X 0.000000 1.458598 0.000000 -0.068289 1.633908
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23 C 2 Y 0.000000 -0.366603 0.000000 0.433754 1.703993
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24 C 2 Z -0.070315 0.000000 0.051764 0.000000 0.000000
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26 C 2 YY 0.000000 -0.333751 0.000000 0.152227 0.443198
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27 C 2 ZZ 0.000000 0.243930 0.000000 0.158638 -0.415677
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28 C 2 XY 0.000000 0.195627 0.000000 -0.072562 -0.223927
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29 C 2 XZ -0.367368 0.000000 -0.488785 0.000000 0.000000
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30 C 2 YZ 0.684091 0.000000 -0.145969 0.000000 0.000000
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31 C 3 S 0.000000 0.224944 0.000000 0.294180 -0.142530
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32 C 3 S 0.000000 0.395675 0.000000 0.642822 -0.276009
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33 C 3 S 0.000000 -2.184036 0.000000 -0.830575 -1.873178
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34 C 3 X 0.000000 0.180927 0.000000 -0.077482 0.242604
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35 C 3 Y 0.000000 0.225067 0.000000 0.015323 0.164537
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36 C 3 Z 0.129318 0.000000 0.184672 0.000000 0.000000
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37 C 3 X 0.000000 1.612121 0.000000 0.339957 0.772343
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38 C 3 Y 0.000000 -0.401703 0.000000 -0.506448 -0.449599
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39 C 3 Z 0.199941 0.000000 0.030778 0.000000 0.000000
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40 C 3 XX 0.000000 -0.471583 0.000000 0.112882 -0.301426
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41 C 3 YY 0.000000 0.115561 0.000000 -0.156920 0.518680
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42 C 3 ZZ 0.000000 0.356022 0.000000 0.044038 -0.217255
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43 C 3 XY 0.000000 -0.143292 0.000000 0.369529 -0.019924
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44 C 3 XZ -0.564640 0.000000 -0.033946 0.000000 0.000000
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45 C 3 YZ -0.161419 0.000000 -0.399554 0.000000 0.000000
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46 N 4 S 0.000000 0.413142 0.000000 0.001867 0.144581
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47 N 4 S 0.000000 0.899711 0.000000 -0.016081 0.324485
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48 N 4 S 0.000000 -1.743202 0.000000 -0.316315 -0.297955
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49 N 4 X 0.000000 0.448021 0.000000 0.199521 0.258906
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50 N 4 Y 0.000000 -0.267817 0.000000 0.007668 0.272062
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51 N 4 Z -0.111972 0.000000 -0.075457 0.000000 0.000000
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52 N 4 X 0.000000 -2.242562 0.000000 0.076174 0.203224
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53 N 4 Y 0.000000 0.310108 0.000000 1.485807 1.536795
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54 N 4 Z -0.626640 0.000000 -0.104858 0.000000 0.000000
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55 N 4 XX 0.000000 0.010725 0.000000 0.071289 0.016605
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56 N 4 YY 0.000000 0.108007 0.000000 -0.103038 0.061650
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58 N 4 XY 0.000000 0.030753 0.000000 -0.111778 0.168618
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59 N 4 XZ -0.041597 0.000000 0.050949 0.000000 0.000000
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60 N 4 YZ -0.091006 0.000000 -0.027763 0.000000 0.000000
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61 N 5 S 0.000000 0.412385 0.000000 -0.074968 -0.238256
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62 N 5 S 0.000000 0.854865 0.000000 -0.169288 -0.517389
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63 N 5 S 0.000000 -2.514015 0.000000 0.248670 1.662596
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64 N 5 X 0.000000 0.106210 0.000000 0.083087 0.186457
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65 N 5 Y 0.000000 -0.135419 0.000000 0.300053 0.216553
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66 N 5 Z 0.192975 0.000000 -0.056966 0.000000 0.000000
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67 N 5 X 0.000000 0.507220 0.000000 -0.224096 -0.673079
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68 N 5 Y 0.000000 -0.057754 0.000000 -0.146381 -0.069276
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69 N 5 Z -0.064676 0.000000 0.158347 0.000000 0.000000
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70 N 5 XX 0.000000 0.151465 0.000000 0.011818 0.164148
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71 N 5 YY 0.000000 -0.075186 0.000000 -0.078186 -0.309434
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72 N 5 ZZ 0.000000 -0.076279 0.000000 0.066368 0.145286
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73 N 5 XY 0.000000 0.078730 0.000000 0.005882 0.036299
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74 N 5 XZ 0.116710 0.000000 -0.149306 0.000000 0.000000
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75 N 5 YZ 0.092805 0.000000 0.030085 0.000000 0.000000
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76 H 6 S 0.000000 0.027083 0.000000 -0.066566 0.031969
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77 H 6 S 0.000000 0.612706 0.000000 0.385372 -0.454461
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78 H 6 X 0.000000 -0.170629 0.000000 -0.035470 0.024544
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79 H 6 Y 0.000000 -0.018331 0.000000 -0.368553 0.182680
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80 H 6 Z -0.149178 0.000000 0.758618 0.000000 0.000000
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81 H 7 S 0.000000 -0.592133 0.000000 -0.229090 -0.161233
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82 H 7 S 0.000000 -0.188543 0.000000 -0.033051 -0.110955
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83 H 7 X 0.000000 0.231183 0.000000 -0.052686 -0.347685
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84 H 7 Y 0.000000 0.153904 0.000000 -0.640729 -0.360256
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85 H 7 Z 0.543597 0.000000 0.164112 0.000000 0.000000
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86 H 8 S 0.000000 -0.014503 0.000000 -0.025364 0.127556
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87 H 8 S 0.000000 0.251508 0.000000 -0.087718 0.588416
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88 H 8 X 0.000000 -0.192454 0.000000 -0.206429 -0.316046
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89 H 8 Y 0.000000 0.160450 0.000000 -0.102997 0.070493
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90 H 8 Z 0.383703 0.000000 -0.510247 0.000000 0.000000
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91 H 9 S 0.000000 -0.074228 0.000000 0.112421 -0.146114
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92 H 9 S 0.000000 -0.271941 0.000000 -0.274594 0.009883
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93 H 9 X 0.000000 -0.276437 0.000000 0.148844 -0.010595
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94 H 9 Y 0.000000 0.049981 0.000000 -0.285473 0.243115
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95 H 9 Z -0.070490 0.000000 -0.448758 0.000000 0.000000
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|
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71 72 73 74 75
|
|
2.1749 2.2121 2.2585 2.4085 2.4155
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A A A A A
|
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1 C 1 S 0.415512 0.000000 0.161868 0.080558 0.000000
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3 C 1 S -1.210108 0.000000 -0.050582 1.936917 0.000000
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4 C 1 X -0.269244 0.000000 -0.169364 -0.092308 0.000000
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5 C 1 Y 0.050333 0.000000 0.040915 0.096420 0.000000
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6 C 1 Z 0.000000 0.005318 0.000000 0.000000 -0.160171
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7 C 1 X 0.079068 0.000000 -0.303803 0.037305 0.000000
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8 C 1 Y 1.013489 0.000000 0.218030 -0.471397 0.000000
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9 C 1 Z 0.000000 0.092452 0.000000 0.000000 -0.136411
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10 C 1 XX -0.389697 0.000000 -0.113506 0.538526 0.000000
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11 C 1 YY -0.235099 0.000000 -0.085483 -0.118503 0.000000
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12 C 1 ZZ 0.624797 0.000000 0.198989 -0.420023 0.000000
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13 C 1 XY 0.097793 0.000000 0.155939 0.061344 0.000000
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14 C 1 XZ 0.000000 0.251206 0.000000 0.000000 0.153500
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15 C 1 YZ 0.000000 -0.211294 0.000000 0.000000 0.192080
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16 C 2 S -0.261675 0.000000 0.174806 0.334250 0.000000
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17 C 2 S -0.495002 0.000000 0.225308 0.658696 0.000000
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18 C 2 S 0.601224 0.000000 -4.859484 -1.566481 0.000000
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19 C 2 X 0.023028 0.000000 -0.768296 0.136029 0.000000
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20 C 2 Y 0.311898 0.000000 0.005273 -0.276071 0.000000
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21 C 2 Z 0.000000 0.071159 0.000000 0.000000 0.112278
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22 C 2 X 0.859411 0.000000 -2.135277 -0.178917 0.000000
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23 C 2 Y -0.114093 0.000000 -0.634104 -0.883845 0.000000
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24 C 2 Z 0.000000 -0.026278 0.000000 0.000000 0.100891
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25 C 2 XX 0.117800 0.000000 -0.661367 -0.514708 0.000000
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27 C 2 ZZ -0.408607 0.000000 0.778400 0.229729 0.000000
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28 C 2 XY 0.350994 0.000000 0.199086 0.136980 0.000000
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29 C 2 XZ 0.000000 0.730571 0.000000 0.000000 -0.154273
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31 C 3 S -0.092981 0.000000 -0.333013 0.253419 0.000000
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32 C 3 S -0.155732 0.000000 -0.532023 0.484349 0.000000
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33 C 3 S 0.434795 0.000000 5.139831 -0.865603 0.000000
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34 C 3 X 0.141641 0.000000 -0.667725 -0.266652 0.000000
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35 C 3 Y -0.132820 0.000000 0.218002 -0.134874 0.000000
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36 C 3 Z 0.000000 -0.019782 0.000000 0.000000 0.110619
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37 C 3 X -0.002217 0.000000 -2.336019 -0.269591 0.000000
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38 C 3 Y 1.565132 0.000000 1.709825 -0.350451 0.000000
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39 C 3 Z 0.000000 0.100024 0.000000 0.000000 0.126191
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40 C 3 XX 0.046004 0.000000 0.814367 -0.614173 0.000000
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41 C 3 YY 0.058232 0.000000 0.135530 0.345813 0.000000
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42 C 3 ZZ -0.104236 0.000000 -0.949897 0.268360 0.000000
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43 C 3 XY 0.319497 0.000000 -0.040850 0.113807 0.000000
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44 C 3 XZ 0.000000 0.771349 0.000000 0.000000 0.141406
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45 C 3 YZ 0.000000 -0.347979 0.000000 0.000000 0.291562
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46 N 4 S -0.090929 0.000000 0.068387 -0.330551 0.000000
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47 N 4 S -0.213137 0.000000 0.158043 -0.749843 0.000000
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48 N 4 S 0.447539 0.000000 0.481140 0.596580 0.000000
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49 N 4 X 0.301100 0.000000 0.228408 -0.008704 0.000000
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50 N 4 Y 0.103787 0.000000 -0.216416 -0.029101 0.000000
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51 N 4 Z 0.000000 -0.071967 0.000000 0.000000 -0.007447
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52 N 4 X -0.683614 0.000000 -0.633282 -0.415350 0.000000
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53 N 4 Y 0.051516 0.000000 -0.347240 -1.192737 0.000000
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54 N 4 Z 0.000000 0.006054 0.000000 0.000000 -0.038200
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55 N 4 XX 0.098288 0.000000 -0.039678 -0.126120 0.000000
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56 N 4 YY -0.190790 0.000000 -0.008475 0.036305 0.000000
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57 N 4 ZZ 0.092503 0.000000 0.048153 0.089816 0.000000
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58 N 4 XY -0.153537 0.000000 -0.029290 -0.265941 0.000000
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59 N 4 XZ 0.000000 0.351311 0.000000 0.000000 0.357387
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60 N 4 YZ 0.000000 -0.167354 0.000000 0.000000 0.782761
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61 N 5 S 0.274496 0.000000 0.052442 -0.119998 0.000000
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62 N 5 S 0.587002 0.000000 0.090562 -0.276618 0.000000
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63 N 5 S -0.939542 0.000000 -0.941628 0.006789 0.000000
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64 N 5 X -0.281841 0.000000 -0.038593 0.113858 0.000000
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65 N 5 Y 0.276336 0.000000 0.262991 0.045902 0.000000
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66 N 5 Z 0.000000 0.051713 0.000000 0.000000 -0.012478
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67 N 5 X 0.346476 0.000000 0.353914 0.152121 0.000000
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68 N 5 Y 0.518358 0.000000 0.382950 -1.018215 0.000000
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69 N 5 Z 0.000000 -0.306177 0.000000 0.000000 -0.090620
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70 N 5 XX -0.112452 0.000000 0.018897 0.018625 0.000000
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71 N 5 YY 0.164221 0.000000 0.068845 0.000395 0.000000
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72 N 5 ZZ -0.051769 0.000000 -0.087742 -0.019020 0.000000
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73 N 5 XY -0.124851 0.000000 -0.085303 0.161013 0.000000
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74 N 5 XZ 0.000000 0.354487 0.000000 0.000000 0.023869
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75 N 5 YZ 0.000000 0.023547 0.000000 0.000000 0.662092
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76 H 6 S -0.010029 0.000000 -0.032826 -0.211813 0.000000
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77 H 6 S -0.365249 0.000000 -0.085062 -0.129184 0.000000
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78 H 6 X 0.031378 0.000000 0.014375 -0.084016 0.000000
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79 H 6 Y 0.168551 0.000000 0.079454 0.393838 0.000000
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80 H 6 Z 0.000000 0.108839 0.000000 0.000000 -0.000001
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81 H 7 S -0.315605 0.000000 -0.173381 0.053087 0.000000
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82 H 7 S 0.019534 0.000000 -0.114462 0.198656 0.000000
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83 H 7 X 0.360041 0.000000 0.252316 0.424385 0.000000
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84 H 7 Y -0.039297 0.000000 0.098633 0.012944 0.000000
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85 H 7 Z 0.000000 0.310207 0.000000 0.000000 -0.009432
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86 H 8 S -0.124565 0.000000 0.139983 -0.054456 0.000000
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87 H 8 S 0.386285 0.000000 -0.475340 -0.246073 0.000000
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88 H 8 X 0.158174 0.000000 -0.077247 -0.525840 0.000000
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89 H 8 Y 0.373635 0.000000 -0.224025 0.175333 0.000000
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90 H 8 Z 0.000000 0.497818 0.000000 0.000000 -0.021974
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91 H 9 S 0.337386 0.000000 -0.054507 0.021453 0.000000
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92 H 9 S 0.363605 0.000000 0.759005 -0.015711 0.000000
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93 H 9 X 0.073021 0.000000 -0.061936 0.500985 0.000000
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94 H 9 Y -0.188412 0.000000 0.298293 0.164073 0.000000
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95 H 9 Z 0.000000 -0.608048 0.000000 0.000000 0.014427
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|
|
|
76 77 78 79 80
|
|
2.4753 2.5809 2.6088 2.6571 2.7503
|
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A A A A A
|
|
1 C 1 S -0.077160 0.008745 0.008828 0.000000 0.000000
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2 C 1 S -0.188685 -0.029423 0.005606 0.000000 0.000000
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3 C 1 S -1.142730 -0.364081 -0.123593 0.000000 0.000000
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4 C 1 X 0.406152 0.096817 -0.128664 0.000000 0.000000
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5 C 1 Y 0.591290 -0.227694 0.683847 0.000000 0.000000
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6 C 1 Z 0.000000 0.000000 0.000000 0.093982 -0.059966
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7 C 1 X 0.723429 1.231805 0.505798 0.000000 0.000000
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8 C 1 Y 0.511141 -0.335584 0.044032 0.000000 0.000000
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9 C 1 Z 0.000000 0.000000 0.000000 0.165236 -0.092180
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10 C 1 XX -0.226162 0.139777 -0.166849 0.000000 0.000000
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11 C 1 YY 0.101969 -0.268486 0.106704 0.000000 0.000000
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12 C 1 ZZ 0.124193 0.128709 0.060146 0.000000 0.000000
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13 C 1 XY -0.313435 0.745404 0.787290 0.000000 0.000000
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14 C 1 XZ 0.000000 0.000000 0.000000 0.324621 0.562449
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15 C 1 YZ 0.000000 0.000000 0.000000 -0.363615 0.340245
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16 C 2 S -0.034154 0.190425 0.084914 0.000000 0.000000
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17 C 2 S -0.030992 0.509616 0.195450 0.000000 0.000000
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18 C 2 S 0.580949 1.719326 1.308765 0.000000 0.000000
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19 C 2 X -0.180943 -0.038319 -0.112022 0.000000 0.000000
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20 C 2 Y -0.497232 0.308378 0.188693 0.000000 0.000000
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21 C 2 Z 0.000000 0.000000 0.000000 -0.080479 -0.054414
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22 C 2 X -0.051953 -0.370346 0.099316 0.000000 0.000000
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23 C 2 Y -0.323111 1.145863 0.750134 0.000000 0.000000
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24 C 2 Z 0.000000 0.000000 0.000000 -0.136357 -0.027871
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25 C 2 XX 0.648214 0.131296 -0.067956 0.000000 0.000000
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26 C 2 YY -0.485496 0.313580 0.068541 0.000000 0.000000
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27 C 2 ZZ -0.162718 -0.444876 -0.000585 0.000000 0.000000
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28 C 2 XY -0.259745 -0.375629 0.026936 0.000000 0.000000
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29 C 2 XZ 0.000000 0.000000 0.000000 -0.483752 -0.329806
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30 C 2 YZ 0.000000 0.000000 0.000000 -0.410880 0.075592
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31 C 3 S -0.107225 -0.179144 0.019951 0.000000 0.000000
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32 C 3 S -0.259760 -0.449548 0.041185 0.000000 0.000000
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33 C 3 S -0.336890 -1.094466 -0.808603 0.000000 0.000000
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34 C 3 X 0.292651 -0.072192 0.080586 0.000000 0.000000
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35 C 3 Y -0.055182 0.306479 -0.757691 0.000000 0.000000
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36 C 3 Z 0.000000 0.000000 0.000000 0.127466 -0.027286
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37 C 3 X 0.298974 -0.635480 0.083178 0.000000 0.000000
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38 C 3 Y -0.146818 -0.404979 -0.944602 0.000000 0.000000
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39 C 3 Z 0.000000 0.000000 0.000000 0.218506 -0.047700
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40 C 3 XX -0.039575 -0.363379 0.179680 0.000000 0.000000
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41 C 3 YY -0.136184 0.038783 -0.139937 0.000000 0.000000
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42 C 3 ZZ 0.175759 0.324597 -0.039743 0.000000 0.000000
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43 C 3 XY -0.190747 -0.190423 -0.381845 0.000000 0.000000
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44 C 3 XZ 0.000000 0.000000 0.000000 -0.310643 -0.392968
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45 C 3 YZ 0.000000 0.000000 0.000000 0.664600 -0.325566
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46 N 4 S -0.363845 -0.082595 0.138346 0.000000 0.000000
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47 N 4 S -0.720745 -0.253530 0.288144 0.000000 0.000000
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48 N 4 S 1.749760 -0.868060 -0.528760 0.000000 0.000000
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49 N 4 X 0.455863 -0.248455 -0.249133 0.000000 0.000000
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50 N 4 Y -0.289301 -0.115003 -0.058557 0.000000 0.000000
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51 N 4 Z 0.000000 0.000000 0.000000 0.034786 0.014805
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52 N 4 X 1.674775 0.603878 -0.460729 0.000000 0.000000
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53 N 4 Y -0.007138 1.968855 1.384478 0.000000 0.000000
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54 N 4 Z 0.000000 0.000000 0.000000 0.036588 0.118598
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55 N 4 XX 0.312724 0.192710 0.034119 0.000000 0.000000
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56 N 4 YY 0.142556 -0.486224 -0.065843 0.000000 0.000000
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57 N 4 ZZ -0.455280 0.293514 0.031724 0.000000 0.000000
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58 N 4 XY 0.068851 0.079806 0.119880 0.000000 0.000000
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59 N 4 XZ 0.000000 0.000000 0.000000 0.309191 0.845555
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60 N 4 YZ 0.000000 0.000000 0.000000 -0.231938 0.191836
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61 N 5 S 0.029857 0.284282 -0.103453 0.000000 0.000000
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62 N 5 S 0.084719 0.624385 -0.130252 0.000000 0.000000
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63 N 5 S 0.162395 -0.440558 1.642629 0.000000 0.000000
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64 N 5 X -0.021109 -0.312636 -0.236629 0.000000 0.000000
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65 N 5 Y -0.129049 0.237510 0.194646 0.000000 0.000000
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66 N 5 Z 0.000000 0.000000 0.000000 -0.024275 -0.003887
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67 N 5 X -0.150756 0.371281 -0.815838 0.000000 0.000000
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68 N 5 Y -0.004315 -1.213307 -0.703833 0.000000 0.000000
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69 N 5 Z 0.000000 0.000000 0.000000 -0.487524 0.160683
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70 N 5 XX -0.003768 -0.227257 0.505477 0.000000 0.000000
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71 N 5 YY 0.077707 0.148926 0.160528 0.000000 0.000000
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72 N 5 ZZ -0.073939 0.078331 -0.666005 0.000000 0.000000
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73 N 5 XY -0.007489 0.002159 0.132023 0.000000 0.000000
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74 N 5 XZ 0.000000 0.000000 0.000000 0.886778 -0.241017
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75 N 5 YZ 0.000000 0.000000 0.000000 0.009898 -0.679388
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76 H 6 S -0.195888 0.272826 -0.449036 0.000000 0.000000
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77 H 6 S -0.289588 0.152629 -0.130832 0.000000 0.000000
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78 H 6 X 0.090136 -0.650274 -0.390109 0.000000 0.000000
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79 H 6 Y 0.430471 -0.187577 0.640117 0.000000 0.000000
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80 H 6 Z 0.000000 0.000000 0.000000 0.124035 -0.208925
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81 H 7 S 0.459547 0.038736 -0.453641 0.000000 0.000000
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82 H 7 S 0.611011 -0.011862 -0.319149 0.000000 0.000000
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83 H 7 X 0.583943 0.022491 -0.359484 0.000000 0.000000
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84 H 7 Y -0.450027 -0.215898 0.051257 0.000000 0.000000
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85 H 7 Z 0.000000 0.000000 0.000000 0.187320 0.307796
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86 H 8 S -0.280422 -0.134348 -0.076320 0.000000 0.000000
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87 H 8 S -0.334414 -0.108087 0.075317 0.000000 0.000000
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88 H 8 X -0.158183 -0.077595 -0.049066 0.000000 0.000000
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89 H 8 Y -0.533000 -0.254098 -0.091777 0.000000 0.000000
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90 H 8 Z 0.000000 0.000000 0.000000 -0.340461 -0.102450
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91 H 9 S -0.053075 0.349861 -0.550079 0.000000 0.000000
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92 H 9 S -0.096963 0.355971 -0.378156 0.000000 0.000000
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93 H 9 X -0.154220 -0.184602 0.229705 0.000000 0.000000
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94 H 9 Y -0.102026 0.558223 -0.603426 0.000000 0.000000
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95 H 9 Z 0.000000 0.000000 0.000000 0.369135 -0.019909
|
|
|
|
81 82 83 84 85
|
|
2.7754 2.7824 2.8613 2.9268 3.0350
|
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A A A A A
|
|
1 C 1 S -0.029136 0.000000 -0.186976 -0.204536 -0.170537
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|
2 C 1 S -0.064594 0.000000 -0.388708 -0.589410 -0.433073
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3 C 1 S -0.125251 0.000000 -1.035577 -2.350567 -0.817439
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4 C 1 X -0.542272 0.000000 -0.214535 0.137305 -0.265712
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5 C 1 Y 0.067878 0.000000 -0.064008 -0.507226 -0.469865
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6 C 1 Z 0.000000 0.129948 0.000000 0.000000 0.000000
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7 C 1 X -0.774070 0.000000 0.014608 0.408685 -0.365353
|
|
8 C 1 Y -0.057953 0.000000 0.433735 0.339629 -0.114049
|
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9 C 1 Z 0.000000 0.120354 0.000000 0.000000 0.000000
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10 C 1 XX -0.041131 0.000000 0.291190 -0.166243 0.599654
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|
11 C 1 YY -0.008616 0.000000 -0.368415 -0.570977 -0.905174
|
|
12 C 1 ZZ 0.049747 0.000000 0.077225 0.737221 0.305520
|
|
13 C 1 XY 0.127968 0.000000 0.122881 -0.004968 -0.080921
|
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14 C 1 XZ 0.000000 0.323102 0.000000 0.000000 0.000000
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15 C 1 YZ 0.000000 -0.570504 0.000000 0.000000 0.000000
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16 C 2 S -0.177369 0.000000 -0.314772 -0.057904 0.089025
|
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17 C 2 S -0.279532 0.000000 -0.714156 -0.168827 0.245087
|
|
18 C 2 S 2.832328 0.000000 0.078950 -0.902061 0.243097
|
|
19 C 2 X -0.685885 0.000000 0.456004 0.000334 -0.147293
|
|
20 C 2 Y -0.270613 0.000000 0.431621 -0.521089 0.013081
|
|
21 C 2 Z 0.000000 0.072471 0.000000 0.000000 0.000000
|
|
22 C 2 X 1.114211 0.000000 0.557038 -0.187721 -0.288390
|
|
23 C 2 Y -0.044501 0.000000 0.351053 -0.482861 0.147163
|
|
24 C 2 Z 0.000000 0.026053 0.000000 0.000000 0.000000
|
|
25 C 2 XX -0.474659 0.000000 -0.340287 -0.070551 0.068318
|
|
26 C 2 YY 0.899914 0.000000 0.070723 -0.047797 0.119146
|
|
27 C 2 ZZ -0.425255 0.000000 0.269564 0.118348 -0.187463
|
|
28 C 2 XY 0.127014 0.000000 -0.750996 0.332287 0.056710
|
|
29 C 2 XZ 0.000000 0.045860 0.000000 0.000000 0.000000
|
|
30 C 2 YZ 0.000000 0.504877 0.000000 0.000000 0.000000
|
|
31 C 3 S 0.268869 0.000000 -0.135904 -0.061039 0.099596
|
|
32 C 3 S 0.504575 0.000000 -0.359935 -0.158349 0.337586
|
|
33 C 3 S -2.240774 0.000000 -1.638597 -0.010103 1.565298
|
|
34 C 3 X -0.379311 0.000000 -0.362109 -0.227227 0.532264
|
|
35 C 3 Y 0.136043 0.000000 0.158253 -0.450704 -0.413940
|
|
36 C 3 Z 0.000000 -0.030766 0.000000 0.000000 0.000000
|
|
37 C 3 X 1.259001 0.000000 0.190510 -0.362344 0.209244
|
|
38 C 3 Y -0.155533 0.000000 -0.441782 -0.039338 -0.031516
|
|
39 C 3 Z 0.000000 0.014002 0.000000 0.000000 0.000000
|
|
40 C 3 XX 0.465311 0.000000 0.275229 -0.128383 -0.141251
|
|
41 C 3 YY -0.747355 0.000000 -0.536475 0.071676 0.659996
|
|
42 C 3 ZZ 0.282044 0.000000 0.261246 0.056707 -0.518745
|
|
43 C 3 XY -0.582738 0.000000 -0.015127 -0.190613 -0.457229
|
|
44 C 3 XZ 0.000000 -0.113479 0.000000 0.000000 0.000000
|
|
45 C 3 YZ 0.000000 -0.232530 0.000000 0.000000 0.000000
|
|
46 N 4 S 0.050931 0.000000 -0.213093 -0.348400 0.048719
|
|
47 N 4 S 0.047291 0.000000 -0.505114 -0.619361 0.015220
|
|
48 N 4 S -1.300583 0.000000 -0.305888 2.893686 -1.480071
|
|
49 N 4 X -0.031511 0.000000 0.344759 -0.053716 0.323336
|
|
50 N 4 Y 0.351899 0.000000 -0.148862 0.034481 -0.270331
|
|
51 N 4 Z 0.000000 -0.004046 0.000000 0.000000 0.000000
|
|
52 N 4 X -0.840566 0.000000 0.713801 0.734218 0.286074
|
|
53 N 4 Y -0.077628 0.000000 -0.237708 -0.225802 -0.107490
|
|
54 N 4 Z 0.000000 -0.071514 0.000000 0.000000 0.000000
|
|
55 N 4 XX -0.194484 0.000000 -0.397792 0.091088 -0.181079
|
|
56 N 4 YY -0.014688 0.000000 0.141346 0.571371 -0.330988
|
|
57 N 4 ZZ 0.209172 0.000000 0.256446 -0.662459 0.512067
|
|
58 N 4 XY -0.190614 0.000000 0.077994 0.244746 0.319133
|
|
59 N 4 XZ 0.000000 -0.497641 0.000000 0.000000 0.000000
|
|
60 N 4 YZ 0.000000 0.713999 0.000000 0.000000 0.000000
|
|
61 N 5 S 0.040073 0.000000 -0.302744 -0.113518 -0.023648
|
|
62 N 5 S 0.155582 0.000000 -0.569081 -0.177542 -0.059998
|
|
63 N 5 S 1.027620 0.000000 2.169794 1.404757 -0.067864
|
|
64 N 5 X -0.212021 0.000000 -0.038889 -0.167555 0.027197
|
|
65 N 5 Y -0.368283 0.000000 -0.065288 0.079308 -0.070826
|
|
66 N 5 Z 0.000000 -0.029705 0.000000 0.000000 0.000000
|
|
67 N 5 X -0.511978 0.000000 -0.966706 -0.343332 -0.121559
|
|
68 N 5 Y 0.753809 0.000000 -0.285690 -0.335860 0.606280
|
|
69 N 5 Z 0.000000 -0.196021 0.000000 0.000000 0.000000
|
|
70 N 5 XX 0.077047 0.000000 0.484550 -0.186367 0.298962
|
|
71 N 5 YY 0.193954 0.000000 -0.006391 0.544295 -0.314237
|
|
72 N 5 ZZ -0.271001 0.000000 -0.478158 -0.357929 0.015274
|
|
73 N 5 XY -0.252872 0.000000 0.197251 0.140564 -0.387060
|
|
74 N 5 XZ 0.000000 0.436973 0.000000 0.000000 0.000000
|
|
75 N 5 YZ 0.000000 -0.587156 0.000000 0.000000 0.000000
|
|
76 H 6 S 0.049508 0.000000 0.355026 0.983731 0.995382
|
|
77 H 6 S 0.098932 0.000000 -0.009461 0.355612 0.235514
|
|
78 H 6 X 0.127134 0.000000 -0.130514 -0.221466 -0.099424
|
|
79 H 6 Y -0.044832 0.000000 -0.322703 -0.946146 -0.772411
|
|
80 H 6 Z 0.000000 0.248836 0.000000 0.000000 0.000000
|
|
81 H 7 S -0.103868 0.000000 0.854399 -0.243994 0.889624
|
|
82 H 7 S -0.142988 0.000000 0.343014 0.061351 0.210173
|
|
83 H 7 X -0.082118 0.000000 0.592932 -0.167677 0.676145
|
|
84 H 7 Y -0.040466 0.000000 -0.489505 0.043253 -0.198846
|
|
85 H 7 Z 0.000000 -0.392312 0.000000 0.000000 0.000000
|
|
86 H 8 S -0.594206 0.000000 1.072988 -0.201589 -0.264100
|
|
87 H 8 S -0.110084 0.000000 0.400383 -0.110720 -0.131014
|
|
88 H 8 X -0.845661 0.000000 0.668864 -0.236027 -0.158167
|
|
89 H 8 Y -0.049079 0.000000 0.693170 0.040440 -0.184367
|
|
90 H 8 Z 0.000000 0.193885 0.000000 0.000000 0.000000
|
|
91 H 9 S 0.155543 0.000000 0.520876 -0.129268 -1.097341
|
|
92 H 9 S -0.028560 0.000000 0.108277 0.036369 -0.358105
|
|
93 H 9 X -0.598921 0.000000 -0.469762 0.204662 0.497907
|
|
94 H 9 Y -0.118261 0.000000 0.367881 -0.056357 -0.741838
|
|
95 H 9 Z 0.000000 -0.073965 0.000000 0.000000 0.000000
|
|
|
|
86 87 88 89 90
|
|
3.0568 3.1333 3.2077 3.5290 3.7995
|
|
A A A A A
|
|
1 C 1 S -0.007130 -0.351908 -0.075559 -0.134474 -0.039578
|
|
2 C 1 S -0.008953 -0.825405 -0.182743 -0.323335 -0.148330
|
|
3 C 1 S -0.432945 -1.173499 -0.800130 -0.700293 -1.058915
|
|
4 C 1 X -0.565779 -0.092811 -0.505725 0.165460 -0.067924
|
|
5 C 1 Y -0.135497 0.670719 0.235206 -0.232105 -0.218574
|
|
6 C 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
7 C 1 X -0.256437 -0.307612 -0.396993 0.066651 0.289212
|
|
8 C 1 Y 0.023948 0.365646 0.262450 0.017625 -0.114037
|
|
9 C 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
10 C 1 XX 0.069515 -0.452933 0.075789 0.703295 0.560129
|
|
11 C 1 YY -0.167778 0.259001 -0.178588 -0.911418 -0.871493
|
|
12 C 1 ZZ 0.098263 0.193932 0.102798 0.208123 0.311364
|
|
13 C 1 XY -0.143355 -0.167432 0.996938 -0.284641 -0.293422
|
|
14 C 1 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
15 C 1 YZ 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
16 C 2 S 0.175859 0.173900 -0.022288 0.010182 -0.076454
|
|
17 C 2 S 0.469624 0.362353 -0.124742 0.109751 -0.259733
|
|
18 C 2 S 2.976893 -0.107305 -1.023579 0.755250 -1.902429
|
|
19 C 2 X 0.101584 0.297575 0.224037 -0.385324 0.169051
|
|
20 C 2 Y -0.190698 0.330184 -0.396339 -0.127359 0.186399
|
|
21 C 2 Z 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
22 C 2 X 0.877509 -0.018653 -0.297681 0.158201 -0.093039
|
|
23 C 2 Y 1.037821 0.040830 -0.775013 -0.597278 -0.050281
|
|
24 C 2 Z 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
25 C 2 XX 0.991982 -0.362366 0.429776 0.282873 -0.346754
|
|
26 C 2 YY -0.508532 0.259090 -0.588044 0.057592 -0.124559
|
|
27 C 2 ZZ -0.483450 0.103276 0.158268 -0.340465 0.471313
|
|
28 C 2 XY 0.193366 -0.038851 0.117043 1.056121 -1.272574
|
|
29 C 2 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
30 C 2 YZ 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
31 C 3 S -0.315552 0.098030 -0.009772 -0.110483 0.008238
|
|
32 C 3 S -0.763034 0.172445 0.053884 -0.272660 0.107464
|
|
33 C 3 S -2.924559 -0.385989 1.333948 -1.003538 1.361715
|
|
34 C 3 X 0.220095 -0.187764 0.334806 -0.183521 0.114866
|
|
35 C 3 Y -0.150334 0.361510 0.470022 0.337064 -0.114768
|
|
36 C 3 Z 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
37 C 3 X 0.431658 0.263573 0.128971 0.296922 -0.395023
|
|
38 C 3 Y -1.196258 -0.054495 0.915582 0.551720 0.235969
|
|
39 C 3 Z 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
40 C 3 XX -0.583140 -0.387015 -0.241467 0.439844 -0.009831
|
|
41 C 3 YY 0.155722 0.179258 0.353664 -0.726707 0.364089
|
|
42 C 3 ZZ 0.427419 0.207757 -0.112197 0.286863 -0.354259
|
|
43 C 3 XY 0.376884 0.384499 0.553795 1.233609 -0.881195
|
|
44 C 3 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
45 C 3 YZ 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
46 N 4 S 0.447902 -0.040182 -0.207732 -0.130867 -0.086196
|
|
47 N 4 S 0.901273 -0.047988 -0.392993 -0.224652 -0.075623
|
|
48 N 4 S -2.061504 0.668351 1.313914 1.143491 2.072544
|
|
49 N 4 X 0.048042 0.054757 -0.302369 -0.240265 -0.333448
|
|
50 N 4 Y -0.188819 0.261090 -0.243008 0.006168 0.182070
|
|
51 N 4 Z 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
52 N 4 X -0.618313 0.273836 0.147476 -0.107695 -0.338547
|
|
53 N 4 Y 0.731139 0.196520 -0.518063 -0.371679 0.295039
|
|
54 N 4 Z 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
55 N 4 XX -0.279589 0.682101 -0.581068 0.479556 0.898800
|
|
56 N 4 YY -0.032915 -0.495059 0.816631 -0.234661 -0.397294
|
|
57 N 4 ZZ 0.312504 -0.187043 -0.235563 -0.244895 -0.501506
|
|
58 N 4 XY -0.527070 0.486322 -0.392591 -0.041290 -1.176342
|
|
59 N 4 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
60 N 4 YZ 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
61 N 5 S -0.511688 -0.308896 0.190541 -0.086833 0.000376
|
|
62 N 5 S -0.999378 -0.597197 0.384092 -0.186492 0.011646
|
|
63 N 5 S 2.813644 1.592817 -0.561286 -0.030695 -0.089573
|
|
64 N 5 X 0.085358 0.073998 -0.206681 -0.059795 -0.015828
|
|
65 N 5 Y 0.052215 0.114236 0.392210 -0.001627 -0.152963
|
|
66 N 5 Z 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
67 N 5 X -0.845262 -0.650147 -0.030266 -0.406531 -0.068478
|
|
68 N 5 Y -0.504908 0.858941 1.198636 0.139734 -0.081009
|
|
69 N 5 Z 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
70 N 5 XX 0.053503 0.120886 0.330292 0.842787 0.150772
|
|
71 N 5 YY 0.461495 0.243323 -0.416470 -0.821666 -0.091001
|
|
72 N 5 ZZ -0.514999 -0.364209 0.086178 -0.021121 -0.059771
|
|
73 N 5 XY -0.014900 -0.839481 -0.933319 0.293698 -0.040200
|
|
74 N 5 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
75 N 5 YZ 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
76 H 6 S 0.255002 -0.123479 0.011014 0.801522 0.838951
|
|
77 H 6 S 0.123212 -0.034641 0.000888 0.108488 0.208101
|
|
78 H 6 X 0.205379 0.217854 -0.392853 -0.117651 -0.016889
|
|
79 H 6 Y -0.240730 0.092458 0.061357 -0.505090 -0.492585
|
|
80 H 6 Z 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
81 H 7 S -0.154615 -0.158445 -0.116522 -0.439264 -1.523432
|
|
82 H 7 S -0.171966 -0.072917 -0.004408 -0.009106 -0.187431
|
|
83 H 7 X -0.208487 -0.023490 -0.231149 -0.143416 -0.850579
|
|
84 H 7 Y -0.136622 0.287922 -0.213570 0.366632 0.416529
|
|
85 H 7 Z 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
86 H 8 S -0.573175 0.210798 -0.076543 -1.008438 1.210169
|
|
87 H 8 S 0.129312 0.118843 -0.151879 -0.219563 0.217382
|
|
88 H 8 X -0.130577 0.070048 0.134294 -0.486728 0.567338
|
|
89 H 8 Y -0.694104 0.257192 -0.103582 -0.392510 0.425453
|
|
90 H 8 Z 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
91 H 9 S 0.394578 0.331342 0.200607 1.221025 -0.762864
|
|
92 H 9 S -0.120774 0.088169 0.161383 0.257088 0.009933
|
|
93 H 9 X 0.080840 0.026986 0.061480 -0.450273 0.159077
|
|
94 H 9 Y 0.512309 0.426638 0.183973 0.578395 -0.466257
|
|
95 H 9 Z 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
...... END OF RHF CALCULATION ......
|
|
STEP CPU TIME = 1.04 TOTAL CPU TIME = 2.5 ( 0.0 MIN)
|
|
TOTAL WALL CLOCK TIME= 2.8 SECONDS, CPU UTILIZATION IS 90.68%
|
|
|
|
----------------------------------------------------------------
|
|
PROPERTY VALUES FOR THE RHF SELF-CONSISTENT FIELD WAVEFUNCTION
|
|
----------------------------------------------------------------
|
|
|
|
---------------------------------------
|
|
MULLIKEN AND LOWDIN POPULATION ANALYSES
|
|
---------------------------------------
|
|
|
|
----- POPULATIONS IN EACH AO -----
|
|
MULLIKEN LOWDIN
|
|
1 C 1 S 2.00368 1.87052
|
|
2 C 1 S 0.67479 0.48739
|
|
3 C 1 S 0.33665 0.27018
|
|
4 C 1 X 0.66305 0.59219
|
|
5 C 1 Y 0.74601 0.65681
|
|
6 C 1 Z 0.55855 0.51736
|
|
7 C 1 X 0.09649 0.25308
|
|
8 C 1 Y 0.12254 0.31774
|
|
9 C 1 Z 0.39741 0.43414
|
|
10 C 1 XX 0.00661 0.20700
|
|
11 C 1 YY 0.05734 0.21984
|
|
12 C 1 ZZ 0.03886 0.08140
|
|
13 C 1 XY 0.03166 0.07684
|
|
14 C 1 XZ 0.01223 0.07255
|
|
15 C 1 YZ 0.00000 0.01902
|
|
16 C 2 S 2.00396 1.86974
|
|
17 C 2 S 0.65658 0.47952
|
|
18 C 2 S 0.40779 0.27617
|
|
19 C 2 X 0.76378 0.67479
|
|
20 C 2 Y 0.63632 0.56846
|
|
21 C 2 Z 0.60386 0.55530
|
|
22 C 2 X 0.18715 0.32644
|
|
23 C 2 Y 0.11794 0.27226
|
|
24 C 2 Z 0.47828 0.49370
|
|
25 C 2 XX 0.00581 0.20125
|
|
26 C 2 YY 0.03584 0.18816
|
|
27 C 2 ZZ 0.02955 0.08571
|
|
28 C 2 XY 0.01421 0.07543
|
|
29 C 2 XZ 0.01705 0.02888
|
|
30 C 2 YZ 0.00000 0.04247
|
|
31 C 3 S 2.00402 1.86984
|
|
32 C 3 S 0.65838 0.48145
|
|
33 C 3 S 0.42666 0.27511
|
|
34 C 3 X 0.72335 0.64376
|
|
35 C 3 Y 0.69937 0.61907
|
|
36 C 3 Z 0.57570 0.52556
|
|
37 C 3 X 0.13024 0.30214
|
|
38 C 3 Y 0.17052 0.31006
|
|
39 C 3 Z 0.45602 0.47906
|
|
40 C 3 XX 0.00544 0.19526
|
|
41 C 3 YY 0.03532 0.19963
|
|
42 C 3 ZZ 0.03462 0.08457
|
|
43 C 3 XY 0.01713 0.08252
|
|
44 C 3 XZ 0.01300 0.03785
|
|
45 C 3 YZ 0.00000 0.02425
|
|
46 N 4 S 2.00376 1.88825
|
|
47 N 4 S 0.72563 0.51931
|
|
48 N 4 S 0.67184 0.32286
|
|
49 N 4 X 0.77372 0.68455
|
|
50 N 4 Y 0.77433 0.69465
|
|
51 N 4 Z 0.88555 0.82722
|
|
52 N 4 X 0.30625 0.41896
|
|
53 N 4 Y 0.35772 0.41315
|
|
54 N 4 Z 0.69537 0.63811
|
|
55 N 4 XX 0.00277 0.18029
|
|
56 N 4 YY 0.01245 0.17063
|
|
57 N 4 ZZ 0.01362 0.11394
|
|
58 N 4 XY 0.00392 0.03513
|
|
59 N 4 XZ 0.00902 0.00750
|
|
60 N 4 YZ 0.00000 0.01914
|
|
61 N 5 S 2.00363 1.89458
|
|
62 N 5 S 0.77328 0.56319
|
|
63 N 5 S 0.78536 0.40434
|
|
64 N 5 X 0.92510 0.87357
|
|
65 N 5 Y 0.71960 0.64869
|
|
66 N 5 Z 0.64136 0.58930
|
|
67 N 5 X 0.60621 0.60187
|
|
68 N 5 Y 0.30928 0.40316
|
|
69 N 5 Z 0.53906 0.55643
|
|
70 N 5 XX 0.00541 0.16959
|
|
71 N 5 YY 0.00751 0.18478
|
|
72 N 5 ZZ 0.01982 0.14692
|
|
73 N 5 XY 0.00871 0.03779
|
|
74 N 5 XZ 0.00753 0.00906
|
|
75 N 5 YZ 0.00000 0.01738
|
|
76 H 6 S 0.75906 0.60203
|
|
77 H 6 S 0.15879 0.24558
|
|
78 H 6 X 0.00346 0.01120
|
|
79 H 6 Y 0.02341 0.04451
|
|
80 H 6 Z 0.00610 0.01903
|
|
81 H 7 S 0.72302 0.55914
|
|
82 H 7 S 0.09465 0.18208
|
|
83 H 7 X 0.03113 0.05264
|
|
84 H 7 Y 0.01296 0.03078
|
|
85 H 7 Z 0.01421 0.04435
|
|
86 H 8 S 0.75376 0.58670
|
|
87 H 8 S 0.16997 0.24740
|
|
88 H 8 X 0.01433 0.02906
|
|
89 H 8 Y 0.01233 0.02575
|
|
90 H 8 Z 0.00739 0.02245
|
|
91 H 9 S 0.76167 0.59625
|
|
92 H 9 S 0.17895 0.24840
|
|
93 H 9 X 0.00898 0.02024
|
|
94 H 9 Y 0.01759 0.03371
|
|
95 H 9 Z 0.00668 0.01989
|
|
|
|
----- MULLIKEN ATOMIC OVERLAP POPULATIONS -----
|
|
(OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2)
|
|
|
|
1 2 3 4 5
|
|
|
|
1 4.5637683
|
|
2 -0.1295318 4.7913316
|
|
3 -0.1659506 0.6264028 4.6346753
|
|
4 0.4604715 0.4079883 -0.0809772 6.1857435
|
|
5 0.6087449 -0.0932167 0.5175522 -0.0816289 6.4280603
|
|
6 0.4250768 0.0035562 0.0031309 -0.0290207 -0.0170414
|
|
7 -0.0254522 -0.0270774 0.0068390 0.3954154 0.0044003
|
|
8 0.0038985 0.4198639 -0.0235292 -0.0249205 0.0035809
|
|
9 0.0048318 -0.0412020 0.4316174 0.0028867 -0.0185761
|
|
|
|
6 7 8 9
|
|
|
|
6 0.5679321
|
|
7 -0.0024487 0.5272638
|
|
8 -0.0001455 -0.0028260 0.5829006
|
|
9 -0.0002169 -0.0001514 -0.0010494 0.5957347
|
|
|
|
TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS
|
|
ATOM MULL.POP. CHARGE LOW.POP. CHARGE
|
|
1 C 5.745857 0.254143 6.076065 -0.076065
|
|
2 C 5.958115 0.041885 6.138270 -0.138270
|
|
3 C 5.949761 0.050239 6.130133 -0.130133
|
|
4 N 7.235958 -0.235958 6.933690 0.066310
|
|
5 N 7.351875 -0.351875 7.100656 -0.100656
|
|
6 H 0.950823 0.049177 0.922346 0.077654
|
|
7 H 0.875963 0.124037 0.868984 0.131016
|
|
8 H 0.957773 0.042227 0.911362 0.088638
|
|
9 H 0.973875 0.026125 0.918494 0.081506
|
|
|
|
MULLIKEN SPHERICAL HARMONIC POPULATIONS
|
|
ATOM S P D F G H I TOTAL
|
|
1 C 3.02 2.58 0.15 0.00 0.00 0.00 0.00 5.75
|
|
2 C 3.07 2.79 0.10 0.00 0.00 0.00 0.00 5.96
|
|
3 C 3.09 2.76 0.11 0.00 0.00 0.00 0.00 5.95
|
|
4 N 3.40 3.79 0.04 0.00 0.00 0.00 0.00 7.24
|
|
5 N 3.56 3.74 0.05 0.00 0.00 0.00 0.00 7.35
|
|
6 H 0.92 0.03 0.00 0.00 0.00 0.00 0.00 0.95
|
|
7 H 0.82 0.06 0.00 0.00 0.00 0.00 0.00 0.88
|
|
8 H 0.92 0.03 0.00 0.00 0.00 0.00 0.00 0.96
|
|
9 H 0.94 0.03 0.00 0.00 0.00 0.00 0.00 0.97
|
|
|
|
-------------------------------
|
|
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 2.204 0.062 1 4 1.361 1.230 1 5 1.313 1.678
|
|
1 6 1.075 0.988 2 3 1.368 1.653 2 4 1.376 1.152
|
|
2 8 1.073 0.987 3 5 1.378 1.335 3 9 1.074 0.998
|
|
4 7 1.003 0.969
|
|
|
|
TOTAL BONDED FREE
|
|
ATOM VALENCE VALENCE VALENCE
|
|
1 C 3.956 3.956 0.000
|
|
2 C 3.860 3.860 0.000
|
|
3 C 4.013 4.013 0.000
|
|
4 N 3.430 3.430 -0.000
|
|
5 N 3.086 3.086 0.000
|
|
6 H 0.998 0.998 0.000
|
|
7 H 1.002 1.002 0.000
|
|
8 H 0.995 0.995 0.000
|
|
9 H 1.002 1.002 -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)
|
|
-3.742935 0.779573 0.000000 3.823257
|
|
...... END OF PROPERTY EVALUATION ......
|
|
STEP CPU TIME = 0.01 TOTAL CPU TIME = 2.5 ( 0.0 MIN)
|
|
TOTAL WALL CLOCK TIME= 2.9 SECONDS, CPU UTILIZATION IS 89.12%
|
|
|
|
---------------------------
|
|
COUPLED CLUSTER CALCULATION
|
|
---------------------------
|
|
CCTYP =CR-CCL
|
|
TOTAL NUMBER OF MOS = 90
|
|
NUMBER OF OCCUPIED MOS = 18
|
|
NUMBER OF FROZEN CORE MOS = 5
|
|
NUMBER OF FROZEN VIRTUAL MOS = 0
|
|
MAXIMUM CC ITERATIONS = 30
|
|
MAXIMUM DIIS ITERATIONS = 5
|
|
CONVERGENCE CRITERION FOR CC = 7
|
|
AMPLITUDE ACCURACY THRESHOLD = 0.0E+00
|
|
|
|
--------------------------------------------
|
|
PARTIAL TWO ELECTRON INTEGRAL TRANSFORMATION
|
|
--------------------------------------------
|
|
|
|
NUMBER OF CORE MOLECULAR ORBITALS = 5
|
|
NUMBER OF OCCUPIED MOLECULAR ORBITALS = 90
|
|
TOTAL NUMBER OF MOLECULAR ORBITALS = 90
|
|
TOTAL NUMBER OF ATOMIC ORBITALS = 95
|
|
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 = -265.1721525118
|
|
|
|
PLAN A: REQUIREMENTS FOR FULLY IN-MEMORY TRANSFORMATION:
|
|
# OF WORDS AVAILABLE = 40000000
|
|
# OF WORDS NEEDED = 36927317
|
|
|
|
CHOOSING IN MEMORY PARTIAL TRANSFORMATION...
|
|
TOTAL NUMBER OF TRANSFORMED 2E- INTEGRALS KEPT = 3473715
|
|
... END OF INTEGRAL TRANSFORMATION ...
|
|
STEP CPU TIME = 3.23 TOTAL CPU TIME = 5.8 ( 0.1 MIN)
|
|
TOTAL WALL CLOCK TIME= 6.1 SECONDS, CPU UTILIZATION IS 94.28%
|
|
|
|
CCTYP=CR-CCL CALCULATION REQUIRES CONVERGED GROUND STATE CCSD AMPLTUDES.
|
|
|
|
-----------------------
|
|
COUPLED-CLUSTER PROGRAM
|
|
-----------------------
|
|
|
|
-------------------------------------------------------
|
|
P.PIECUCH, S.A.KUCHARSKI, M.WLOCH, K.KOWALSKI, M.MUSIAL
|
|
-------------------------------------------------------
|
|
|
|
*****************************************************************
|
|
THE FOLLOWING PAPERS SHOULD BE CITED WHEN USING COUPLED-CLUSTER
|
|
OPTIONS:
|
|
|
|
CCTYP = LCCD, CCD, CCSD, CCSD(T)
|
|
P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL,
|
|
COMP. PHYS. COMMUN. 149, 71-96 (2002).
|
|
|
|
CCTYP = R-CC, CR-CC, CCSD(TQ), CR-CC(Q)
|
|
P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL,
|
|
COMP. PHYS. COMMUN. 149, 71-96 (2002);
|
|
K. KOWALSKI AND P. PIECUCH, J. CHEM. PHYS. 113, 18-35 (2000);
|
|
K. KOWALSKI AND P. PIECUCH, J. CHEM. PHYS. 113, 5644-5652 (2000).
|
|
|
|
CCTYP = EOM-CCSD, CR-EOM
|
|
P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL,
|
|
COMP. PHYS. COMMUN. 149, 71-96 (2002);
|
|
K. KOWALSKI AND P. PIECUCH, J. CHEM. PHYS. 120, 1715-1738 (2004);
|
|
M. WLOCH, J.R. GOUR, K. KOWALSKI, AND P. PIECUCH,
|
|
J. CHEM. PHYS. 122, 214107-1 - 214107-15 (2005).
|
|
|
|
CCTYP = CR-CCL
|
|
P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL,
|
|
COMP. PHYS. COMMUN. 149, 71-96 (2002);
|
|
P. PIECUCH AND M. WLOCH, J. CHEM. PHYS. 123,
|
|
224105-1 - 224105-10 (2005).
|
|
|
|
CCTYP = CR-EOML
|
|
P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL,
|
|
COMP. PHYS. COMMUN. 149, 71-96 (2002);
|
|
P. PIECUCH, J. R. GOUR, AND M. WLOCH,
|
|
INT. J. QUANTUM CHEM. 109, 3268-3304 (2009);
|
|
K. KOWALSKI AND P. PIECUCH,
|
|
J. CHEM. PHYS. 120, 1715-1738 (2004).
|
|
|
|
IN ADDITION, THE USE OF CCPRP=.TRUE. IN $CCINP AND/OR THE USE
|
|
OF CCPRPE=.TRUE. IN $EOMINP SHOULD REFERENCE
|
|
|
|
M. WLOCH, J.R. GOUR, K. KOWALSKI, AND P. PIECUCH,
|
|
J. CHEM. PHYS. 122, 214107-1 - 214107-15 (2005).
|
|
*****************************************************************
|
|
|
|
|
|
THE FOLLOWING CALCULATIONS WILL BE PERFORMED:
|
|
CCSD
|
|
|
|
THE FOLLOWING ENERGY WILL BE CONSIDERED THE HIGHEST LEVEL: CCSD
|
|
THE AVAILABLE REPLICATED MEMORY IS 40000000 WORDS.
|
|
CONVERGENCE THRESHOLD: 1.0E-07
|
|
MAXIMUM NUMBER OF ITERATIONS: 30
|
|
|
|
MEMORY TO BE USED IN CC INTEGRAL SORTING IS 27277104 WORDS.
|
|
THE MINIMUM MEMORY TO ACCOMPLISH SORTING IS 5255472 WORDS.
|
|
3473715 NON-ZERO TRANSFORMED 2E- INTEGRALS WERE SORTED INTO FILE 72:
|
|
2356 [IJ|KL] TYPE, 45843 [AJ|KL] TYPE,
|
|
127107 [AB|IJ] TYPE, 230517 [IA|BJ] TYPE,
|
|
1280934 [AB|CI] TYPE, 1786958 [AB|CD] TYPE.
|
|
TRANSFORMED INTEGRAL FILE 9 WAS READ 3 TIMES.
|
|
....... DONE WITH CC INTEGRAL PREPARATION .......
|
|
STEP CPU TIME = 0.96 TOTAL CPU TIME = 6.7 ( 0.1 MIN)
|
|
TOTAL WALL CLOCK TIME= 7.1 SECONDS, CPU UTILIZATION IS 94.92%
|
|
|
|
MEMORY REQUIRED FOR THE CCSD ITERATIONS IS 8924762 WORDS.
|
|
ITER: 1 CCSD CORR. ENERGY: -0.7198541651 CONV.: 1.0353E-02
|
|
ITER: 2 CCSD CORR. ENERGY: -0.7356051232 CONV.: -7.0705E-03
|
|
ITER: 3 CCSD CORR. ENERGY: -0.7370704740 CONV.: -1.8645E-03
|
|
ITER: 4 CCSD CORR. ENERGY: -0.7384948127 CONV.: -1.7490E-02
|
|
ITER: 5 CCSD CORR. ENERGY: -0.7385340711 CONV.: -1.7366E-02
|
|
ITER: 6 CCSD CORR. ENERGY: -0.7392449602 CONV.: -1.5200E-02
|
|
ITER: 7 CCSD CORR. ENERGY: -0.7420218436 CONV.: -6.5066E-03
|
|
ITER: 8 CCSD CORR. ENERGY: -0.7439425423 CONV.: -7.8623E-04
|
|
ITER: 9 CCSD CORR. ENERGY: -0.7441742602 CONV.: 1.4551E-04
|
|
ITER: 10 CCSD CORR. ENERGY: -0.7441983339 CONV.: -5.7068E-05
|
|
ITER: 11 CCSD CORR. ENERGY: -0.7441964684 CONV.: 2.5846E-05
|
|
ITER: 12 CCSD CORR. ENERGY: -0.7441997494 CONV.: -1.0046E-05
|
|
ITER: 13 CCSD CORR. ENERGY: -0.7441987585 CONV.: -4.9462E-06
|
|
ITER: 14 CCSD CORR. ENERGY: -0.7441987103 CONV.: -1.4222E-06
|
|
ITER: 15 CCSD CORR. ENERGY: -0.7441988147 CONV.: -7.6107E-07
|
|
ITER: 16 CCSD CORR. ENERGY: -0.7441988315 CONV.: -2.8237E-07
|
|
ITER: 17 CCSD CORR. ENERGY: -0.7441988554 CONV.: -9.9282E-08
|
|
ITER: 18 CCSD CORR. ENERGY: -0.7441988555 CONV.: -9.9282E-08
|
|
|
|
THE CCSD ITERATIONS HAVE CONVERGED
|
|
|
|
MBPT(2) CORRELATION ENERGY: -0.7204299201
|
|
CCSD CORRELATION ENERGY: -0.7441988555
|
|
|
|
T1 DIAGNOSTIC = 0.01235675
|
|
NORM OF THE T1 VECTOR= 0.06300730
|
|
NORM OF THE T2 VECTOR= 0.46922215
|
|
|
|
THE FIVE LARGEST T1 AMPLITUDES ARE:
|
|
T1 AMPLITUDE IS -0.022301 FOR I= 18 -> A= 34
|
|
T1 AMPLITUDE IS -0.019236 FOR I= 18 -> A= 20
|
|
T1 AMPLITUDE IS 0.018968 FOR I= 14 -> A= 20
|
|
T1 AMPLITUDE IS 0.015835 FOR I= 17 -> A= 20
|
|
T1 AMPLITUDE IS 0.014117 FOR I= 16 -> A= 19
|
|
|
|
THE FIVE LARGEST SPIN-UNIQUE T2 AMPLITUDES ARE:
|
|
T2 AMPLITUDE IS -0.076488 FOR I,J= 18 18 -> A,B= 20 20
|
|
T2 AMPLITUDE IS -0.054129 FOR I,J= 18 18 -> A,B= 23 23
|
|
T2 AMPLITUDE IS -0.053419 FOR I,J= 17 17 -> A,B= 23 23
|
|
T2 AMPLITUDE IS -0.046136 FOR I,J= 17 17 -> A,B= 20 20
|
|
T2 AMPLITUDE IS -0.035388 FOR I,J= 17 18 -> A,B= 20 23
|
|
PRINTED T2(I-ALPHA,J-BETA -> A-ALPHA,B-BETA) VALUES
|
|
EQUAL T2(J-ALPHA,I-BETA -> B-ALPHA,A-BETA) AMPLITUDES.
|
|
|
|
....... DONE WITH CC AMPLITUDE ITERATIONS .......
|
|
STEP CPU TIME = 30.16 TOTAL CPU TIME = 36.9 ( 0.6 MIN)
|
|
TOTAL WALL CLOCK TIME= 37.4 SECONDS, CPU UTILIZATION IS 98.58%
|
|
|
|
SUMMARY OF RESULTS
|
|
|
|
REFERENCE ENERGY: -224.8353567250
|
|
MBPT(2) ENERGY: -225.5557866451 CORR.E= -0.7204299201
|
|
CCSD ENERGY: -225.5795555805 CORR.E= -0.7441988555
|
|
|
|
THE GROUND STATE CCSD HAS CONVERGED, NOW ENTERING THE EOMCCSD PROGRAM TO
|
|
CALCULATE EXCITED STATE(S) AND/OR PROPERTIES AND/OR CR-CC(2,3) ENERGIES...
|
|
|
|
|
|
--------------------------
|
|
EQUATION-OF-MOTION PROGRAM
|
|
--------------------------
|
|
|
|
-------------------------------------------------------
|
|
K.KOWALSKI, M.WLOCH, P.PIECUCH, S.A.KUCHARSKI, M.MUSIAL
|
|
-------------------------------------------------------
|
|
|
|
CARRYING OUT CR-CCL CALCULATION.
|
|
MEMORY REQUIRED FOR EOMCCSD INTERMEDIATES (INTQUA ) IS 6102504 WORDS.
|
|
MEMORY REQUIRED FOR EOMCCSD INTERMEDIATES (INTRIPL) IS 10954728 WORDS.
|
|
MEMORY REQUIRED FOR EOMCCSD INTERMEDIATES (INTRIP ) IS 6260688 WORDS.
|
|
THERE IS ENOUGH MEMORY TO RUN THE MORE EFFICIENT INTRIPL INSTEAD OF INTRIP.
|
|
MEMORY REQUIRED FOR EOMCCSD INTERMEDIATES (INTRIH ) IS 6418872 WORDS.
|
|
MEMORY USAGE BY WDEX: 6102504 NEEDED, 39999915 AVAILABLE
|
|
MEMORY USAGE BY INTQUAT2: 7854696 NEEDED, 39999915 AVAILABLE
|
|
MEMORY USAGE BY BAR3: 1978704 NEEDED, 39999915 AVAILABLE
|
|
MEMORY USAGE BY DENR3: 1295921 NEEDED, 39999915 AVAILABLE
|
|
MEMORY USAGE BY DENCI3: 1290483 NEEDED, 39999915 AVAILABLE
|
|
MEMORY USAGE BY EXTIB: 2629224 NEEDED, 39999915 AVAILABLE
|
|
MEMORY USAGE BY LAMBDIIS: 12244171 NEEDED, 39999915 AVAILABLE
|
|
|
|
SOLVING FOR THE GROUND STATE'S LAMBDA VECTOR (LEFT EIGENSTATE) USING DIIS
|
|
|
|
ITR CONVERG.
|
|
1 0.027511350
|
|
2 0.005263655
|
|
3 0.002209840
|
|
4 0.000707143
|
|
5 0.000311833
|
|
6 0.000158890
|
|
7 0.000050222
|
|
8 0.000016854
|
|
9 0.000006769
|
|
10 0.000003667
|
|
11 0.000001137
|
|
12 0.000000428
|
|
13 0.000000190
|
|
14 0.000000104
|
|
15 0.000000030
|
|
SYMMETRY OF THE GROUND STATE LEFT EIGENSTATE: A
|
|
THE LARGEST LA1 AND LA2 AMPLITUDES FOR THIS ROOT ARE
|
|
LA2= -0.0504296072 FOR I,J -> A,B = 12 12 18 18
|
|
LA2= -0.0711827922 FOR I,J -> A,B = 13 13 15 15
|
|
MEMORY USAGE BY DAVPR: 8735977 NEEDED, 39999915 AVAILABLE
|
|
MEMORY USAGE BY D.M. CALC.: 3966500 NEEDED, 39999915 AVAILABLE
|
|
|
|
|
|
GROUND STATE CCSD PROPERTIES
|
|
----------------------------
|
|
|
|
X-COMPONENT Y-COMPONENT Z-COMPONENT
|
|
----------- ----------- -----------
|
|
---------------------------------------------------------------------
|
|
CCSD DIPOLE MOM. -1.429314551 0.286433110 -0.000000000
|
|
---------------------------------------------------------------------
|
|
THE LEFT/RIGHT NATURAL ORBITALS HAVE OCCUPATION NUMBERS
|
|
1.9820 1.9778 1.9743 1.9668 1.9658 1.9657 1.9591 1.9552 1.9568 1.9589
|
|
1.9536 1.9354 1.9226 0.0234 0.0673 0.0210 0.0188 0.0587 0.0168 0.0322
|
|
0.0259 0.0085 0.0080 0.0261 0.0091 0.0104 0.0089 0.0077 0.0078 0.0284
|
|
0.0036 0.0207 0.0124 0.0002 0.0003 0.0002 0.0001 0.0113 0.0067 0.0002
|
|
0.0085 0.0033 0.0001 0.0032 0.0067 0.0075 0.0047 0.0047 0.0044 0.0035
|
|
0.0060 0.0024 0.0019 0.0015 0.0026 0.0005 0.0031 0.0003 0.0009 0.0010
|
|
0.0016 0.0014 0.0007 0.0011 0.0001 0.0006 0.0006 0.0015 0.0008 0.0022
|
|
0.0007 0.0015 0.0004 0.0008 0.0012 0.0003 0.0009 0.0005 0.0017 0.0004
|
|
0.0013 0.0033 0.0007 0.0004 0.0001
|
|
THERE ARE 10.00 UNCORRELATED E- IN FILLED ORBITALS
|
|
THERE ARE 25.47 REAL E- IN PRINCIPAL NATURAL ORBITALS ( 0.0 IMAG. E-)
|
|
THERE ARE 0.53 REAL E- IN SECONDARY NATURAL ORBITALS ( 0.0 IMAG. E-)
|
|
SAVING DENSITY MATRIX FOR STATE IROOT= 1 0 FOR PROPERTIES.
|
|
|
|
RIGHT EOM-CC NATURAL ORBITALS
|
|
-----------------------------
|
|
NOTE: LEFT NATURAL ORBITALS ARE NOT IDENTICAL TO THE RIGHT,
|
|
BUT ARE NOT PRINTED OUT.
|
|
|
|
1 2 3 4 5
|
|
2.0000 2.0000 2.0000 2.0000 2.0000
|
|
A A A A A
|
|
1 C 1 S 0.000120 0.000170 1.001861 0.000572 0.000211
|
|
2 C 1 S 0.000113 0.000126 0.003904 0.000101 0.000069
|
|
3 C 1 S 0.002699 0.002766 -0.001881 0.002527 0.002296
|
|
4 C 1 X -0.000153 -0.000053 -0.000715 -0.000083 -0.000029
|
|
5 C 1 Y -0.000035 0.000021 -0.000367 -0.000122 -0.000157
|
|
6 C 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
7 C 1 X -0.000918 0.000389 -0.000591 0.000128 -0.000666
|
|
8 C 1 Y -0.001605 -0.001841 -0.002045 -0.002859 -0.002375
|
|
9 C 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
10 C 1 XX -0.000184 -0.000112 0.000159 0.000053 0.000120
|
|
11 C 1 YY 0.000123 -0.000127 0.000823 0.000153 0.000002
|
|
12 C 1 ZZ 0.000061 0.000240 -0.000982 -0.000206 -0.000122
|
|
13 C 1 XY -0.000208 0.000597 0.000131 0.000161 -0.000034
|
|
14 C 1 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
15 C 1 YZ 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
16 C 2 S 0.000084 0.000000 -0.000469 1.001394 -0.034896
|
|
17 C 2 S 0.000065 -0.000012 0.000153 0.004246 -0.000369
|
|
18 C 2 S 0.003884 -0.002303 0.001088 -0.003932 0.001854
|
|
19 C 2 X -0.000043 -0.000184 -0.000064 -0.000500 -0.000090
|
|
20 C 2 Y 0.000146 0.000035 0.000248 0.000973 0.000063
|
|
21 C 2 Z 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
22 C 2 X 0.001279 -0.001304 0.001469 -0.000115 0.001041
|
|
23 C 2 Y 0.002344 -0.001459 0.000798 0.001573 -0.000709
|
|
24 C 2 Z 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
25 C 2 XX 0.000213 -0.000077 -0.000104 0.000461 -0.000398
|
|
26 C 2 YY -0.000237 0.000103 0.000198 0.000442 -0.000020
|
|
27 C 2 ZZ 0.000024 -0.000026 -0.000094 -0.000903 0.000418
|
|
28 C 2 XY 0.000042 0.000043 0.000193 0.000731 -0.000344
|
|
29 C 2 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
30 C 2 YZ 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
31 C 3 S 0.000036 0.000125 -0.000096 0.034331 1.001446
|
|
32 C 3 S 0.000068 0.000120 0.000223 -0.000073 0.004273
|
|
33 C 3 S -0.002242 0.004129 -0.000758 -0.000022 -0.006139
|
|
34 C 3 X 0.000140 0.000020 0.000106 0.000071 0.000178
|
|
35 C 3 Y 0.000029 0.000066 0.000227 0.000057 0.000368
|
|
36 C 3 Z 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
37 C 3 X 0.000784 -0.000627 0.000146 -0.000683 0.001238
|
|
38 C 3 Y -0.001618 0.002601 0.000563 -0.001140 0.000473
|
|
39 C 3 Z 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
40 C 3 XX -0.000067 0.000224 -0.000040 -0.000043 0.000235
|
|
41 C 3 YY 0.000105 -0.000301 0.000043 -0.000291 0.000572
|
|
42 C 3 ZZ -0.000038 0.000077 -0.000002 0.000335 -0.000807
|
|
43 C 3 XY -0.000092 -0.000421 0.000151 0.000454 -0.000507
|
|
44 C 3 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
45 C 3 YZ 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
46 N 4 S 1.001906 0.000128 0.000158 0.000217 0.000161
|
|
47 N 4 S 0.003460 -0.000212 0.000714 0.000768 0.000275
|
|
48 N 4 S -0.008751 0.000269 -0.003343 -0.003713 -0.001441
|
|
49 N 4 X -0.000012 -0.000122 0.000202 0.000062 0.000087
|
|
50 N 4 Y 0.000009 -0.000031 -0.000002 -0.000201 -0.000044
|
|
51 N 4 Z 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
52 N 4 X -0.002068 -0.000386 -0.002835 -0.001738 -0.001223
|
|
53 N 4 Y 0.001378 -0.000274 0.000226 0.002077 -0.000169
|
|
54 N 4 Z 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
55 N 4 XX 0.000290 0.000003 -0.000415 -0.000121 0.000016
|
|
56 N 4 YY -0.000093 0.000081 -0.000033 -0.000363 0.000010
|
|
57 N 4 ZZ -0.000197 -0.000084 0.000448 0.000484 -0.000025
|
|
58 N 4 XY -0.000288 -0.000076 -0.000020 0.000250 -0.000176
|
|
59 N 4 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
60 N 4 YZ 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
61 N 5 S -0.000303 1.001833 -0.000060 0.000118 0.000141
|
|
62 N 5 S -0.000135 0.003054 0.000538 0.000227 0.000667
|
|
63 N 5 S 0.000131 -0.009240 -0.002223 -0.001393 -0.002550
|
|
64 N 5 X 0.000055 -0.002268 -0.000087 -0.000063 -0.000003
|
|
65 N 5 Y -0.000058 -0.000242 0.000099 0.000010 -0.000168
|
|
66 N 5 Z 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
67 N 5 X 0.000179 0.002867 0.001394 0.000648 0.001225
|
|
68 N 5 Y -0.000317 0.000699 0.000054 -0.000700 0.000625
|
|
69 N 5 Z 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
70 N 5 XX -0.000008 0.000171 -0.000225 0.000065 -0.000151
|
|
71 N 5 YY 0.000066 0.000081 -0.000022 -0.000050 -0.000190
|
|
72 N 5 ZZ -0.000058 -0.000252 0.000247 -0.000015 0.000342
|
|
73 N 5 XY 0.000050 -0.000110 -0.000070 0.000126 -0.000168
|
|
74 N 5 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
75 N 5 YZ 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
76 H 6 S -0.000056 0.000026 -0.000658 0.000177 0.000254
|
|
77 H 6 S 0.000449 0.000452 0.001836 0.000968 0.000837
|
|
78 H 6 X 0.000154 -0.000227 0.000120 -0.000049 0.000024
|
|
79 H 6 Y 0.000043 0.000055 0.000612 0.000104 0.000008
|
|
80 H 6 Z 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
81 H 7 S -0.000614 -0.000142 -0.000240 -0.000143 -0.000214
|
|
82 H 7 S -0.000005 0.000025 -0.000367 -0.000400 -0.000180
|
|
83 H 7 X -0.000653 -0.000014 0.000306 0.000138 -0.000034
|
|
84 H 7 Y 0.000326 0.000050 0.000102 -0.000263 0.000059
|
|
85 H 7 Z 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
86 H 8 S 0.000000 -0.000171 0.000107 -0.000895 0.000238
|
|
87 H 8 S 0.000669 -0.000606 0.000637 0.001514 0.000074
|
|
88 H 8 X 0.000056 -0.000039 -0.000093 -0.000466 0.000145
|
|
89 H 8 Y -0.000173 0.000048 -0.000002 -0.000610 0.000223
|
|
90 H 8 Z 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
91 H 9 S -0.000206 -0.000056 0.000229 0.000222 -0.000754
|
|
92 H 9 S -0.000511 0.000634 0.000241 -0.000065 0.001180
|
|
93 H 9 X 0.000031 -0.000126 -0.000034 -0.000102 0.000205
|
|
94 H 9 Y -0.000004 -0.000206 0.000042 0.000261 -0.000651
|
|
95 H 9 Z 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
|
|
6 7 8 9 10
|
|
1.9820 1.9778 1.9743 1.9668 1.9658
|
|
A A A A A
|
|
1 C 1 S -0.014370 -0.001395 0.011510 0.000869 -0.002289
|
|
2 C 1 S 0.194725 0.025308 -0.204167 0.203832 0.009825
|
|
3 C 1 S 0.062298 0.031244 -0.136541 0.096620 0.058888
|
|
4 C 1 X -0.001152 0.141862 0.001736 0.000255 0.137736
|
|
5 C 1 Y -0.064619 -0.012252 -0.039267 -0.049378 0.106815
|
|
6 C 1 Z -0.000000 -0.000000 0.000000 -0.000000 0.000000
|
|
7 C 1 X 0.004784 0.040604 0.006419 -0.016744 0.024369
|
|
8 C 1 Y 0.018604 -0.023068 0.020989 0.000931 0.006243
|
|
9 C 1 Z -0.000000 -0.000000 0.000000 -0.000000 0.000000
|
|
10 C 1 XX 0.011138 -0.006006 -0.014494 -0.017908 0.002186
|
|
11 C 1 YY 0.002001 0.006685 0.006959 0.024808 -0.006070
|
|
12 C 1 ZZ -0.013138 -0.000679 0.007535 -0.006900 0.003884
|
|
13 C 1 XY -0.003824 -0.024465 0.003387 0.009188 -0.014572
|
|
14 C 1 XZ 0.000000 0.000000 -0.000000 0.000000 -0.000000
|
|
15 C 1 YZ 0.000000 0.000000 -0.000000 0.000000 -0.000000
|
|
16 C 2 S -0.011155 0.010090 -0.013608 -0.001195 -0.008035
|
|
17 C 2 S 0.154570 -0.106447 0.242652 0.102795 0.196466
|
|
18 C 2 S 0.061682 -0.033014 0.144039 0.076524 0.192182
|
|
19 C 2 X 0.040931 0.050179 0.064625 0.099585 -0.229277
|
|
20 C 2 Y 0.046380 -0.056983 -0.061687 0.005319 -0.110233
|
|
21 C 2 Z 0.000000 0.000000 -0.000000 0.000000 -0.000000
|
|
22 C 2 X -0.006093 0.026115 0.032260 0.040352 -0.042769
|
|
23 C 2 Y -0.009872 -0.014343 -0.011994 0.012419 -0.029370
|
|
24 C 2 Z 0.000000 0.000000 -0.000000 0.000000 -0.000000
|
|
25 C 2 XX 0.001220 0.010018 0.015113 0.004281 -0.001092
|
|
26 C 2 YY 0.008286 -0.016539 -0.007266 -0.000427 0.001098
|
|
27 C 2 ZZ -0.009505 0.006521 -0.007846 -0.003854 -0.000006
|
|
28 C 2 XY -0.003192 0.006984 -0.000396 0.019891 0.001424
|
|
29 C 2 XZ 0.000000 0.000000 -0.000000 0.000000 -0.000000
|
|
30 C 2 YZ -0.000000 -0.000000 0.000000 -0.000000 0.000000
|
|
31 C 3 S -0.011874 -0.008099 -0.014424 0.004285 0.004341
|
|
32 C 3 S 0.155859 0.086565 0.245991 -0.033445 -0.183513
|
|
33 C 3 S 0.089279 0.035321 0.148105 -0.073898 -0.136820
|
|
34 C 3 X -0.021067 0.077762 -0.074700 -0.185957 -0.041704
|
|
35 C 3 Y 0.053172 0.031036 -0.044828 0.087152 0.005184
|
|
36 C 3 Z 0.000000 0.000000 -0.000000 0.000000 -0.000000
|
|
37 C 3 X -0.010278 0.023872 -0.035407 -0.038550 0.017443
|
|
38 C 3 Y 0.009588 0.016587 -0.004004 -0.007370 0.006433
|
|
39 C 3 Z 0.000000 0.000000 -0.000000 0.000000 -0.000000
|
|
40 C 3 XX 0.002072 -0.006413 0.013124 0.000727 0.008866
|
|
41 C 3 YY 0.007806 0.012002 -0.005309 0.000954 -0.012831
|
|
42 C 3 ZZ -0.009878 -0.005589 -0.007815 -0.001681 0.003965
|
|
43 C 3 XY 0.005255 0.016286 -0.004052 -0.013861 0.012417
|
|
44 C 3 XZ -0.000000 -0.000000 0.000000 -0.000000 0.000000
|
|
45 C 3 YZ -0.000000 -0.000000 0.000000 -0.000000 0.000000
|
|
46 N 4 S -0.010261 0.009408 0.001354 0.001472 0.000294
|
|
47 N 4 S 0.236092 -0.281441 -0.100070 -0.129901 -0.068559
|
|
48 N 4 S 0.203087 -0.215278 -0.072641 -0.142895 -0.078136
|
|
49 N 4 X 0.044104 0.044353 -0.014392 0.263388 -0.103507
|
|
50 N 4 Y -0.011544 0.001642 -0.122684 -0.081564 -0.093473
|
|
51 N 4 Z -0.000000 -0.000000 0.000000 -0.000000 0.000000
|
|
52 N 4 X 0.039275 -0.007810 -0.016146 0.087741 -0.060827
|
|
53 N 4 Y -0.011791 0.021127 -0.048697 -0.022315 -0.043358
|
|
54 N 4 Z -0.000000 -0.000000 0.000000 -0.000000 0.000000
|
|
55 N 4 XX 0.005262 -0.000783 -0.008013 0.001948 -0.008892
|
|
56 N 4 YY 0.004141 -0.005998 0.007511 0.001193 0.009014
|
|
57 N 4 ZZ -0.009403 0.006781 0.000502 -0.003141 -0.000123
|
|
58 N 4 XY 0.000865 0.000955 -0.007693 0.004269 0.004877
|
|
59 N 4 XZ -0.000000 -0.000000 0.000000 -0.000000 0.000000
|
|
60 N 4 YZ -0.000000 -0.000000 0.000000 -0.000000 0.000000
|
|
61 N 5 S -0.009379 -0.006983 -0.000199 -0.002546 0.001765
|
|
62 N 5 S 0.236805 0.304164 -0.072807 -0.127086 0.096219
|
|
63 N 5 S 0.209733 0.263657 -0.058530 -0.152691 0.117514
|
|
64 N 5 X -0.051261 0.043485 -0.012332 -0.219223 0.126239
|
|
65 N 5 Y 0.004316 0.005576 -0.107465 0.079331 0.121311
|
|
66 N 5 Z -0.000000 -0.000000 0.000000 -0.000000 0.000000
|
|
67 N 5 X 0.001733 0.069085 -0.022946 -0.155642 0.101203
|
|
68 N 5 Y 0.005686 0.004960 -0.044040 0.021028 0.057479
|
|
69 N 5 Z -0.000000 -0.000000 0.000000 -0.000000 0.000000
|
|
70 N 5 XX 0.003853 -0.005408 -0.001220 0.016843 -0.007851
|
|
71 N 5 YY 0.003646 0.008811 0.002694 -0.008845 0.001099
|
|
72 N 5 ZZ -0.007499 -0.003403 -0.001475 -0.007997 0.006753
|
|
73 N 5 XY -0.001745 -0.001258 0.014503 -0.005434 -0.010176
|
|
74 N 5 XZ 0.000000 0.000000 -0.000000 0.000000 -0.000000
|
|
75 N 5 YZ -0.000000 -0.000000 0.000000 -0.000000 0.000000
|
|
76 H 6 S 0.057789 0.011854 -0.137042 0.091899 0.090827
|
|
77 H 6 S -0.000347 0.009684 -0.040744 0.020582 0.031399
|
|
78 H 6 X -0.000791 0.003101 0.002103 -0.001881 0.000867
|
|
79 H 6 Y -0.009377 -0.001409 0.015341 -0.004883 -0.008771
|
|
80 H 6 Z -0.000000 -0.000000 0.000000 -0.000000 0.000000
|
|
81 H 7 S 0.081529 -0.163478 -0.074499 -0.254320 -0.015974
|
|
82 H 7 S 0.008684 -0.024158 -0.005285 -0.041032 -0.010211
|
|
83 H 7 X 0.012062 -0.020897 -0.010820 -0.026296 -0.001859
|
|
84 H 7 Y -0.006249 0.011720 0.003390 0.014267 -0.000992
|
|
85 H 7 Z -0.000000 -0.000000 0.000000 -0.000000 0.000000
|
|
86 H 8 S 0.040725 -0.063385 0.131002 0.012162 0.300700
|
|
87 H 8 S -0.005154 -0.015441 0.033767 0.013440 0.086052
|
|
88 H 8 X 0.005266 -0.005020 0.011716 -0.000724 0.018156
|
|
89 H 8 Y 0.004925 -0.007035 0.007981 0.000162 0.017625
|
|
90 H 8 Z 0.000000 0.000000 -0.000000 0.000000 -0.000000
|
|
91 H 9 S 0.043810 0.051949 0.137048 -0.139083 -0.139139
|
|
92 H 9 S 0.006442 0.014612 0.033258 -0.052953 -0.043431
|
|
93 H 9 X -0.002657 -0.001536 -0.009511 0.005795 0.004830
|
|
94 H 9 Y 0.006325 0.007278 0.011629 -0.010939 -0.009513
|
|
95 H 9 Z 0.000000 0.000000 -0.000000 0.000000 -0.000000
|
|
|
|
11 12 13 14 15
|
|
1.9657 1.9591 1.9589 1.9568 1.9552
|
|
A A A A A
|
|
1 C 1 S -0.005586 0.004128 -0.007160 0.000000 0.002022
|
|
2 C 1 S 0.156999 0.070799 -0.109466 0.000000 0.034020
|
|
3 C 1 S 0.138959 0.084429 -0.040665 0.000000 0.040749
|
|
4 C 1 X -0.044078 -0.135234 -0.105442 0.000000 0.306821
|
|
5 C 1 Y 0.289137 -0.180291 0.225659 -0.000000 -0.089024
|
|
6 C 1 Z 0.000000 -0.000000 -0.000000 0.236369 -0.000000
|
|
7 C 1 X -0.016861 -0.014784 0.012737 0.000000 0.101291
|
|
8 C 1 Y 0.070843 -0.083582 0.039461 -0.000000 -0.039209
|
|
9 C 1 Z 0.000000 -0.000000 -0.000000 0.117373 -0.000000
|
|
10 C 1 XX 0.000654 0.019022 0.000873 0.000000 0.002483
|
|
11 C 1 YY -0.004342 -0.016182 -0.001873 -0.000000 -0.004838
|
|
12 C 1 ZZ 0.003688 -0.002839 0.001000 0.000000 0.002355
|
|
13 C 1 XY 0.005759 0.019738 0.026805 0.000000 -0.014821
|
|
14 C 1 XZ 0.000000 0.000000 0.000000 -0.018427 0.000000
|
|
15 C 1 YZ -0.000000 0.000000 0.000000 -0.020863 0.000000
|
|
16 C 2 S -0.000738 -0.001982 0.002075 -0.000000 0.000368
|
|
17 C 2 S 0.001594 -0.043158 0.090116 0.000000 0.007994
|
|
18 C 2 S 0.028478 -0.032672 0.120346 -0.000000 -0.041411
|
|
19 C 2 X 0.022313 -0.257191 0.128605 0.000000 0.096708
|
|
20 C 2 Y -0.125186 0.041680 0.254166 0.000000 0.143282
|
|
21 C 2 Z -0.000000 -0.000000 -0.000000 0.223927 -0.000000
|
|
22 C 2 X 0.000384 -0.075550 0.074983 0.000000 0.029942
|
|
23 C 2 Y -0.026306 0.004597 0.048464 0.000000 0.038360
|
|
24 C 2 Z -0.000000 0.000000 -0.000000 0.117486 -0.000000
|
|
25 C 2 XX 0.008484 -0.021858 -0.015669 -0.000000 -0.009034
|
|
26 C 2 YY -0.012636 0.025282 0.020653 0.000000 0.011651
|
|
27 C 2 ZZ 0.004153 -0.003424 -0.004985 -0.000000 -0.002617
|
|
28 C 2 XY -0.007175 0.007574 -0.007345 -0.000000 -0.031273
|
|
29 C 2 XZ -0.000000 0.000000 -0.000000 0.004233 -0.000000
|
|
30 C 2 YZ 0.000000 -0.000000 -0.000000 0.025285 -0.000000
|
|
31 C 3 S -0.005439 -0.001839 0.001027 -0.000000 -0.000740
|
|
32 C 3 S 0.122964 -0.095414 -0.026223 -0.000000 -0.019863
|
|
33 C 3 S 0.110535 -0.074770 -0.023606 -0.000000 -0.008625
|
|
34 C 3 X 0.024448 0.237730 -0.079065 -0.000000 -0.108620
|
|
35 C 3 Y -0.202783 -0.229734 0.006353 -0.000000 -0.261405
|
|
36 C 3 Z -0.000000 0.000000 -0.000000 0.119047 -0.000000
|
|
37 C 3 X 0.006725 0.078605 0.031114 0.000000 -0.046223
|
|
38 C 3 Y -0.056028 -0.077548 0.047951 -0.000000 -0.101733
|
|
39 C 3 Z -0.000000 0.000000 -0.000000 0.044189 -0.000000
|
|
40 C 3 XX 0.008000 -0.007029 0.020844 0.000000 -0.002360
|
|
41 C 3 YY -0.012352 0.004926 -0.023472 -0.000000 -0.002651
|
|
42 C 3 ZZ 0.004352 0.002103 0.002628 0.000000 0.005011
|
|
43 C 3 XY -0.004706 -0.006333 0.002070 -0.000000 -0.034888
|
|
44 C 3 XZ 0.000000 -0.000000 0.000000 -0.010327 0.000000
|
|
45 C 3 YZ 0.000000 -0.000000 -0.000000 0.011183 -0.000000
|
|
46 N 4 S -0.000133 0.003629 0.001677 0.000000 -0.000342
|
|
47 N 4 S -0.063029 0.082468 0.076153 0.000000 0.016785
|
|
48 N 4 S -0.069227 0.097918 0.109348 0.000000 0.038232
|
|
49 N 4 X -0.000627 0.301965 0.125513 0.000000 -0.157634
|
|
50 N 4 Y 0.120138 -0.073864 -0.247644 -0.000000 -0.194827
|
|
51 N 4 Z 0.000000 -0.000000 -0.000000 0.435704 -0.000000
|
|
52 N 4 X -0.003675 0.107350 0.041313 0.000000 -0.068844
|
|
53 N 4 Y 0.059436 -0.029245 -0.086859 -0.000000 -0.109418
|
|
54 N 4 Z 0.000000 -0.000000 -0.000000 0.300110 -0.000000
|
|
55 N 4 XX -0.002520 0.000260 -0.015023 -0.000000 0.001385
|
|
56 N 4 YY 0.001801 -0.001332 0.014980 0.000000 -0.002295
|
|
57 N 4 ZZ 0.000719 0.001073 0.000044 0.000000 0.000910
|
|
58 N 4 XY 0.008833 0.016676 -0.001736 -0.000000 -0.015012
|
|
59 N 4 XZ 0.000000 -0.000000 -0.000000 0.011469 -0.000000
|
|
60 N 4 YZ 0.000000 -0.000000 0.000000 -0.005283 0.000000
|
|
61 N 5 S -0.000331 0.002989 0.003609 0.000000 0.000039
|
|
62 N 5 S -0.139802 -0.005756 0.013596 -0.000000 -0.032624
|
|
63 N 5 S -0.120158 -0.019105 0.053643 -0.000000 -0.062311
|
|
64 N 5 X 0.078673 0.074060 0.378039 0.000000 -0.059287
|
|
65 N 5 Y 0.011320 0.086754 -0.057865 0.000000 0.360989
|
|
66 N 5 Z 0.000000 -0.000000 -0.000000 0.123810 -0.000000
|
|
67 N 5 X 0.024415 0.062773 0.271642 0.000000 -0.026785
|
|
68 N 5 Y 0.004220 0.028276 0.005981 0.000000 0.148269
|
|
69 N 5 Z 0.000000 -0.000000 -0.000000 0.055157 -0.000000
|
|
70 N 5 XX -0.009629 -0.002767 -0.020775 -0.000000 0.002933
|
|
71 N 5 YY 0.008290 -0.000768 0.008512 0.000000 -0.001664
|
|
72 N 5 ZZ 0.001339 0.003534 0.012263 0.000000 -0.001269
|
|
73 N 5 XY -0.002583 -0.014828 0.006769 -0.000000 -0.024230
|
|
74 N 5 XZ -0.000000 0.000000 0.000000 -0.013830 0.000000
|
|
75 N 5 YZ 0.000000 -0.000000 0.000000 0.001751 0.000000
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76 H 6 S 0.301565 -0.133844 0.103833 -0.000000 -0.030215
|
|
77 H 6 S 0.084243 -0.055226 0.061855 -0.000000 -0.020448
|
|
78 H 6 X -0.005865 -0.003608 -0.007423 0.000000 0.005537
|
|
79 H 6 Y -0.024803 0.006009 -0.003378 -0.000000 -0.001040
|
|
80 H 6 Z 0.000000 -0.000000 -0.000000 0.008818 -0.000000
|
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81 H 7 S -0.002124 -0.229565 -0.169413 -0.000000 0.063170
|
|
82 H 7 S -0.003438 -0.086603 -0.067717 -0.000000 0.029078
|
|
83 H 7 X 0.000968 -0.011759 -0.011715 -0.000000 -0.001586
|
|
84 H 7 Y 0.001453 0.009733 0.001193 -0.000000 -0.008675
|
|
85 H 7 Z 0.000000 -0.000000 -0.000000 0.017834 -0.000000
|
|
86 H 8 S 0.043516 0.115102 -0.183243 -0.000000 -0.160074
|
|
87 H 8 S 0.005836 0.050626 -0.090609 -0.000000 -0.077734
|
|
88 H 8 X 0.004875 -0.001694 -0.009047 -0.000000 -0.004407
|
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89 H 8 Y 0.001268 0.009377 -0.003448 -0.000000 -0.002763
|
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90 H 8 Z -0.000000 -0.000000 -0.000000 0.008364 -0.000000
|
|
91 H 9 S 0.209886 0.219934 -0.072028 0.000000 0.153980
|
|
92 H 9 S 0.055749 0.099099 -0.024177 0.000000 0.072713
|
|
93 H 9 X -0.012125 -0.004070 -0.003914 -0.000000 -0.007623
|
|
94 H 9 Y 0.014395 0.010244 -0.004554 0.000000 0.002250
|
|
95 H 9 Z -0.000000 0.000000 -0.000000 0.004264 -0.000000
|
|
|
|
16 17 18 19 20
|
|
1.9536 1.9354 1.9226 0.0673 0.0587
|
|
A A A A A
|
|
1 C 1 S -0.004327 -0.000000 -0.000000 -0.000000 -0.000000
|
|
2 C 1 S -0.024111 -0.000000 -0.000000 -0.000000 -0.000000
|
|
3 C 1 S 0.003003 -0.000000 -0.000000 -0.000000 0.000000
|
|
4 C 1 X -0.127690 -0.000000 0.000000 -0.000000 -0.000000
|
|
5 C 1 Y -0.123231 0.000000 0.000000 0.000000 0.000000
|
|
6 C 1 Z 0.000000 0.095188 -0.349554 0.547752 0.213071
|
|
7 C 1 X 0.009382 0.000000 0.000000 -0.000000 0.000000
|
|
8 C 1 Y -0.087577 0.000000 0.000000 0.000000 -0.000000
|
|
9 C 1 Z 0.000000 0.059089 -0.278097 0.247896 0.114342
|
|
10 C 1 XX 0.042918 0.000000 0.000000 -0.000000 -0.000000
|
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11 C 1 YY -0.037507 -0.000000 -0.000000 0.000000 0.000000
|
|
12 C 1 ZZ -0.005411 0.000000 0.000000 -0.000000 -0.000000
|
|
13 C 1 XY 0.002554 0.000000 -0.000000 -0.000000 -0.000000
|
|
14 C 1 XZ -0.000000 0.036368 -0.003613 0.014948 -0.043520
|
|
15 C 1 YZ -0.000000 -0.017776 0.009974 0.006999 0.009824
|
|
16 C 2 S -0.001043 0.000000 0.000000 -0.000000 0.000000
|
|
17 C 2 S 0.037754 0.000000 0.000000 -0.000000 -0.000000
|
|
18 C 2 S 0.100795 0.000000 0.000000 0.000000 0.000000
|
|
19 C 2 X 0.216517 0.000000 0.000000 -0.000000 0.000000
|
|
20 C 2 Y -0.220236 -0.000000 -0.000000 0.000000 -0.000000
|
|
21 C 2 Z -0.000000 0.019233 0.377582 0.391088 -0.446056
|
|
22 C 2 X 0.109327 0.000000 0.000000 0.000000 0.000000
|
|
23 C 2 Y -0.106381 -0.000000 -0.000000 0.000000 -0.000000
|
|
24 C 2 Z -0.000000 -0.002604 0.298493 0.153929 -0.218361
|
|
25 C 2 XX 0.009493 0.000000 0.000000 0.000000 0.000000
|
|
26 C 2 YY -0.014649 -0.000000 -0.000000 -0.000000 0.000000
|
|
27 C 2 ZZ 0.005156 0.000000 0.000000 -0.000000 -0.000000
|
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28 C 2 XY 0.004789 -0.000000 -0.000000 0.000000 0.000000
|
|
29 C 2 XZ -0.000000 0.021294 0.015630 0.012106 0.043486
|
|
30 C 2 YZ 0.000000 -0.017423 -0.000031 -0.026807 -0.013273
|
|
31 C 3 S -0.002948 -0.000000 0.000000 -0.000000 -0.000000
|
|
32 C 3 S -0.046671 -0.000000 -0.000000 -0.000000 -0.000000
|
|
33 C 3 S -0.060347 -0.000000 0.000000 -0.000000 -0.000000
|
|
34 C 3 X -0.272535 -0.000000 -0.000000 -0.000000 -0.000000
|
|
35 C 3 Y -0.133101 -0.000000 -0.000000 -0.000000 -0.000000
|
|
36 C 3 Z -0.000000 0.302350 0.278549 -0.144820 0.586915
|
|
37 C 3 X -0.050829 -0.000000 -0.000000 0.000000 0.000000
|
|
38 C 3 Y -0.011543 0.000000 -0.000000 -0.000000 -0.000000
|
|
39 C 3 Z -0.000000 0.220644 0.194318 -0.072530 0.268191
|
|
40 C 3 XX 0.019776 0.000000 -0.000000 -0.000000 -0.000000
|
|
41 C 3 YY -0.022473 -0.000000 0.000000 0.000000 0.000000
|
|
42 C 3 ZZ 0.002697 0.000000 0.000000 -0.000000 -0.000000
|
|
43 C 3 XY 0.005580 0.000000 -0.000000 -0.000000 -0.000000
|
|
44 C 3 XZ 0.000000 0.006557 -0.026304 -0.047097 0.005286
|
|
45 C 3 YZ 0.000000 0.026216 -0.006971 -0.019234 -0.011391
|
|
46 N 4 S -0.000815 -0.000000 -0.000000 -0.000000 0.000000
|
|
47 N 4 S 0.023797 0.000000 -0.000000 -0.000000 0.000000
|
|
48 N 4 S 0.064814 0.000000 -0.000000 0.000000 0.000000
|
|
49 N 4 X 0.123511 -0.000000 -0.000000 0.000000 0.000000
|
|
50 N 4 Y 0.286543 0.000000 0.000000 0.000000 -0.000000
|
|
51 N 4 Z 0.000000 -0.314940 -0.049594 -0.477942 0.086134
|
|
52 N 4 X 0.065113 -0.000000 -0.000000 -0.000000 0.000000
|
|
53 N 4 Y 0.160769 0.000000 -0.000000 0.000000 0.000000
|
|
54 N 4 Z 0.000000 -0.279262 -0.046383 -0.151100 0.020000
|
|
55 N 4 XX 0.007810 -0.000000 -0.000000 0.000000 0.000000
|
|
56 N 4 YY -0.009091 0.000000 0.000000 -0.000000 -0.000000
|
|
57 N 4 ZZ 0.001281 0.000000 0.000000 -0.000000 -0.000000
|
|
58 N 4 XY -0.004319 -0.000000 -0.000000 -0.000000 -0.000000
|
|
59 N 4 XZ 0.000000 0.003296 -0.010987 0.029319 0.019263
|
|
60 N 4 YZ 0.000000 0.000128 -0.023872 -0.001811 0.044478
|
|
61 N 5 S 0.002337 -0.000000 -0.000000 0.000000 0.000000
|
|
62 N 5 S 0.046399 -0.000000 -0.000000 0.000000 0.000000
|
|
63 N 5 S 0.082179 0.000000 -0.000000 0.000000 -0.000000
|
|
64 N 5 X 0.251006 0.000000 0.000000 0.000000 -0.000000
|
|
65 N 5 Y 0.194388 0.000000 0.000000 0.000000 -0.000000
|
|
66 N 5 Z 0.000000 0.399053 -0.187489 -0.365806 -0.494092
|
|
67 N 5 X 0.220934 0.000000 0.000000 0.000000 0.000000
|
|
68 N 5 Y 0.104835 0.000000 0.000000 0.000000 0.000000
|
|
69 N 5 Z 0.000000 0.273501 -0.131127 -0.130388 -0.175462
|
|
70 N 5 XX -0.001868 -0.000000 -0.000000 0.000000 0.000000
|
|
71 N 5 YY -0.010282 0.000000 0.000000 -0.000000 -0.000000
|
|
72 N 5 ZZ 0.012150 0.000000 0.000000 0.000000 0.000000
|
|
73 N 5 XY -0.008653 0.000000 -0.000000 0.000000 0.000000
|
|
74 N 5 XZ -0.000000 -0.024300 0.012675 -0.016190 -0.012525
|
|
75 N 5 YZ 0.000000 -0.009620 -0.019018 0.040369 -0.026188
|
|
76 H 6 S -0.175939 0.000000 0.000000 0.000000 0.000000
|
|
77 H 6 S -0.064852 0.000000 0.000000 -0.000000 0.000000
|
|
78 H 6 X -0.002157 -0.000000 0.000000 -0.000000 -0.000000
|
|
79 H 6 Y 0.005936 -0.000000 -0.000000 0.000000 0.000000
|
|
80 H 6 Z 0.000000 0.003667 -0.012362 0.021826 0.009390
|
|
81 H 7 S 0.033898 0.000000 0.000000 0.000000 -0.000000
|
|
82 H 7 S 0.010452 -0.000000 0.000000 0.000000 -0.000000
|
|
83 H 7 X 0.007721 0.000000 0.000000 -0.000000 -0.000000
|
|
84 H 7 Y 0.009573 0.000000 -0.000000 -0.000000 -0.000000
|
|
85 H 7 Z 0.000000 -0.015831 -0.002519 -0.010201 0.001597
|
|
86 H 8 S 0.001696 -0.000000 -0.000000 0.000000 0.000000
|
|
87 H 8 S -0.017832 -0.000000 -0.000000 0.000000 -0.000000
|
|
88 H 8 X 0.005481 0.000000 0.000000 -0.000000 -0.000000
|
|
89 H 8 Y -0.003641 -0.000000 -0.000000 0.000000 0.000000
|
|
90 H 8 Z -0.000000 0.001061 0.014607 0.014668 -0.015504
|
|
91 H 9 S -0.073302 -0.000000 -0.000000 0.000000 0.000000
|
|
92 H 9 S -0.028699 -0.000000 -0.000000 0.000000 0.000000
|
|
93 H 9 X -0.006438 -0.000000 -0.000000 -0.000000 -0.000000
|
|
94 H 9 Y -0.005529 -0.000000 -0.000000 -0.000000 -0.000000
|
|
95 H 9 Z -0.000000 0.011018 0.010745 -0.003821 0.022291
|
|
|
|
21 22 23 24 25
|
|
0.0322 0.0284 0.0261 0.0259 0.0234
|
|
A A A A A
|
|
1 C 1 S -0.065220 -0.107848 -0.040527 0.101331 -0.086434
|
|
2 C 1 S -0.301014 -0.467120 -0.163644 0.381870 -0.331036
|
|
3 C 1 S -0.351332 -0.251847 -0.113993 0.201369 -0.222373
|
|
4 C 1 X 0.033347 0.356344 -0.173374 0.527231 0.138657
|
|
5 C 1 Y 0.175185 0.212067 0.073853 -0.161616 -0.203618
|
|
6 C 1 Z -0.000000 0.000000 0.000000 -0.000000 -0.000000
|
|
7 C 1 X -0.002109 0.142117 -0.016261 0.174232 0.007327
|
|
8 C 1 Y 0.182809 0.014952 0.054467 -0.052383 0.050781
|
|
9 C 1 Z -0.000000 -0.000000 0.000000 -0.000000 0.000000
|
|
10 C 1 XX 0.068566 0.046244 0.010117 0.001092 -0.049626
|
|
11 C 1 YY -0.038821 -0.019174 0.007519 -0.035069 0.086010
|
|
12 C 1 ZZ -0.029744 -0.027070 -0.017636 0.033976 -0.036384
|
|
13 C 1 XY -0.010517 0.009455 -0.051218 0.043343 0.051313
|
|
14 C 1 XZ 0.000000 -0.000000 -0.000000 -0.000000 -0.000000
|
|
15 C 1 YZ 0.000000 0.000000 -0.000000 0.000000 -0.000000
|
|
16 C 2 S 0.008130 -0.000148 0.143311 0.088424 -0.044438
|
|
17 C 2 S 0.076896 -0.018953 0.600702 0.372669 -0.161196
|
|
18 C 2 S 0.070195 0.186012 0.517803 0.433278 -0.101093
|
|
19 C 2 X -0.150515 0.148282 -0.034925 0.201953 0.241712
|
|
20 C 2 Y 0.316613 -0.318408 0.221868 -0.035574 0.094609
|
|
21 C 2 Z 0.000000 0.000000 -0.000000 0.000000 -0.000000
|
|
22 C 2 X -0.038091 0.180983 0.104245 0.194454 0.032228
|
|
23 C 2 Y 0.116718 -0.067739 0.129228 0.062949 0.035392
|
|
24 C 2 Z -0.000000 -0.000000 0.000000 0.000000 0.000000
|
|
25 C 2 XX 0.020827 -0.054626 -0.021716 -0.033927 0.007406
|
|
26 C 2 YY -0.037676 0.043762 -0.019923 -0.005691 0.032012
|
|
27 C 2 ZZ 0.016848 0.010864 0.041639 0.039618 -0.039418
|
|
28 C 2 XY 0.056933 -0.006629 -0.020419 0.048119 0.094251
|
|
29 C 2 XZ -0.000000 0.000000 0.000000 -0.000000 0.000000
|
|
30 C 2 YZ -0.000000 0.000000 0.000000 0.000000 0.000000
|
|
31 C 3 S 0.065294 -0.015384 -0.132426 -0.026212 -0.074997
|
|
32 C 3 S 0.309265 -0.095517 -0.538208 -0.119370 -0.279026
|
|
33 C 3 S 0.305483 -0.202868 -0.432365 -0.328720 -0.170742
|
|
34 C 3 X 0.201750 0.125523 -0.002465 0.429117 -0.102785
|
|
35 C 3 Y 0.357290 -0.088901 -0.190805 0.125104 0.083350
|
|
36 C 3 Z 0.000000 0.000000 -0.000000 0.000000 -0.000000
|
|
37 C 3 X 0.039882 0.117994 0.078931 0.212430 -0.039178
|
|
38 C 3 Y 0.186036 -0.033788 -0.103316 -0.063014 -0.057526
|
|
39 C 3 Z 0.000000 -0.000000 0.000000 -0.000000 0.000000
|
|
40 C 3 XX -0.025081 0.014673 0.003746 0.067755 -0.003547
|
|
41 C 3 YY -0.003586 -0.005766 0.019347 -0.063344 0.044431
|
|
42 C 3 ZZ 0.028667 -0.008907 -0.023092 -0.004410 -0.040884
|
|
43 C 3 XY -0.075691 0.079388 -0.005516 0.014935 -0.063240
|
|
44 C 3 XZ 0.000000 -0.000000 -0.000000 0.000000 -0.000000
|
|
45 C 3 YZ 0.000000 -0.000000 -0.000000 0.000000 -0.000000
|
|
46 N 4 S -0.012313 0.171908 -0.075854 -0.024980 -0.048415
|
|
47 N 4 S -0.042471 0.645603 -0.287297 -0.099004 -0.150409
|
|
48 N 4 S 0.025197 0.257039 -0.129517 -0.066014 -0.034136
|
|
49 N 4 X 0.186962 0.283994 -0.009434 0.122512 0.484083
|
|
50 N 4 Y 0.428867 0.063823 0.398484 0.196559 -0.098542
|
|
51 N 4 Z 0.000000 -0.000000 -0.000000 -0.000000 0.000000
|
|
52 N 4 X 0.058357 0.033070 0.011660 0.003631 0.056482
|
|
53 N 4 Y 0.079225 0.068784 0.110678 0.043149 -0.025517
|
|
54 N 4 Z -0.000000 -0.000000 -0.000000 -0.000000 -0.000000
|
|
55 N 4 XX -0.029838 -0.059078 -0.034583 0.012082 0.057321
|
|
56 N 4 YY 0.039794 -0.019232 0.065808 -0.018725 -0.025754
|
|
57 N 4 ZZ -0.009956 0.078310 -0.031225 0.006642 -0.031567
|
|
58 N 4 XY -0.010781 -0.022177 0.004086 -0.053198 -0.089370
|
|
59 N 4 XZ -0.000000 0.000000 -0.000000 0.000000 -0.000000
|
|
60 N 4 YZ -0.000000 0.000000 -0.000000 0.000000 -0.000000
|
|
61 N 5 S -0.031957 0.003004 0.070419 -0.116301 0.054055
|
|
62 N 5 S -0.131231 0.057287 0.307382 -0.444590 0.178478
|
|
63 N 5 S -0.030246 0.077628 0.231830 -0.180124 0.087746
|
|
64 N 5 X -0.006196 -0.441348 -0.352054 0.269911 0.178198
|
|
65 N 5 Y 0.585778 -0.058498 -0.175418 -0.265080 -0.053201
|
|
66 N 5 Z -0.000000 0.000000 0.000000 -0.000000 0.000000
|
|
67 N 5 X -0.026835 0.069863 -0.031502 0.099721 -0.181410
|
|
68 N 5 Y 0.219007 0.041105 -0.056637 -0.105663 -0.049999
|
|
69 N 5 Z 0.000000 0.000000 0.000000 -0.000000 0.000000
|
|
70 N 5 XX -0.029745 -0.039836 0.023047 -0.039936 0.041898
|
|
71 N 5 YY 0.044308 0.043875 -0.041377 0.075983 -0.027868
|
|
72 N 5 ZZ -0.014564 -0.004039 0.018329 -0.036046 -0.014031
|
|
73 N 5 XY 0.049262 0.001315 -0.012592 -0.062371 0.003843
|
|
74 N 5 XZ -0.000000 0.000000 0.000000 -0.000000 0.000000
|
|
75 N 5 YZ 0.000000 0.000000 -0.000000 0.000000 -0.000000
|
|
76 H 6 S 0.022440 0.176176 0.055837 -0.187388 0.382122
|
|
77 H 6 S -0.005022 0.057647 0.015860 -0.058048 0.079950
|
|
78 H 6 X 0.001114 0.017601 -0.010460 0.035474 0.007068
|
|
79 H 6 Y -0.001684 -0.019750 -0.000822 -0.001124 0.001790
|
|
80 H 6 Z 0.000000 0.000000 -0.000000 0.000000 0.000000
|
|
81 H 7 S -0.020208 -0.258826 0.020560 0.152913 0.486306
|
|
82 H 7 S -0.012637 -0.046701 -0.018980 0.025057 0.136674
|
|
83 H 7 X 0.008111 -0.009181 0.015081 0.012896 0.010686
|
|
84 H 7 Y 0.018205 0.016770 0.009455 0.003648 -0.001435
|
|
85 H 7 Z 0.000000 -0.000000 -0.000000 0.000000 -0.000000
|
|
86 H 8 S 0.058968 -0.022435 -0.345063 -0.132505 0.306707
|
|
87 H 8 S 0.018817 -0.006504 -0.083039 -0.013839 0.106105
|
|
88 H 8 X -0.012127 0.018765 -0.016325 -0.000375 -0.005256
|
|
89 H 8 Y 0.016602 -0.011804 0.002102 -0.010665 -0.005387
|
|
90 H 8 Z -0.000000 -0.000000 0.000000 -0.000000 -0.000000
|
|
91 H 9 S -0.011476 -0.055996 0.273567 -0.021607 0.309807
|
|
92 H 9 S 0.006734 -0.031293 0.060337 -0.040412 0.063020
|
|
93 H 9 X 0.019439 -0.004178 -0.014355 0.017630 -0.002047
|
|
94 H 9 Y 0.007414 0.008939 0.007616 0.018859 -0.004210
|
|
95 H 9 Z -0.000000 0.000000 0.000000 -0.000000 0.000000
|
|
|
|
26 27 28 29 30
|
|
0.0210 0.0207 0.0188 0.0168 0.0124
|
|
A A A A A
|
|
1 C 1 S -0.026840 0.007378 0.075503 -0.010640 0.064596
|
|
2 C 1 S -0.101294 0.053941 0.245767 -0.029159 0.165302
|
|
3 C 1 S -0.134179 0.058027 0.110735 -0.009491 -0.273436
|
|
4 C 1 X -0.359245 -0.293984 0.034733 -0.045619 0.195958
|
|
5 C 1 Y -0.063627 0.188553 0.764170 -0.084612 0.293810
|
|
6 C 1 Z -0.000000 -0.000000 0.000000 -0.000000 0.000000
|
|
7 C 1 X -0.104270 -0.094889 0.044869 -0.070578 -0.096937
|
|
8 C 1 Y 0.069263 -0.029919 -0.050887 0.023323 0.077955
|
|
9 C 1 Z -0.000000 -0.000000 0.000000 -0.000000 0.000000
|
|
10 C 1 XX 0.018706 -0.007807 0.030367 -0.002821 -0.089695
|
|
11 C 1 YY 0.005676 0.002944 -0.049222 0.001418 0.108139
|
|
12 C 1 ZZ -0.024382 0.004863 0.018855 0.001404 -0.018445
|
|
13 C 1 XY -0.016143 -0.028077 -0.005493 -0.063746 -0.010297
|
|
14 C 1 XZ -0.000000 0.000000 -0.000000 -0.000000 0.000000
|
|
15 C 1 YZ -0.000000 -0.000000 -0.000000 0.000000 0.000000
|
|
16 C 2 S 0.075999 0.032184 -0.026140 -0.050219 0.047953
|
|
17 C 2 S 0.256452 0.101444 -0.111275 -0.132003 0.140672
|
|
18 C 2 S 0.189099 0.095280 -0.069821 0.073657 0.011698
|
|
19 C 2 X 0.029762 0.559431 0.078999 0.600379 0.002354
|
|
20 C 2 Y -0.332826 -0.223813 0.200928 0.520263 -0.133829
|
|
21 C 2 Z 0.000000 0.000000 0.000000 0.000000 -0.000000
|
|
22 C 2 X 0.109150 0.111397 -0.014255 -0.004624 0.078368
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36 37 38 39 40
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51 52 53 54 55
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40 C 3 XX -0.369512 0.192395 0.311695 0.064154 0.000000
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42 C 3 ZZ 0.283815 -0.057498 0.140306 -0.226805 -0.000000
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57 N 4 ZZ -0.070252 -0.124429 0.065323 -0.331488 0.000000
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58 N 4 XY 0.075814 0.032608 0.091386 -0.112519 0.000000
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70 N 5 XX 0.274153 0.516295 -0.175906 -0.171131 -0.000000
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71 N 5 YY -0.124017 -0.156965 0.175551 0.244817 0.000000
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72 N 5 ZZ -0.150135 -0.359330 0.000354 -0.073686 0.000000
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73 N 5 XY 0.226756 -0.059267 0.571116 0.039220 -0.000000
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56 57 58 59 60
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0.0019 0.0017 0.0016 0.0015 0.0015
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4 C 1 X 0.134913 -0.050457 0.000000 -0.191135 0.623815
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11 C 1 YY 0.231880 0.227351 -0.000000 0.258846 0.167971
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12 C 1 ZZ -0.190186 -0.481368 0.000000 -0.344530 -0.012445
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20 C 2 Y -0.015366 0.161858 0.000000 -0.015060 0.532003
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21 C 2 Z 0.000000 -0.000000 -0.014380 -0.000000 -0.000000
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22 C 2 X 0.587829 -0.469799 -0.000000 0.772323 0.027118
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23 C 2 Y 0.467585 -0.199623 -0.000000 0.775843 -0.307970
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25 C 2 XX -0.214442 -0.100854 0.000000 -0.399858 0.013401
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26 C 2 YY 0.128368 0.286390 0.000000 -0.189988 -0.245010
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27 C 2 ZZ 0.086075 -0.185536 -0.000000 0.589847 0.231610
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28 C 2 XY -0.616322 -0.066371 -0.000000 0.237501 0.113674
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31 C 3 S -0.265590 0.109804 -0.000000 0.228539 -0.219330
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32 C 3 S -0.588657 0.234099 -0.000000 0.555381 -0.456144
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33 C 3 S 0.029108 0.309438 0.000000 -0.926495 0.356784
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34 C 3 X -0.163040 -0.049901 0.000000 -0.155009 -0.182700
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35 C 3 Y 0.023899 0.195987 0.000000 -0.076115 -0.233250
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36 C 3 Z 0.000000 0.000000 0.007498 0.000000 -0.000000
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37 C 3 X -0.445136 -0.027516 -0.000000 0.730222 -0.088431
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38 C 3 Y 1.087149 0.426463 0.000000 -0.857238 0.207785
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39 C 3 Z 0.000000 -0.000000 -0.390367 -0.000000 0.000000
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40 C 3 XX 0.020986 -0.292361 -0.000000 0.419073 0.168200
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41 C 3 YY -0.163442 -0.030697 -0.000000 0.264340 0.141741
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42 C 3 ZZ 0.142456 0.323059 0.000000 -0.683412 -0.309942
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43 C 3 XY 0.527816 0.089295 -0.000000 0.261316 0.066895
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44 C 3 XZ -0.000000 -0.000000 0.583085 0.000000 0.000000
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45 C 3 YZ 0.000000 -0.000000 0.077071 0.000000 0.000000
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46 N 4 S -0.187622 -0.025393 -0.000000 0.136645 0.163507
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47 N 4 S -0.392712 -0.092698 -0.000000 0.285415 0.349807
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49 N 4 X -0.028696 -0.106577 -0.000000 0.086059 -0.114716
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50 N 4 Y 0.242210 0.076635 0.000000 -0.018115 -0.256039
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51 N 4 Z 0.000000 0.000000 -0.022780 -0.000000 -0.000000
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52 N 4 X 0.208019 -0.384877 0.000000 -0.315699 0.086338
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53 N 4 Y -0.368308 -0.005298 0.000000 -0.340443 0.998480
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54 N 4 Z -0.000000 -0.000000 0.511510 0.000000 0.000000
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55 N 4 XX 0.112491 0.034467 0.000000 -0.267154 0.366813
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56 N 4 YY 0.063779 -0.457412 -0.000000 0.225504 -0.375011
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57 N 4 ZZ -0.176269 0.422945 -0.000000 0.041650 0.008198
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58 N 4 XY -0.044052 -0.489756 0.000000 0.030482 0.404364
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59 N 4 XZ -0.000000 0.000000 0.459635 0.000000 0.000000
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61 N 5 S -0.113632 0.062383 0.000000 -0.232289 -0.033981
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62 N 5 S -0.243855 0.106228 0.000000 -0.510672 -0.079810
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63 N 5 S 0.155755 -0.202550 -0.000000 0.597992 0.077628
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64 N 5 X 0.081834 0.008387 -0.000000 0.335113 -0.006509
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65 N 5 Y 0.252886 -0.036546 -0.000000 0.072820 0.298765
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66 N 5 Z 0.000000 0.000000 -0.073523 -0.000000 0.000000
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67 N 5 X -0.079247 0.119883 0.000000 -0.649897 0.067864
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68 N 5 Y -0.272107 -0.095866 0.000000 -0.014733 -0.647204
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69 N 5 Z 0.000000 -0.000000 -0.204619 -0.000000 -0.000000
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70 N 5 XX 0.034939 -0.035199 -0.000000 0.071748 -0.140895
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72 N 5 ZZ -0.153643 0.411495 -0.000000 0.326095 0.099176
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73 N 5 XY 0.093976 0.142877 -0.000000 0.056300 0.478082
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77 H 6 S -0.009607 0.195287 -0.000000 0.055858 0.014168
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78 H 6 X 0.007359 0.033803 -0.000000 0.079249 -0.025830
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84 H 7 Y 0.012801 0.059789 -0.000000 0.023623 -0.014739
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85 H 7 Z -0.000000 -0.000000 -0.002997 -0.000000 -0.000000
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86 H 8 S 1.070705 -0.277819 -0.000000 0.547791 0.002209
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87 H 8 S -0.032798 0.077866 -0.000000 0.027517 -0.046841
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88 H 8 X 0.149217 -0.067718 -0.000000 0.115700 0.010139
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89 H 8 Y 0.205439 -0.075792 0.000000 0.095022 -0.050208
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90 H 8 Z -0.000000 0.000000 -0.037331 -0.000000 0.000000
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91 H 9 S 1.121558 0.275474 0.000000 -0.638208 -0.085241
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92 H 9 S 0.004481 0.042800 -0.000000 0.041604 -0.025173
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93 H 9 X -0.066116 -0.038705 -0.000000 0.136840 0.016156
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94 H 9 Y 0.253277 0.025708 0.000000 -0.150618 0.021289
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95 H 9 Z -0.000000 0.000000 0.023018 -0.000000 0.000000
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|
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61 62 63 64 65
|
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0.0015 0.0014 0.0013 0.0012 0.0011
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A A A A A
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2 C 1 S -0.357745 -0.404412 -0.224624 -0.000000 1.264065
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3 C 1 S 0.280403 -0.173690 0.079791 0.000000 -0.569971
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4 C 1 X -0.235388 0.236001 0.656800 -0.000000 0.131364
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5 C 1 Y 0.202035 0.120316 -0.107699 0.000000 -0.289077
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6 C 1 Z -0.000000 0.000000 -0.000000 -0.003903 0.000000
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7 C 1 X 0.220587 -0.078664 -0.343597 0.000000 -0.076817
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8 C 1 Y 0.152249 -0.289490 -0.260704 -0.000000 0.358450
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9 C 1 Z 0.000000 0.000000 -0.000000 -0.108929 -0.000000
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11 C 1 YY 0.542568 -0.507732 -0.071469 -0.000000 -0.409512
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12 C 1 ZZ -0.243766 -0.323493 0.072749 -0.000000 0.253317
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23 C 2 Y -0.145206 -0.096721 0.132188 -0.000000 0.015976
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25 C 2 XX 0.282127 0.121530 -0.139704 -0.000000 0.261196
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27 C 2 ZZ -0.173606 -0.152943 0.217536 -0.000000 -0.381027
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31 C 3 S -0.049412 -0.047875 0.418110 0.000000 -0.395795
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32 C 3 S -0.078540 -0.079743 0.906570 0.000000 -0.798487
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33 C 3 S -0.267518 0.319484 -0.096598 -0.000000 0.795694
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34 C 3 X 0.437416 0.281923 0.147327 0.000000 0.187126
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35 C 3 Y 0.408631 0.072231 0.362831 0.000000 0.135009
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36 C 3 Z 0.000000 -0.000000 0.000000 -0.095492 -0.000000
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37 C 3 X -0.435183 -0.057494 -0.231838 0.000000 -0.687772
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38 C 3 Y -0.118245 -0.084085 -0.208187 -0.000000 0.279828
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39 C 3 Z 0.000000 0.000000 -0.000000 0.340897 0.000000
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40 C 3 XX 0.407360 -0.112583 0.086587 0.000000 0.168277
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41 C 3 YY -0.300428 0.268581 -0.115457 -0.000000 0.133095
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43 C 3 XY 0.042792 -0.152904 0.141022 0.000000 -0.139399
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50 N 4 Y 0.019349 -0.190793 -0.058577 -0.000000 0.154373
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53 N 4 Y 0.511834 -0.187667 -0.027575 0.000000 -0.543391
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54 N 4 Z -0.000000 -0.000000 0.000000 0.275104 0.000000
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55 N 4 XX 0.177504 0.004620 0.478706 0.000000 -0.207804
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56 N 4 YY -0.237025 -0.392225 0.166657 -0.000000 0.161101
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68 N 5 Y -0.000000 -0.111887 -1.158280 -0.309981 -0.086856
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69 N 5 Z -0.034018 -0.000000 -0.000000 -0.000000 0.000000
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70 N 5 XX -0.000000 0.433951 0.029152 -0.124811 -0.099230
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71 N 5 YY 0.000000 -0.367955 -0.058735 0.071468 0.284852
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72 N 5 ZZ -0.000000 -0.065996 0.029583 0.053343 -0.185622
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73 N 5 XY 0.000000 0.160974 0.014602 0.087076 -0.201098
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74 N 5 XZ 0.032892 0.000000 -0.000000 -0.000000 0.000000
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77 H 6 S 0.000000 -0.274260 -1.105648 0.288809 0.780626
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91 H 9 S -0.000000 0.336926 -0.138007 -0.129705 -0.187238
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81 82 83 84 85
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0.0003 0.0003 0.0003 0.0002 0.0002
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3 C 1 S -0.020829 -0.149832 -0.405338 5.613749 0.389468
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4 C 1 X 0.037110 -0.347689 0.130619 0.144198 -0.159096
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5 C 1 Y -0.136098 0.032971 0.063773 -0.073741 -0.212824
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7 C 1 X -0.133310 -2.661149 1.209708 0.467522 -0.953546
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8 C 1 Y 0.276410 0.910786 2.914318 -4.373750 -2.421803
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9 C 1 Z -0.000000 -0.000000 -0.000000 -0.000000 0.000000
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10 C 1 XX 0.064716 0.038455 -0.050468 0.469416 0.293363
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11 C 1 YY -0.099394 -0.029281 -0.100715 0.277046 -0.267373
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12 C 1 ZZ 0.034678 -0.009174 0.151182 -0.746463 -0.025989
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13 C 1 XY -0.348639 0.201639 -0.299369 -0.287817 -0.024637
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17 C 2 S -0.674405 0.129207 -0.050302 0.582558 -0.033881
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18 C 2 S 1.017755 -0.797726 -0.975776 -1.956706 3.813097
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19 C 2 X 0.018134 0.142388 0.081522 0.048704 -0.130402
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20 C 2 Y 0.457531 -0.024693 -0.372107 0.015150 -0.215565
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22 C 2 X -0.722045 1.095719 0.472980 0.635685 1.300789
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23 C 2 Y 0.500137 2.086584 -1.558959 -0.528590 -0.507305
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24 C 2 Z 0.000000 -0.000000 0.000000 -0.000000 -0.000000
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25 C 2 XX -0.932691 -0.044932 0.179789 -0.156037 0.283747
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26 C 2 YY 0.863303 -0.059538 -0.402762 -0.057404 -0.072309
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27 C 2 ZZ 0.069388 0.104470 0.222973 0.213442 -0.211439
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28 C 2 XY -0.753326 0.073303 0.145980 0.155260 0.303757
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29 C 2 XZ 0.000000 -0.000000 0.000000 0.000000 0.000000
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31 C 3 S 0.285479 -0.062961 0.019607 0.334187 0.213854
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32 C 3 S 0.589566 -0.170236 -0.024236 0.569318 0.413407
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33 C 3 S -0.925330 -1.126842 -2.286981 -3.544986 -1.406674
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34 C 3 X -0.190219 -0.119467 -0.172279 -0.234724 0.219987
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35 C 3 Y -0.446120 0.074462 -0.257524 0.080644 -0.221540
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36 C 3 Z 0.000000 -0.000000 -0.000000 0.000000 -0.000000
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37 C 3 X -0.798988 -0.229844 -0.263724 -0.988626 3.029309
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38 C 3 Y -0.235891 -2.804659 -1.404728 -1.494565 -2.541837
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39 C 3 Z 0.000000 0.000000 -0.000000 0.000000 0.000000
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40 C 3 XX 0.462583 -0.058878 -0.167687 -0.024844 -0.155158
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41 C 3 YY -0.394803 -0.097514 -0.282797 -0.389406 0.150843
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42 C 3 ZZ -0.067780 0.156392 0.450485 0.414250 0.004315
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43 C 3 XY -1.146268 0.112280 -0.138701 -0.009097 -0.250700
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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 -0.000000 0.000000 -0.000000 -0.000000 -0.000000
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46 N 4 S 0.164710 0.259230 -0.489538 0.092737 0.102632
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47 N 4 S 0.290828 0.448087 -0.868485 0.153788 0.171462
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48 N 4 S -1.549877 -3.251888 4.952382 -1.660901 -1.789293
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49 N 4 X 0.035174 0.196243 -0.082672 0.054307 0.095184
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50 N 4 Y 0.203107 0.023719 0.140837 -0.029561 -0.051332
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51 N 4 Z -0.000000 -0.000000 0.000000 -0.000000 -0.000000
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52 N 4 X 0.127395 -0.379480 1.345623 -1.841865 -0.593696
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53 N 4 Y 0.716114 -1.184602 -1.616414 -0.944132 -0.485263
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54 N 4 Z 0.000000 0.000000 -0.000000 0.000000 0.000000
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55 N 4 XX 0.340295 -0.238532 0.179704 -0.048510 -0.156130
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56 N 4 YY -0.497825 0.050542 0.074886 0.071510 0.111925
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57 N 4 ZZ 0.157530 0.187991 -0.254591 -0.023001 0.044205
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58 N 4 XY -0.015260 0.117790 -0.086589 0.020242 0.000016
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59 N 4 XZ -0.000000 0.000000 -0.000000 0.000000 0.000000
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61 N 5 S -0.192516 -0.636242 -0.449769 0.177277 0.003375
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62 N 5 S -0.342298 -1.202864 -0.834383 0.318809 0.011313
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63 N 5 S 1.704160 5.336591 3.752188 -2.439634 0.050484
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64 N 5 X -0.021318 -0.080721 0.005013 0.047239 0.016602
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65 N 5 Y -0.220822 -0.061585 0.081868 -0.014210 -0.158259
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66 N 5 Z -0.000000 0.000000 0.000000 -0.000000 -0.000000
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67 N 5 X -0.325609 -0.938279 -1.234547 1.420055 -0.225265
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68 N 5 Y -0.839067 0.387142 -1.705079 -2.695799 0.335377
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69 N 5 Z -0.000000 -0.000000 0.000000 -0.000000 -0.000000
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70 N 5 XX -0.130453 -0.037059 0.053605 -0.162168 0.035842
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71 N 5 YY 0.282432 0.172412 0.058198 0.141640 -0.034970
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72 N 5 ZZ -0.151980 -0.135353 -0.111803 0.020528 -0.000872
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73 N 5 XY 0.297706 -0.132233 0.261152 0.465632 0.078599
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74 N 5 XZ -0.000000 0.000000 -0.000000 0.000000 0.000000
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75 N 5 YZ 0.000000 -0.000000 0.000000 0.000000 -0.000000
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76 H 6 S 0.129557 -0.088399 -0.226597 -0.106512 0.502167
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77 H 6 S -0.163936 -0.187979 -1.934050 1.776409 1.817710
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78 H 6 X 0.363295 0.455326 0.014038 -0.053453 -0.006227
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79 H 6 Y -0.215762 -0.166408 0.140098 0.022320 -0.571620
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80 H 6 Z 0.000000 -0.000000 -0.000000 0.000000 0.000000
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81 H 7 S 0.024075 0.687457 -0.150213 -0.169007 0.165843
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82 H 7 S 0.048056 0.002718 0.456344 0.016352 0.254341
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83 H 7 X 0.023706 0.482952 -0.170327 0.281341 0.260748
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84 H 7 Y 0.082025 -0.136925 0.273786 0.293599 -0.118647
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85 H 7 Z 0.000000 -0.000000 0.000000 -0.000000 -0.000000
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86 H 8 S 0.605594 0.395050 0.009219 0.131735 -0.422261
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87 H 8 S -0.608622 1.531828 -0.536238 0.440491 -0.724447
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88 H 8 X 0.110153 0.318078 -0.294410 -0.125800 -0.555614
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89 H 8 Y 0.721839 0.051176 -0.007869 0.218934 -0.370913
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90 H 8 Z 0.000000 -0.000000 0.000000 0.000000 0.000000
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91 H 9 S -0.495134 -0.107527 0.236526 0.358919 -0.578255
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92 H 9 S 0.493620 -0.984357 -0.623320 0.331903 -2.790029
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93 H 9 X -0.200960 0.272749 0.193328 -0.010283 0.312261
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94 H 9 Y -0.727923 0.383609 0.042728 0.409036 -0.767884
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95 H 9 Z 0.000000 -0.000000 0.000000 -0.000000 -0.000000
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|
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86 87 88 89 90
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0.0002 0.0001 0.0001 0.0001 0.0001
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A A A A A
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2 C 1 S -0.061212 0.108415 0.002688 0.012379 -0.089106
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3 C 1 S -0.555230 -0.835169 6.154879 -1.686527 1.248449
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4 C 1 X 0.240312 0.223970 -0.051387 -0.204527 -0.022192
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5 C 1 Y -0.144748 0.044889 0.208377 -0.016863 0.121074
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6 C 1 Z 0.000000 0.000000 -0.000000 0.000000 -0.000000
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7 C 1 X 0.741437 3.455522 -0.799493 0.186513 -0.079666
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8 C 1 Y -0.344270 -0.111775 -1.259838 -0.408372 0.648640
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9 C 1 Z -0.000000 -0.000000 0.000000 -0.000000 0.000000
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10 C 1 XX 0.084732 -0.212564 0.006462 -0.038530 -0.036677
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11 C 1 YY -0.197409 0.147722 0.751989 -0.156958 0.269810
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12 C 1 ZZ 0.112678 0.064843 -0.758451 0.195488 -0.233133
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13 C 1 XY -0.052970 -0.099888 0.210228 0.196541 0.040874
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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 0.000000 -0.000000 0.000000
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16 C 2 S 0.396901 -0.131673 0.096364 -0.226804 -0.138113
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17 C 2 S 0.700867 -0.183309 0.231819 -0.285897 -0.177225
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18 C 2 S -7.591718 5.167713 1.974524 8.656576 3.083289
|
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19 C 2 X -0.203753 0.042203 -0.137255 -0.168319 -0.102020
|
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20 C 2 Y -0.019141 0.183835 0.099635 -0.095456 -0.112442
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21 C 2 Z -0.000000 -0.000000 0.000000 -0.000000 0.000000
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22 C 2 X -6.931195 1.806547 0.085017 2.462060 0.099331
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23 C 2 Y -1.260512 5.017140 1.406012 2.954971 -0.871258
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24 C 2 Z 0.000000 0.000000 0.000000 -0.000000 -0.000000
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25 C 2 XX -0.293178 0.127088 -0.057143 0.459361 0.325600
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26 C 2 YY -0.035760 0.238731 0.260544 0.310011 0.087447
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27 C 2 ZZ 0.328939 -0.365820 -0.203402 -0.769372 -0.413047
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28 C 2 XY 0.146170 -0.383492 0.281716 0.484122 0.412407
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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 0.000000 0.000000 0.000000
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31 C 3 S -0.432216 0.038349 0.068820 0.173590 0.125834
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32 C 3 S -0.749008 0.019691 0.143492 0.192121 0.173086
|
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33 C 3 S 8.887747 -4.290572 0.144802 -8.143726 -2.549068
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34 C 3 X -0.121751 0.076187 0.060773 -0.076790 -0.011354
|
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35 C 3 Y -0.096123 -0.114498 0.054203 0.104286 0.163802
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36 C 3 Z -0.000000 -0.000000 0.000000 -0.000000 0.000000
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37 C 3 X -5.609677 0.612693 0.325301 1.644078 0.796891
|
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38 C 3 Y 1.826841 -4.830184 -1.517041 -3.034322 0.646954
|
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39 C 3 Z 0.000000 0.000000 -0.000000 0.000000 -0.000000
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40 C 3 XX 0.321748 -0.233177 0.014761 -0.185356 -0.129531
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41 C 3 YY 0.098130 -0.006670 0.063238 -0.488005 -0.231840
|
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42 C 3 ZZ -0.419877 0.239847 -0.077998 0.673361 0.361371
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43 C 3 XY -0.114640 -0.321131 -0.061828 0.375788 0.451954
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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 -0.000000 -0.000000 0.000000 -0.000000 0.000000
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46 N 4 S -0.091972 0.125570 0.496434 0.285838 0.106888
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47 N 4 S -0.161942 0.205162 0.899563 0.527638 0.133486
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48 N 4 S 1.627945 -2.266829 -4.428483 -2.676588 -2.357846
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49 N 4 X -0.106164 0.024912 -0.015928 -0.108647 0.224189
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50 N 4 Y -0.175485 -0.233986 0.000415 -0.003529 -0.104183
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51 N 4 Z 0.000000 0.000000 0.000000 -0.000000 0.000000
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52 N 4 X 1.574961 1.599668 -2.361662 -1.017125 1.220166
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53 N 4 Y 0.056995 3.587700 0.605061 2.655746 -0.819648
|
|
54 N 4 Z 0.000000 -0.000000 -0.000000 0.000000 0.000000
|
|
55 N 4 XX -0.005568 0.072369 -0.099744 0.113094 -0.407606
|
|
56 N 4 YY -0.060311 -0.134830 -0.096712 -0.117342 0.079418
|
|
57 N 4 ZZ 0.065879 0.062461 0.196456 0.004248 0.328188
|
|
58 N 4 XY 0.008531 0.203361 -0.058255 -0.038567 0.429608
|
|
59 N 4 XZ -0.000000 -0.000000 -0.000000 -0.000000 0.000000
|
|
60 N 4 YZ -0.000000 -0.000000 -0.000000 -0.000000 0.000000
|
|
61 N 5 S 0.057090 -0.106817 0.189167 -0.462748 0.051669
|
|
62 N 5 S 0.090003 -0.184865 0.339485 -0.836219 0.094216
|
|
63 N 5 S -1.238056 1.767753 -1.739761 4.370899 -0.315594
|
|
64 N 5 X -0.062889 -0.014788 0.021601 -0.055070 0.009757
|
|
65 N 5 Y 0.175051 0.159019 -0.029927 0.032312 -0.015045
|
|
66 N 5 Z -0.000000 -0.000000 0.000000 -0.000000 0.000000
|
|
67 N 5 X 1.011377 -0.392450 0.961659 -1.441692 0.028801
|
|
68 N 5 Y -0.636880 -2.814736 -0.584118 -1.084656 0.043246
|
|
69 N 5 Z -0.000000 -0.000000 -0.000000 -0.000000 -0.000000
|
|
70 N 5 XX -0.036002 -0.143668 -0.140973 0.122892 -0.015429
|
|
71 N 5 YY 0.041921 0.112958 0.012454 0.091856 -0.038369
|
|
72 N 5 ZZ -0.005919 0.030710 0.128519 -0.214748 0.053798
|
|
73 N 5 XY -0.029117 0.227521 0.102669 0.089380 0.034048
|
|
74 N 5 XZ -0.000000 -0.000000 -0.000000 0.000000 0.000000
|
|
75 N 5 YZ 0.000000 0.000000 0.000000 0.000000 -0.000000
|
|
76 H 6 S 0.217647 -0.042536 -0.743101 0.221701 -0.319734
|
|
77 H 6 S 0.447405 -0.151911 -1.243808 0.886272 -1.050071
|
|
78 H 6 X -0.118919 -0.389445 0.199096 -0.086661 0.076731
|
|
79 H 6 Y -0.285027 0.169459 1.067023 -0.281680 0.377447
|
|
80 H 6 Z 0.000000 0.000000 -0.000000 0.000000 0.000000
|
|
81 H 7 S 0.273874 0.210954 -0.089781 -0.326956 0.974303
|
|
82 H 7 S 0.120960 0.522816 -1.068234 -1.173089 1.793131
|
|
83 H 7 X 0.095476 0.191310 -0.167279 -0.528504 1.049730
|
|
84 H 7 Y 0.067797 -0.527700 0.215281 0.003267 -0.553542
|
|
85 H 7 Z -0.000000 0.000000 0.000000 -0.000000 0.000000
|
|
86 H 8 S -0.246444 0.349090 -0.193670 -0.623561 -0.635349
|
|
87 H 8 S -2.857496 1.844255 -0.146312 0.038292 -1.376016
|
|
88 H 8 X 0.024067 0.355839 -0.246131 -0.631016 -0.504481
|
|
89 H 8 Y -0.534932 -0.115485 -0.350120 -0.666359 -0.403166
|
|
90 H 8 Z 0.000000 -0.000000 -0.000000 0.000000 0.000000
|
|
91 H 9 S -0.141614 -0.416461 -0.238939 0.522751 0.542553
|
|
92 H 9 S 1.242496 -1.824785 -1.153995 0.149363 0.886559
|
|
93 H 9 X 0.455823 0.229430 0.171657 -0.367605 -0.337001
|
|
94 H 9 Y 0.062870 -0.079133 -0.214368 0.759026 0.439703
|
|
95 H 9 Z -0.000000 0.000000 0.000000 -0.000000 0.000000
|
|
... END OF RIGHT EOM NATURAL ORBITALS ...
|
|
..... DONE WITH EOM-CCSD .....
|
|
STEP CPU TIME = 22.88 TOTAL CPU TIME = 59.8 ( 1.0 MIN)
|
|
TOTAL WALL CLOCK TIME= 60.6 SECONDS, CPU UTILIZATION IS 98.66%
|
|
|
|
EOM-CCSD HAS FINISHED, NOW ENTERING THE MMCC23 PROGRAM
|
|
TO COMPUTE CR-EOMCCSD(T) AND/OR CR-CC(2,3) TRIPLES CORRECTIONS
|
|
|
|
------------------ -------------------
|
|
CR-CC(2,3) PROGRAM M. WLOCH, P.PIECUCH
|
|
------------------ -------------------
|
|
|
|
A TOTAL OF 1 STATES WILL BE TRIPLES CORRECTED
|
|
|
|
BEGINNING TRIPLES CORRECTION FOR STATE 0
|
|
MEMORY REQUIRED FOR XINTQUA= 11989944
|
|
MEMORY REQUIRED FOR XINTRIPL= 11832696
|
|
MEMORY REQUIRED FOR XINTRIH= 7454088
|
|
MEMORY REQUIRED FOR DEN12CR= 1754064 MTRIP= 1
|
|
MEMORY REQUIRED FOR XT3WT2NNN= 20706975 MTRIP= 1
|
|
LAMBDA CORRECTION FOR ROOT NO. 0
|
|
THE LARGEST L1 AND L2 AMPLITUDES FOR THIS ROOT ARE
|
|
|
|
GROUND STATE CCSD TOTAL ENERGY= -225.5795555805
|
|
|
|
MAIN RESULTS: CR-CC(2,3) = CR-CC(2,3),D = CR-CCSD(T)_L CALCULATIONS
|
|
[SEE P. PIECUCH AND M. WLOCH, J. CHEM. PHYS. 123, 224105 (2005);
|
|
P. PIECUCH, M. WLOCH, J.R. GOUR, AND A. KINAL, CHEM. PHYS. LETT.
|
|
418, 463 (2005)]
|
|
|
|
GROUND STATE CR-CC(2,3),A CORRECTION -0.026261, TOTAL E= -225.6058165987
|
|
GROUND STATE CR-CC(2,3),B CORRECTION -0.024870, TOTAL E= -225.6044256592
|
|
GROUND STATE CR-CC(2,3),C CORRECTION -0.030298, TOTAL E= -225.6098536335
|
|
GROUND STATE CR-CC(2,3),D CORRECTION -0.030270, TOTAL E= -225.6098254290
|
|
|
|
CR-CC(2,3),A ENERGY IS IDENTICAL TO THE CCSD(2)_T ENERGY.
|
|
CR-CC(2,3),D ENERGY IS IDENTICAL TO COMPLETE CR-CC(2,3) ENERGY (CR-CCSD(T)_L)
|
|
|
|
ADDITIONAL RESULTS: GROUND-STATE CR-EOMCCSD(T) CALCULATIONS
|
|
[SEE K. KOWALSKI AND P. PIECUCH, J. CHEM. PHYS. 120, 1715 (2004)]
|
|
|
|
GROUND STATE CR-CCSD(T)IA CORRECTION -0.018773, TOTAL E= -225.5983288239
|
|
GROUND STATE CR-CCSD(T)IB CORRECTION -0.017724, TOTAL E= -225.5972799695
|
|
GROUND STATE CR-CCSD(T)IC CORRECTION -0.021803, TOTAL E= -225.6013590430
|
|
GROUND STATE CR-CCSD(T)ID CORRECTION -0.021782, TOTAL E= -225.6013375822
|
|
GROUND STATE CR-CCSD(T)IIA CORRECTION -0.019778, TOTAL E= -225.5993339370
|
|
GROUND STATE CR-CCSD(T)IIB CORRECTION -0.018728, TOTAL E= -225.5982835410
|
|
GROUND STATE CR-CCSD(T)IIC CORRECTION -0.022813, TOTAL E= -225.6023685987
|
|
GROUND STATE CR-CCSD(T)IID CORRECTION -0.022792, TOTAL E= -225.6023471061
|
|
|
|
SUMMARY OF CR-CC(2,3) OR CR-CCSD(T)_L CALCULATIONS
|
|
|
|
THE MOST ACCURATE ENERGETICS IS PROVIDED BY CR-CC(2,3) = CR-CC(2,3),D
|
|
|
|
CCSD ENERGY: -225.5795555805 CORR.E= -0.7441988555
|
|
CR-CC(2,3),A OR CCSD(2)_T ENERGY: -225.6058165987 CORR.E= -0.7704598738
|
|
CR-CC(2,3) OR CR-CCSD(T)_L ENERGY: -225.6098254290 CORR.E= -0.7744687040
|
|
CPU TIME FOR TRIPLES CORRECTION FOR THIS STATE= 65.4
|
|
|
|
.... DONE WITH MMCC(2,3) TRIPLES CORRECTIONS ....
|
|
STEP CPU TIME = 65.42 TOTAL CPU TIME = 125.2 ( 2.1 MIN)
|
|
TOTAL WALL CLOCK TIME= 126.1 SECONDS, CPU UTILIZATION IS 99.29%
|
|
|
|
--------------------------------------
|
|
CCSD PROPERTIES...FOR THE GROUND STATE
|
|
USING THE EXPECTATION VALUE DENSITY
|
|
--------------------------------------
|
|
|
|
---------------------------------------
|
|
MULLIKEN AND LOWDIN POPULATION ANALYSES
|
|
---------------------------------------
|
|
|
|
----- POPULATIONS IN EACH AO -----
|
|
MULLIKEN LOWDIN
|
|
1 C 1 S 2.00367 1.87068
|
|
2 C 1 S 0.68278 0.49183
|
|
3 C 1 S 0.34062 0.26945
|
|
4 C 1 X 0.66355 0.58925
|
|
5 C 1 Y 0.74369 0.65168
|
|
6 C 1 Z 0.61432 0.56697
|
|
7 C 1 X 0.12308 0.25752
|
|
8 C 1 Y 0.12077 0.31480
|
|
9 C 1 Z 0.40066 0.42980
|
|
10 C 1 XX 0.01008 0.20515
|
|
11 C 1 YY 0.05871 0.21773
|
|
12 C 1 ZZ 0.03901 0.08698
|
|
13 C 1 XY 0.03221 0.07901
|
|
14 C 1 XZ 0.01536 0.07049
|
|
15 C 1 YZ 0.00000 0.02176
|
|
16 C 2 S 2.00395 1.86987
|
|
17 C 2 S 0.66842 0.48527
|
|
18 C 2 S 0.39593 0.27399
|
|
19 C 2 X 0.75982 0.66883
|
|
20 C 2 Y 0.64374 0.57096
|
|
21 C 2 Z 0.63554 0.58216
|
|
22 C 2 X 0.18503 0.32509
|
|
23 C 2 Y 0.12534 0.27178
|
|
24 C 2 Z 0.44992 0.46770
|
|
25 C 2 XX 0.00954 0.19923
|
|
26 C 2 YY 0.03576 0.18638
|
|
27 C 2 ZZ 0.03278 0.09092
|
|
28 C 2 XY 0.01677 0.07886
|
|
29 C 2 XZ 0.02059 0.03204
|
|
30 C 2 YZ 0.00000 0.04397
|
|
31 C 3 S 2.00402 1.86997
|
|
32 C 3 S 0.67012 0.48719
|
|
33 C 3 S 0.41946 0.27323
|
|
34 C 3 X 0.72186 0.63992
|
|
35 C 3 Y 0.70253 0.61777
|
|
36 C 3 Z 0.61024 0.55565
|
|
37 C 3 X 0.14219 0.30283
|
|
38 C 3 Y 0.16734 0.30785
|
|
39 C 3 Z 0.43195 0.45487
|
|
40 C 3 XX 0.00903 0.19355
|
|
41 C 3 YY 0.03605 0.19768
|
|
42 C 3 ZZ 0.03721 0.08981
|
|
43 C 3 XY 0.01912 0.08596
|
|
44 C 3 XZ 0.01667 0.03986
|
|
45 C 3 YZ 0.00000 0.02692
|
|
46 N 4 S 2.00376 1.88847
|
|
47 N 4 S 0.74192 0.52724
|
|
48 N 4 S 0.62933 0.31798
|
|
49 N 4 X 0.77953 0.68592
|
|
50 N 4 Y 0.77783 0.69470
|
|
51 N 4 Z 0.87585 0.81573
|
|
52 N 4 X 0.27936 0.40969
|
|
53 N 4 Y 0.33115 0.40335
|
|
54 N 4 Z 0.64620 0.60484
|
|
55 N 4 XX 0.00760 0.18052
|
|
56 N 4 YY 0.01574 0.17059
|
|
57 N 4 ZZ 0.01720 0.11757
|
|
58 N 4 XY 0.00869 0.03971
|
|
59 N 4 XZ 0.01344 0.01265
|
|
60 N 4 YZ 0.00000 0.02353
|
|
61 N 5 S 2.00363 1.89481
|
|
62 N 5 S 0.78745 0.56866
|
|
63 N 5 S 0.73124 0.39819
|
|
64 N 5 X 0.90785 0.85493
|
|
65 N 5 Y 0.72528 0.65072
|
|
66 N 5 Z 0.66277 0.60682
|
|
67 N 5 X 0.59156 0.59355
|
|
68 N 5 Y 0.28463 0.39373
|
|
69 N 5 Z 0.48319 0.51442
|
|
70 N 5 XX 0.00908 0.16890
|
|
71 N 5 YY 0.01209 0.18416
|
|
72 N 5 ZZ 0.02193 0.14976
|
|
73 N 5 XY 0.01235 0.04198
|
|
74 N 5 XZ 0.01154 0.01363
|
|
75 N 5 YZ 0.00000 0.02179
|
|
76 H 6 S 0.75096 0.59436
|
|
77 H 6 S 0.17868 0.25093
|
|
78 H 6 X 0.00493 0.01379
|
|
79 H 6 Y 0.02113 0.04590
|
|
80 H 6 Z 0.00823 0.02248
|
|
81 H 7 S 0.72424 0.55691
|
|
82 H 7 S 0.10787 0.18719
|
|
83 H 7 X 0.02860 0.05333
|
|
84 H 7 Y 0.01372 0.03233
|
|
85 H 7 Z 0.01535 0.04362
|
|
86 H 8 S 0.74633 0.57956
|
|
87 H 8 S 0.18840 0.25150
|
|
88 H 8 X 0.01398 0.03178
|
|
89 H 8 Y 0.01221 0.02811
|
|
90 H 8 Z 0.00902 0.02444
|
|
91 H 9 S 0.75341 0.58867
|
|
92 H 9 S 0.19675 0.25229
|
|
93 H 9 X 0.00964 0.02278
|
|
94 H 9 Y 0.01648 0.03600
|
|
95 H 9 Z 0.00844 0.02228
|
|
|
|
----- MULLIKEN ATOMIC OVERLAP POPULATIONS -----
|
|
(OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2)
|
|
|
|
1 2 3 4 5
|
|
|
|
1 4.7859350
|
|
2 -0.1215970 5.0012552
|
|
3 -0.1670468 0.4939377 4.8525393
|
|
4 0.4207655 0.3848245 -0.0663293 6.1576305
|
|
5 0.5587345 -0.0850411 0.4917359 -0.0788116 6.3847607
|
|
6 0.3875983 0.0043450 0.0036347 -0.0298090 -0.0175742
|
|
7 -0.0257291 -0.0291660 0.0080202 0.3625819 0.0054556
|
|
8 0.0045360 0.3811837 -0.0261841 -0.0264609 0.0045677
|
|
9 0.0053045 -0.0466069 0.3974769 0.0032254 -0.0192336
|
|
|
|
6 7 8 9
|
|
|
|
6 0.6189261
|
|
7 -0.0026741 0.5744014
|
|
8 -0.0002073 -0.0029273 0.6367919
|
|
9 -0.0003107 -0.0001813 -0.0013712 0.6464269
|
|
|
|
TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS
|
|
ATOM MULL.POP. CHARGE LOW.POP. CHARGE
|
|
1 C 5.848501 0.151499 6.123075 -0.123075
|
|
2 C 5.983135 0.016865 6.147036 -0.147036
|
|
3 C 5.987785 0.012215 6.143066 -0.143066
|
|
4 N 7.127617 -0.127617 6.892487 0.107513
|
|
5 N 7.244594 -0.244594 7.056071 -0.056071
|
|
6 H 0.963929 0.036071 0.927464 0.072536
|
|
7 H 0.889781 0.110219 0.873374 0.126626
|
|
8 H 0.969928 0.030072 0.915395 0.084605
|
|
9 H 0.984730 0.015270 0.922032 0.077968
|
|
|
|
MULLIKEN SPHERICAL HARMONIC POPULATIONS
|
|
ATOM S P D F G H I TOTAL
|
|
1 C 3.03 2.67 0.16 0.00 0.00 0.00 0.00 5.85
|
|
2 C 3.07 2.80 0.12 0.00 0.00 0.00 0.00 5.98
|
|
3 C 3.09 2.78 0.12 0.00 0.00 0.00 0.00 5.99
|
|
4 N 3.38 3.69 0.06 0.00 0.00 0.00 0.00 7.13
|
|
5 N 3.52 3.66 0.07 0.00 0.00 0.00 0.00 7.24
|
|
6 H 0.93 0.03 0.00 0.00 0.00 0.00 0.00 0.96
|
|
7 H 0.83 0.06 0.00 0.00 0.00 0.00 0.00 0.89
|
|
8 H 0.93 0.04 0.00 0.00 0.00 0.00 0.00 0.97
|
|
9 H 0.95 0.03 0.00 0.00 0.00 0.00 0.00 0.98
|
|
|
|
-------------------------------
|
|
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 2.204 0.054 1 4 1.361 1.176 1 5 1.313 1.566
|
|
1 6 1.075 0.934 2 3 1.368 1.493 2 4 1.376 1.127
|
|
2 8 1.073 0.931 3 5 1.378 1.295 3 9 1.074 0.944
|
|
4 7 1.003 0.920
|
|
|
|
TOTAL BONDED FREE
|
|
ATOM VALENCE VALENCE VALENCE
|
|
1 C 4.085 3.736 0.349
|
|
2 C 3.970 3.614 0.355
|
|
3 C 4.124 3.769 0.355
|
|
4 N 3.670 3.308 0.363
|
|
5 N 3.340 2.947 0.394
|
|
6 H 1.011 0.949 0.063
|
|
7 H 1.016 0.957 0.059
|
|
8 H 1.007 0.943 0.063
|
|
9 H 1.014 0.950 0.064
|
|
|
|
---------------------
|
|
ELECTROSTATIC MOMENTS
|
|
---------------------
|
|
|
|
POINT 1 X Y Z (BOHR) CHARGE
|
|
-0.000000 -0.000000 0.000000 0.00 (A.U.)
|
|
DX DY DZ /D/ (DEBYE)
|
|
-3.632983 0.728046 0.000000 3.705215
|
|
...... END OF PROPERTY EVALUATION ......
|
|
STEP CPU TIME = 0.01 TOTAL CPU TIME = 125.2 ( 2.1 MIN)
|
|
TOTAL WALL CLOCK TIME= 126.1 SECONDS, CPU UTILIZATION IS 99.28%
|
|
36927317 WORDS OF DYNAMIC MEMORY USED
|
|
EXECUTION OF GAMESS TERMINATED NORMALLY Mon Jul 26 16:36:48 2021
|
|
DDI: 263640 bytes (0.3 MB / 0 MWords) used by master data server.
|
|
|
|
----------------------------------------
|
|
CPU timing information for all processes
|
|
========================================
|
|
0: 117.925 + 7.289 = 125.214
|
|
----------------------------------------
|
|
ddikick.x: exited gracefully.
|
|
----- accounting info -----
|
|
Files used on the master node compute-1-6.local were:
|
|
-rw-rw-r-- 1 scemama scemama 491816 Jul 26 16:36 /state/partition1/1174835/imidazole.dat
|
|
-rw-rw-r-- 1 scemama scemama 1002 Jul 26 16:34 /state/partition1/1174835/imidazole.F05
|
|
-rw-rw-r-- 1 scemama scemama 64085696 Jul 26 16:34 /state/partition1/1174835/imidazole.F08
|
|
-rw-rw-r-- 1 scemama scemama 41792960 Jul 26 16:34 /state/partition1/1174835/imidazole.F09
|
|
-rw-rw-r-- 1 scemama scemama 2421280 Jul 26 16:36 /state/partition1/1174835/imidazole.F10
|
|
-rw-rw-r-- 1 scemama scemama 7642624 Jul 26 16:35 /state/partition1/1174835/imidazole.F70
|
|
-rw-rw-r-- 1 scemama scemama 70162560 Jul 26 16:35 /state/partition1/1174835/imidazole.F71
|
|
-rw-rw-r-- 1 scemama scemama 633028608 Jul 26 16:34 /state/partition1/1174835/imidazole.F72
|
|
-rw-rw-r-- 1 scemama scemama 52416 Jul 26 16:35 /state/partition1/1174835/imidazole.F73
|
|
-rw-rw-r-- 1 scemama scemama 98122752 Jul 26 16:35 /state/partition1/1174835/imidazole.F74
|
|
-rw-rw-r-- 1 scemama scemama 0 Jul 26 16:34 /state/partition1/1174835/imidazole.F75
|
|
-rw-rw-r-- 1 scemama scemama 6327360 Jul 26 16:35 /state/partition1/1174835/imidazole.F76
|
|
-rw-rw-r-- 1 scemama scemama 194088960 Jul 26 16:35 /state/partition1/1174835/imidazole.F77
|
|
-rw-rw-r-- 1 scemama scemama 0 Jul 26 16:35 /state/partition1/1174835/imidazole.F80
|
|
-rw-rw-r-- 1 scemama scemama 0 Jul 26 16:35 /state/partition1/1174835/imidazole.F81
|
|
-rw-rw-r-- 1 scemama scemama 7008768 Jul 26 16:35 /state/partition1/1174835/imidazole.F82
|
|
-rw-rw-r-- 1 scemama scemama 0 Jul 26 16:35 /state/partition1/1174835/imidazole.F83
|
|
-rw-rw-r-- 1 scemama scemama 0 Jul 26 16:35 /state/partition1/1174835/imidazole.F84
|
|
-rw-rw-r-- 1 scemama scemama 685464 Jul 26 16:35 /state/partition1/1174835/imidazole.F85
|
|
-rw-rw-r-- 1 scemama scemama 214990848 Jul 26 16:35 /state/partition1/1174835/imidazole.F86
|
|
-rw-rw-r-- 1 scemama scemama 0 Jul 26 16:35 /state/partition1/1174835/imidazole.F87
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-rw-rw-r-- 1 scemama scemama 0 Jul 26 16:35 /state/partition1/1174835/imidazole.F88
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-rw-rw-r-- 1 scemama scemama 7016256 Jul 26 16:35 /state/partition1/1174835/imidazole.F89
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-rw-rw-r-- 1 scemama scemama 35043840 Jul 26 16:35 /state/partition1/1174835/imidazole.F99
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