3040 lines
187 KiB
Plaintext
3040 lines
187 KiB
Plaintext
----- GAMESS execution script 'rungms' -----
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This job is running on host compute-1-3.local
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under operating system Linux at Mon Jul 26 16:12:23 CEST 2021
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SLURM has assigned the following compute nodes to this run:
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compute-1-3
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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/partition1/1174829
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GAMESS supplementary output files will be written to /state/partition1/1174829
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Copying input file tetrazine.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 tetrazine
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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 16:12:24 2021
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ECHO OF THE FIRST FEW INPUT CARDS -
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INPUT CARD> $CONTRL
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INPUT CARD> EXETYP=RUN COORD=UNIQUE UNITS=ANGS
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INPUT CARD> RUNTYP=ENERGY SCFTYP=RHF CITYP=NONE CCTYP=CR-CC(Q)
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INPUT CARD> MAXIT=100
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INPUT CARD> ISPHER=1
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INPUT CARD> MULT=1
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INPUT CARD> ICHARG=0
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INPUT CARD> MPLEVL=0
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INPUT CARD> MAXIT=200
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INPUT CARD> $END
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INPUT CARD>
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INPUT CARD> $SYSTEM
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INPUT CARD> MEMORY=40000000
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INPUT CARD> PARALL=.FALSE.
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INPUT CARD> $END
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INPUT CARD>
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INPUT CARD> $GUESS
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INPUT CARD> GUESS=HUCKEL
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INPUT CARD> $END
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INPUT CARD>
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INPUT CARD> $SCF
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INPUT CARD> SOSCF=.T.
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INPUT CARD> DIIS=.F.
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INPUT CARD> NOCONV=.F.
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INPUT CARD> SHIFT=.T.
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INPUT CARD> DAMP=.T.
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INPUT CARD> RSTRCT=.F.
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INPUT CARD> $END
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INPUT CARD>
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INPUT CARD> $BASIS
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INPUT CARD> GBASIS=CCD
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INPUT CARD> $END
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INPUT CARD>
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INPUT CARD> $DATA
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INPUT CARD>title
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INPUT CARD>C1 0
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INPUT CARD>C 6.0 0.00000000 0.00000000 1.26054332
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INPUT CARD>C 6.0 0.00000000 0.00000000 -1.26054332
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INPUT CARD>N 7.0 1.19421138 0.00000000 0.66133002
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INPUT CARD>N 7.0 -1.19421138 0.00000000 0.66133002
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INPUT CARD>N 7.0 1.19421138 0.00000000 -0.66133002
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INPUT CARD>N 7.0 -1.19421138 0.00000000 -0.66133002
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INPUT CARD>H 1.0 0.00000000 0.00000000 2.33817427
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INPUT CARD>H 1.0 0.00000000 0.00000000 -2.33817427
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INPUT CARD> $END
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40000000 WORDS OF MEMORY AVAILABLE
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BASIS OPTIONS
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-------------
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GBASIS=CCD IGAUSS= 0 POLAR=NONE
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NDFUNC= 0 NFFUNC= 0 DIFFSP= F
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NPFUNC= 0 DIFFS= F BASNAM=
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RUN TITLE
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---------
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title
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THE POINT GROUP OF THE MOLECULE IS C1
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THE ORDER OF THE PRINCIPAL AXIS IS 0
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ATOM ATOMIC COORDINATES (BOHR)
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CHARGE X Y Z
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C 6.0 0.0000000000 0.0000000000 2.3820814705
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C 6.0 0.0000000000 0.0000000000 -2.3820814705
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N 7.0 2.2567322796 0.0000000000 1.2497325253
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N 7.0 -2.2567322796 0.0000000000 1.2497325253
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N 7.0 2.2567322796 0.0000000000 -1.2497325253
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N 7.0 -2.2567322796 0.0000000000 -1.2497325253
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H 1.0 0.0000000000 0.0000000000 4.4185086818
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H 1.0 0.0000000000 0.0000000000 -4.4185086818
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INTERNUCLEAR DISTANCES (ANGS.)
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------------------------------
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1 C 2 C 3 N 4 N 5 N
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1 C 0.0000000 2.5210866 * 1.3361128 * 1.3361128 * 2.2626838 *
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2 C 2.5210866 * 0.0000000 2.2626838 * 2.2626838 * 1.3361128 *
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3 N 1.3361128 * 2.2626838 * 0.0000000 2.3884228 * 1.3226600 *
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4 N 1.3361128 * 2.2626838 * 2.3884228 * 0.0000000 2.7302002 *
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5 N 2.2626838 * 1.3361128 * 1.3226600 * 2.7302002 * 0.0000000
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6 N 2.2626838 * 1.3361128 * 2.7302002 * 1.3226600 * 2.3884228 *
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7 H 1.0776310 * 3.5987176 2.0586276 * 2.0586276 * 3.2284930
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8 H 3.5987176 1.0776310 * 3.2284930 3.2284930 2.0586276 *
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6 N 7 H 8 H
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1 C 2.2626838 * 1.0776310 * 3.5987176
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2 C 1.3361128 * 3.5987176 1.0776310 *
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3 N 2.7302002 * 2.0586276 * 3.2284930
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4 N 1.3226600 * 2.0586276 * 3.2284930
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5 N 2.3884228 * 3.2284930 2.0586276 *
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6 N 0.0000000 3.2284930 2.0586276 *
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7 H 3.2284930 0.0000000 4.6763485
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8 H 2.0586276 * 4.6763485 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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N
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13 S 45 9046.0000000 0.000699617413
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13 S 46 1357.0000000 0.005386054630
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13 S 47 309.3000000 0.027391021189
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13 S 48 87.7300000 0.103150591982
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13 S 49 28.5600000 0.278570663317
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13 S 50 10.2100000 0.448294849454
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13 S 51 3.8380000 0.278085928395
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13 S 52 0.7466000 0.015431561233
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14 S 53 9046.0000000 -0.000304990096
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14 S 54 1357.0000000 -0.002408026379
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14 S 55 309.3000000 -0.011944448725
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14 S 56 87.7300000 -0.048925992909
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14 S 57 28.5600000 -0.134472724725
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14 S 58 10.2100000 -0.315112577700
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14 S 59 3.8380000 -0.242857832550
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14 S 60 0.7466000 1.094382206854
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15 S 61 0.2248000 1.000000000000
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16 P 62 13.5500000 0.058905676772
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16 P 63 2.9170000 0.320461106714
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16 P 64 0.7973000 0.753042061792
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17 P 65 0.2185000 1.000000000000
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18 D 66 0.8170000 1.000000000000
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N
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19 S 67 9046.0000000 0.000699617413
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19 S 68 1357.0000000 0.005386054630
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19 S 69 309.3000000 0.027391021189
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19 S 70 87.7300000 0.103150591982
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19 S 71 28.5600000 0.278570663317
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19 S 72 10.2100000 0.448294849454
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19 S 73 3.8380000 0.278085928395
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19 S 74 0.7466000 0.015431561233
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20 S 75 9046.0000000 -0.000304990096
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20 S 76 1357.0000000 -0.002408026379
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20 S 77 309.3000000 -0.011944448725
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20 S 78 87.7300000 -0.048925992909
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20 S 79 28.5600000 -0.134472724725
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20 S 80 10.2100000 -0.315112577700
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20 S 81 3.8380000 -0.242857832550
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20 S 82 0.7466000 1.094382206854
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21 S 83 0.2248000 1.000000000000
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22 P 84 13.5500000 0.058905676772
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22 P 85 2.9170000 0.320461106714
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22 P 86 0.7973000 0.753042061792
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23 P 87 0.2185000 1.000000000000
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24 D 88 0.8170000 1.000000000000
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N
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25 S 89 9046.0000000 0.000699617413
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25 S 90 1357.0000000 0.005386054630
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25 S 91 309.3000000 0.027391021189
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25 S 92 87.7300000 0.103150591982
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25 S 93 28.5600000 0.278570663317
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25 S 94 10.2100000 0.448294849454
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25 S 95 3.8380000 0.278085928395
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25 S 96 0.7466000 0.015431561233
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26 S 97 9046.0000000 -0.000304990096
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26 S 98 1357.0000000 -0.002408026379
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26 S 99 309.3000000 -0.011944448725
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26 S 100 87.7300000 -0.048925992909
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26 S 101 28.5600000 -0.134472724725
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26 S 102 10.2100000 -0.315112577700
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26 S 103 3.8380000 -0.242857832550
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26 S 104 0.7466000 1.094382206854
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27 S 105 0.2248000 1.000000000000
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28 P 106 13.5500000 0.058905676772
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28 P 107 2.9170000 0.320461106714
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28 P 108 0.7973000 0.753042061792
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29 P 109 0.2185000 1.000000000000
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30 D 110 0.8170000 1.000000000000
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N
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31 S 111 9046.0000000 0.000699617413
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31 S 112 1357.0000000 0.005386054630
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31 S 113 309.3000000 0.027391021189
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31 S 114 87.7300000 0.103150591982
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31 S 115 28.5600000 0.278570663317
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31 S 116 10.2100000 0.448294849454
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31 S 117 3.8380000 0.278085928395
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31 S 118 0.7466000 0.015431561233
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32 S 119 9046.0000000 -0.000304990096
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32 S 120 1357.0000000 -0.002408026379
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32 S 121 309.3000000 -0.011944448725
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32 S 122 87.7300000 -0.048925992909
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32 S 123 28.5600000 -0.134472724725
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32 S 124 10.2100000 -0.315112577700
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32 S 125 3.8380000 -0.242857832550
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32 S 126 0.7466000 1.094382206854
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33 S 127 0.2248000 1.000000000000
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34 P 128 13.5500000 0.058905676772
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34 P 129 2.9170000 0.320461106714
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34 P 130 0.7973000 0.753042061792
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35 P 131 0.2185000 1.000000000000
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36 D 132 0.8170000 1.000000000000
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H
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37 S 133 13.0100000 0.033498726390
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37 S 134 1.9620000 0.234800801174
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37 S 135 0.4446000 0.813682957883
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38 S 136 0.1220000 1.000000000000
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39 P 137 0.7270000 1.000000000000
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H
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40 S 138 13.0100000 0.033498726390
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40 S 139 1.9620000 0.234800801174
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40 S 140 0.4446000 0.813682957883
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41 S 141 0.1220000 1.000000000000
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42 P 142 0.7270000 1.000000000000
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TOTAL NUMBER OF BASIS SET SHELLS = 42
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NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 100
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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 = 42
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CHARGE OF MOLECULE = 0
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SPIN MULTIPLICITY = 1
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NUMBER OF OCCUPIED ORBITALS (ALPHA) = 21
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NUMBER OF OCCUPIED ORBITALS (BETA ) = 21
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TOTAL NUMBER OF ATOMS = 8
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THE NUCLEAR REPULSION ENERGY IS 212.8576898970
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|
|
|
$CONTRL OPTIONS
|
|
---------------
|
|
SCFTYP=RHF RUNTYP=ENERGY EXETYP=RUN
|
|
MPLEVL= 0 CITYP =NONE CCTYP =CR-CC(Q) VBTYP =NONE
|
|
DFTTYP=NONE TDDFT =NONE
|
|
MULT = 1 ICHARG= 0 NZVAR = 0 COORD =UNIQUE
|
|
PP =NONE RELWFN=NONE LOCAL =NONE NUMGRD= F
|
|
ISPHER= 1 NOSYM = 0 MAXIT = 200 UNITS =ANGS
|
|
PLTORB= F MOLPLT= F AIMPAC= F FRIEND=
|
|
NPRINT= 7 IREST = 0 GEOM =INPUT
|
|
NORMF = 0 NORMP = 0 ITOL = 20 ICUT = 9
|
|
INTTYP=BEST GRDTYP=BEST QMTTOL= 1.0E-06
|
|
|
|
$SYSTEM OPTIONS
|
|
---------------
|
|
REPLICATED MEMORY= 40000000 WORDS (ON EVERY NODE).
|
|
DISTRIBUTED MEMDDI= 0 MILLION WORDS IN AGGREGATE,
|
|
MEMDDI DISTRIBUTED OVER 1 PROCESSORS IS 0 WORDS/PROCESSOR.
|
|
TOTAL MEMORY REQUESTED ON EACH PROCESSOR= 40000000 WORDS.
|
|
TIMLIM= 525600.00 MINUTES, OR 365.0 DAYS.
|
|
PARALL= F BALTYP= DLB KDIAG= 0 COREFL= F
|
|
MXSEQ2= 300 MXSEQ3= 150 mem10= 0
|
|
|
|
----------------
|
|
PROPERTIES INPUT
|
|
----------------
|
|
|
|
MOMENTS FIELD POTENTIAL DENSITY
|
|
IEMOM = 1 IEFLD = 0 IEPOT = 0 IEDEN = 0
|
|
WHERE =COMASS WHERE =NUCLEI WHERE =NUCLEI WHERE =NUCLEI
|
|
OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH
|
|
IEMINT= 0 IEFINT= 0 IEDINT= 0
|
|
MORB = 0
|
|
EXTRAPOLATION IN EFFECT
|
|
DAMPING IN EFFECT
|
|
LEVEL SHIFTING IN EFFECT
|
|
SOSCF IN EFFECT
|
|
ORBITAL PRINTING OPTION: NPREO= 1 100 2 1
|
|
|
|
-------------------------------
|
|
INTEGRAL TRANSFORMATION OPTIONS
|
|
-------------------------------
|
|
NWORD = 0
|
|
CUTOFF = 1.0E-09 MPTRAN = 0
|
|
DIRTRF = F AOINTS =DUP
|
|
|
|
----------------------
|
|
INTEGRAL INPUT OPTIONS
|
|
----------------------
|
|
NOPK = 1 NORDER= 0 SCHWRZ= T
|
|
|
|
------------------------------------------
|
|
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 94
|
|
|
|
DIMENSIONS OF THE SYMMETRY SUBSPACES ARE
|
|
A = 94
|
|
|
|
..... DONE SETTING UP THE RUN .....
|
|
STEP CPU TIME = 0.02 TOTAL CPU TIME = 0.0 ( 0.0 MIN)
|
|
TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 28.57%
|
|
|
|
********************
|
|
1 ELECTRON INTEGRALS
|
|
********************
|
|
...... END OF ONE-ELECTRON INTEGRALS ......
|
|
STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN)
|
|
TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 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 82984 WORDS.
|
|
|
|
STATISTICS FOR GENERATION OF SYMMETRY ORBITAL -Q- MATRIX
|
|
NUMBER OF CARTESIAN ATOMIC ORBITALS= 100
|
|
NUMBER OF SPHERICAL CONTAMINANTS DROPPED= 6
|
|
NUMBER OF LINEARLY DEPENDENT MOS DROPPED= 0
|
|
TOTAL NUMBER OF MOS IN VARIATION SPACE= 94
|
|
|
|
SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BOTH SET(S).
|
|
21 ORBITALS ARE OCCUPIED ( 6 CORE ORBITALS).
|
|
7=A 8=A 9=A 10=A 11=A 12=A 13=A
|
|
14=A 15=A 16=A 17=A 18=A 19=A 20=A
|
|
21=A 22=A 23=A 24=A 25=A 26=A 27=A
|
|
28=A 29=A 30=A 31=A
|
|
...... END OF INITIAL ORBITAL SELECTION ......
|
|
STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.0 ( 0.0 MIN)
|
|
TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 30.00%
|
|
|
|
----------------------
|
|
AO INTEGRAL TECHNOLOGY
|
|
----------------------
|
|
S,P,L SHELL ROTATED AXIS INTEGRALS, REPROGRAMMED BY
|
|
KAZUYA ISHIMURA (IMS) AND JOSE SIERRA (SYNSTAR).
|
|
S,P,D,L SHELL ROTATED AXIS INTEGRALS PROGRAMMED BY
|
|
KAZUYA ISHIMURA (INSTITUTE FOR MOLECULAR SCIENCE).
|
|
S,P,D,F,G SHELL TO TOTAL QUARTET ANGULAR MOMENTUM SUM 5,
|
|
ERIC PROGRAM BY GRAHAM FLETCHER (ELORET AND NASA ADVANCED
|
|
SUPERCOMPUTING DIVISION, AMES RESEARCH CENTER).
|
|
S,P,D,F,G,L SHELL GENERAL RYS QUADRATURE PROGRAMMED BY
|
|
MICHEL DUPUIS (PACIFIC NORTHWEST NATIONAL LABORATORY).
|
|
|
|
--------------------
|
|
2 ELECTRON INTEGRALS
|
|
--------------------
|
|
|
|
THE -PK- OPTION IS OFF, THE INTEGRALS ARE NOT IN SUPERMATRIX FORM.
|
|
STORING 15000 INTEGRALS/RECORD ON DISK, USING 12 BYTES/INTEGRAL.
|
|
TWO ELECTRON INTEGRAL EVALUATION REQUIRES 91299 WORDS OF MEMORY.
|
|
SCHWARZ INEQUALITY OVERHEAD: 5050 INTEGRALS, T= 0.01
|
|
II,JST,KST,LST = 1 1 1 1 NREC = 1 INTLOC = 1
|
|
II,JST,KST,LST = 2 1 1 1 NREC = 1 INTLOC = 2
|
|
II,JST,KST,LST = 3 1 1 1 NREC = 1 INTLOC = 7
|
|
II,JST,KST,LST = 4 1 1 1 NREC = 1 INTLOC = 22
|
|
II,JST,KST,LST = 5 1 1 1 NREC = 1 INTLOC = 67
|
|
II,JST,KST,LST = 6 1 1 1 NREC = 1 INTLOC = 214
|
|
II,JST,KST,LST = 7 1 1 1 NREC = 1 INTLOC = 1189
|
|
II,JST,KST,LST = 8 1 1 1 NREC = 1 INTLOC = 1851
|
|
II,JST,KST,LST = 9 1 1 1 NREC = 1 INTLOC = 2692
|
|
II,JST,KST,LST = 10 1 1 1 NREC = 1 INTLOC = 3736
|
|
II,JST,KST,LST = 11 1 1 1 NREC = 1 INTLOC = 7104
|
|
II,JST,KST,LST = 12 1 1 1 NREC = 1 INTLOC =12101
|
|
II,JST,KST,LST = 13 1 1 1 NREC = 2 INTLOC =13644
|
|
II,JST,KST,LST = 14 1 1 1 NREC = 3 INTLOC = 6929
|
|
II,JST,KST,LST = 15 1 1 1 NREC = 4 INTLOC = 1216
|
|
II,JST,KST,LST = 16 1 1 1 NREC = 4 INTLOC =11513
|
|
II,JST,KST,LST = 17 1 1 1 NREC = 7 INTLOC = 285
|
|
II,JST,KST,LST = 18 1 1 1 NREC = 9 INTLOC =13147
|
|
II,JST,KST,LST = 19 1 1 1 NREC = 17 INTLOC =11363
|
|
II,JST,KST,LST = 20 1 1 1 NREC = 19 INTLOC = 6902
|
|
II,JST,KST,LST = 21 1 1 1 NREC = 21 INTLOC = 5189
|
|
II,JST,KST,LST = 22 1 1 1 NREC = 23 INTLOC = 5657
|
|
II,JST,KST,LST = 23 1 1 1 NREC = 29 INTLOC = 9462
|
|
II,JST,KST,LST = 24 1 1 1 NREC = 37 INTLOC = 825
|
|
II,JST,KST,LST = 25 1 1 1 NREC = 55 INTLOC = 9090
|
|
II,JST,KST,LST = 26 1 1 1 NREC = 59 INTLOC = 8060
|
|
II,JST,KST,LST = 27 1 1 1 NREC = 63 INTLOC =13210
|
|
II,JST,KST,LST = 28 1 1 1 NREC = 68 INTLOC = 7589
|
|
II,JST,KST,LST = 29 1 1 1 NREC = 82 INTLOC = 6547
|
|
II,JST,KST,LST = 30 1 1 1 NREC = 98 INTLOC = 6711
|
|
II,JST,KST,LST = 31 1 1 1 NREC = 136 INTLOC = 9182
|
|
II,JST,KST,LST = 32 1 1 1 NREC = 144 INTLOC = 1242
|
|
II,JST,KST,LST = 33 1 1 1 NREC = 152 INTLOC = 5225
|
|
II,JST,KST,LST = 34 1 1 1 NREC = 161 INTLOC = 1218
|
|
II,JST,KST,LST = 35 1 1 1 NREC = 186 INTLOC =12600
|
|
II,JST,KST,LST = 36 1 1 1 NREC = 215 INTLOC =12745
|
|
II,JST,KST,LST = 37 1 1 1 NREC = 282 INTLOC = 6915
|
|
II,JST,KST,LST = 38 1 1 1 NREC = 295 INTLOC = 8524
|
|
II,JST,KST,LST = 39 1 1 1 NREC = 309 INTLOC = 9944
|
|
II,JST,KST,LST = 40 1 1 1 NREC = 347 INTLOC = 363
|
|
II,JST,KST,LST = 41 1 1 1 NREC = 361 INTLOC = 9465
|
|
II,JST,KST,LST = 42 1 1 1 NREC = 378 INTLOC = 43
|
|
SCHWARZ INEQUALITY TEST SKIPPED 9892 INTEGRAL BLOCKS.
|
|
TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 6270027
|
|
419 INTEGRAL RECORDS WERE STORED ON DISK FILE 8.
|
|
...... END OF TWO-ELECTRON INTEGRALS .....
|
|
STEP CPU TIME = 1.76 TOTAL CPU TIME = 1.8 ( 0.0 MIN)
|
|
TOTAL WALL CLOCK TIME= 1.9 SECONDS, CPU UTILIZATION IS 95.72%
|
|
|
|
--------------------------
|
|
RHF SCF CALCULATION
|
|
--------------------------
|
|
|
|
NUCLEAR ENERGY = 212.8576898970
|
|
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 1533 ORBITAL ROTATIONS, SOGTOL= 0.250
|
|
MEMORY REQUIRED FOR RHF ITERS= 107532 WORDS.
|
|
|
|
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING
|
|
1 0 0 -293.6800694852 -293.6800694852 0.159634232 0.000000000 0.000000000 1.000000000
|
|
---------------START SECOND ORDER SCF---------------
|
|
2 1 0 -294.5429454458 -0.8628759606 0.101419997 0.067635214 0.000000000 0.000000000
|
|
3 2 0 -294.6040871022 -0.0611416563 0.030828460 0.029784868 0.000000000 0.000000000
|
|
4 3 0 -294.6152571606 -0.0111700584 0.005866631 0.005291061 0.000000000 0.000000000
|
|
5 4 0 -294.6156869417 -0.0004297811 0.001828647 0.001869257 0.000000000 0.000000000
|
|
6 5 0 -294.6157403166 -0.0000533749 0.000438938 0.000386944 0.000000000 0.000000000
|
|
7 6 0 -294.6157429130 -0.0000025964 0.000156183 0.000075575 0.000000000 0.000000000
|
|
8 7 0 -294.6157430852 -0.0000001722 0.000043443 0.000018248 0.000000000 0.000000000
|
|
9 8 0 -294.6157430943 -0.0000000092 0.000011104 0.000003999 0.000000000 0.000000000
|
|
10 9 0 -294.6157430948 -0.0000000005 0.000002028 0.000001319 0.000000000 0.000000000
|
|
11 10 0 -294.6157430948 -0.0000000000 0.000000399 0.000000245 0.000000000 0.000000000
|
|
12 11 0 -294.6157430948 -0.0000000000 0.000000112 0.000000062 0.000000000 0.000000000
|
|
|
|
RHF HAS CONVERGED, NOW COMPUTING EXACT TOTAL FOCK MATRIX
|
|
FOR USE DURING THE COUPLED CLUSTER CALCULATION THAT FOLLOWS.
|
|
|
|
-----------------
|
|
DENSITY CONVERGED
|
|
-----------------
|
|
TIME TO FORM FOCK OPERATORS= 1.0 SECONDS ( 0.1 SEC/ITER)
|
|
TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER)
|
|
|
|
FINAL RHF ENERGY IS -294.6157430948 AFTER 12 ITERATIONS
|
|
|
|
------------
|
|
EIGENVECTORS
|
|
------------
|
|
|
|
1 2 3 4 5
|
|
-15.6632 -15.6632 -15.6624 -15.6624 -11.3436
|
|
A A A A A
|
|
1 C 1 S 0.000000 0.000017 0.000000 0.000249 0.708461
|
|
2 C 1 S 0.000000 -0.000102 0.000000 0.000293 0.002867
|
|
3 C 1 S 0.000000 0.003461 0.000000 0.003230 -0.000683
|
|
4 C 1 X -0.000089 0.000000 0.000050 0.000000 0.000000
|
|
5 C 1 Y 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
6 C 1 Z 0.000000 0.000133 0.000000 -0.000116 -0.000473
|
|
7 C 1 X 0.001564 0.000000 0.001488 0.000000 0.000000
|
|
8 C 1 Y 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
9 C 1 Z 0.000000 -0.002436 0.000000 -0.002062 -0.001527
|
|
10 C 1 XX 0.000000 -0.000400 0.000000 -0.000411 0.000561
|
|
11 C 1 YY 0.000000 -0.000025 0.000000 0.000313 -0.000673
|
|
12 C 1 ZZ 0.000000 0.000425 0.000000 0.000098 0.000112
|
|
13 C 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
14 C 1 XZ 0.000443 0.000000 0.000459 0.000000 0.000000
|
|
15 C 1 YZ 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
16 C 2 S 0.000000 0.000017 0.000000 -0.000249 -0.708461
|
|
17 C 2 S 0.000000 -0.000102 0.000000 -0.000293 -0.002867
|
|
18 C 2 S 0.000000 0.003461 0.000000 -0.003230 0.000683
|
|
19 C 2 X -0.000089 0.000000 -0.000050 0.000000 0.000000
|
|
20 C 2 Y 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
21 C 2 Z 0.000000 -0.000133 0.000000 -0.000116 -0.000473
|
|
22 C 2 X 0.001564 0.000000 -0.001488 0.000000 0.000000
|
|
23 C 2 Y 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
24 C 2 Z 0.000000 0.002436 0.000000 -0.002062 -0.001527
|
|
25 C 2 XX 0.000000 -0.000400 0.000000 0.000411 -0.000561
|
|
26 C 2 YY 0.000000 -0.000025 0.000000 -0.000313 0.000673
|
|
27 C 2 ZZ 0.000000 0.000425 0.000000 -0.000098 -0.000112
|
|
28 C 2 XY 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
29 C 2 XZ -0.000443 0.000000 0.000459 0.000000 0.000000
|
|
30 C 2 YZ 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
31 N 3 S 0.500785 0.500866 0.500760 0.500895 0.000090
|
|
32 N 3 S 0.001285 0.001407 0.001167 0.001401 0.000522
|
|
33 N 3 S -0.003104 -0.003899 -0.003628 -0.005758 -0.002869
|
|
34 N 3 X -0.001108 -0.000979 -0.001067 -0.000990 -0.000072
|
|
35 N 3 Y 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
36 N 3 Z -0.000603 -0.000689 -0.000596 -0.000629 0.000070
|
|
37 N 3 X 0.000925 0.001528 0.001312 0.001733 0.001623
|
|
38 N 3 Y 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
39 N 3 Z -0.000082 0.000544 -0.000133 0.001327 0.000391
|
|
40 N 3 XX 0.000222 0.000076 0.000002 -0.000058 -0.000118
|
|
41 N 3 YY 0.000003 -0.000010 -0.000325 -0.000307 0.000334
|
|
42 N 3 ZZ -0.000225 -0.000066 0.000323 0.000365 -0.000216
|
|
43 N 3 XY 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
44 N 3 XZ 0.000011 -0.000080 -0.000037 -0.000100 0.000065
|
|
45 N 3 YZ 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
46 N 4 S -0.500785 0.500866 -0.500760 0.500895 0.000090
|
|
47 N 4 S -0.001285 0.001407 -0.001167 0.001401 0.000522
|
|
48 N 4 S 0.003104 -0.003899 0.003628 -0.005758 -0.002869
|
|
49 N 4 X -0.001108 0.000979 -0.001067 0.000990 0.000072
|
|
50 N 4 Y 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
51 N 4 Z 0.000603 -0.000689 0.000596 -0.000629 0.000070
|
|
52 N 4 X 0.000925 -0.001528 0.001312 -0.001733 -0.001623
|
|
53 N 4 Y 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
54 N 4 Z 0.000082 0.000544 0.000133 0.001327 0.000391
|
|
55 N 4 XX -0.000222 0.000076 -0.000002 -0.000058 -0.000118
|
|
56 N 4 YY -0.000003 -0.000010 0.000325 -0.000307 0.000334
|
|
57 N 4 ZZ 0.000225 -0.000066 -0.000323 0.000365 -0.000216
|
|
58 N 4 XY 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
59 N 4 XZ 0.000011 0.000080 -0.000037 0.000100 -0.000065
|
|
60 N 4 YZ 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
61 N 5 S 0.500785 0.500866 -0.500760 -0.500895 -0.000090
|
|
62 N 5 S 0.001285 0.001407 -0.001167 -0.001401 -0.000522
|
|
63 N 5 S -0.003104 -0.003899 0.003628 0.005758 0.002869
|
|
64 N 5 X -0.001108 -0.000979 0.001067 0.000990 0.000072
|
|
65 N 5 Y 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
66 N 5 Z 0.000603 0.000689 -0.000596 -0.000629 0.000070
|
|
67 N 5 X 0.000925 0.001528 -0.001312 -0.001733 -0.001623
|
|
68 N 5 Y 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
69 N 5 Z 0.000082 -0.000544 -0.000133 0.001327 0.000391
|
|
70 N 5 XX 0.000222 0.000076 -0.000002 0.000058 0.000118
|
|
71 N 5 YY 0.000003 -0.000010 0.000325 0.000307 -0.000334
|
|
72 N 5 ZZ -0.000225 -0.000066 -0.000323 -0.000365 0.000216
|
|
73 N 5 XY 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
74 N 5 XZ -0.000011 0.000080 -0.000037 -0.000100 0.000065
|
|
75 N 5 YZ 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
76 N 6 S -0.500785 0.500866 0.500760 -0.500895 -0.000090
|
|
77 N 6 S -0.001285 0.001407 0.001167 -0.001401 -0.000522
|
|
78 N 6 S 0.003104 -0.003899 -0.003628 0.005758 0.002869
|
|
79 N 6 X -0.001108 0.000979 0.001067 -0.000990 -0.000072
|
|
80 N 6 Y 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
81 N 6 Z -0.000603 0.000689 0.000596 -0.000629 0.000070
|
|
82 N 6 X 0.000925 -0.001528 -0.001312 0.001733 0.001623
|
|
83 N 6 Y 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
84 N 6 Z -0.000082 -0.000544 0.000133 0.001327 0.000391
|
|
85 N 6 XX -0.000222 0.000076 0.000002 0.000058 0.000118
|
|
86 N 6 YY -0.000003 -0.000010 -0.000325 0.000307 -0.000334
|
|
87 N 6 ZZ 0.000225 -0.000066 0.000323 -0.000365 0.000216
|
|
88 N 6 XY 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
89 N 6 XZ -0.000011 -0.000080 -0.000037 0.000100 -0.000065
|
|
90 N 6 YZ 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
91 H 7 S 0.000000 -0.000155 0.000000 0.000004 -0.000183
|
|
92 H 7 S 0.000000 0.000689 0.000000 0.000463 0.001135
|
|
93 H 7 X -0.000262 0.000000 -0.000213 0.000000 0.000000
|
|
94 H 7 Y 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
95 H 7 Z 0.000000 0.000172 0.000000 0.000058 0.000284
|
|
96 H 8 S 0.000000 -0.000155 0.000000 -0.000004 0.000183
|
|
97 H 8 S 0.000000 0.000689 0.000000 -0.000463 -0.001135
|
|
98 H 8 X -0.000262 0.000000 0.000213 0.000000 0.000000
|
|
99 H 8 Y 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
100 H 8 Z 0.000000 -0.000172 0.000000 0.000058 0.000284
|
|
|
|
6 7 8 9 10
|
|
-11.3436 -1.4433 -1.3388 -1.1929 -1.0265
|
|
A A A A A
|
|
1 C 1 S 0.708306 -0.008784 0.000000 0.013076 0.000000
|
|
2 C 1 S 0.002563 0.143021 0.000000 -0.240837 0.000000
|
|
3 C 1 S -0.002131 0.017799 0.000000 -0.110347 0.000000
|
|
4 C 1 X 0.000000 0.000000 -0.112504 0.000000 -0.238597
|
|
5 C 1 Y 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
6 C 1 Z -0.000318 -0.070199 0.000000 0.055416 0.000000
|
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7 C 1 X 0.000000 0.000000 0.000500 0.000000 -0.017605
|
|
8 C 1 Y 0.000000 0.000000 0.000000 0.000000 0.000000
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9 C 1 Z -0.001166 0.012765 0.000000 0.024852 0.000000
|
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10 C 1 XX 0.000460 0.010681 0.000000 -0.020142 0.000000
|
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11 C 1 YY -0.000680 -0.008847 0.000000 0.012712 0.000000
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12 C 1 ZZ 0.000220 -0.001834 0.000000 0.007429 0.000000
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13 C 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000
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14 C 1 XZ 0.000000 0.000000 0.025435 0.000000 0.027469
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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 0.708306 -0.008784 0.000000 -0.013076 0.000000
|
|
17 C 2 S 0.002563 0.143021 0.000000 0.240837 0.000000
|
|
18 C 2 S -0.002131 0.017799 0.000000 0.110347 0.000000
|
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19 C 2 X 0.000000 0.000000 -0.112504 0.000000 0.238597
|
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20 C 2 Y 0.000000 0.000000 0.000000 0.000000 0.000000
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21 C 2 Z 0.000318 0.070199 0.000000 0.055416 0.000000
|
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22 C 2 X 0.000000 0.000000 0.000500 0.000000 0.017605
|
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23 C 2 Y 0.000000 0.000000 0.000000 0.000000 0.000000
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24 C 2 Z 0.001166 -0.012765 0.000000 0.024852 0.000000
|
|
25 C 2 XX 0.000460 0.010681 0.000000 0.020142 0.000000
|
|
26 C 2 YY -0.000680 -0.008847 0.000000 -0.012712 0.000000
|
|
27 C 2 ZZ 0.000220 -0.001834 0.000000 -0.007429 0.000000
|
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28 C 2 XY 0.000000 0.000000 0.000000 0.000000 0.000000
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29 C 2 XZ 0.000000 0.000000 -0.025435 0.000000 0.027469
|
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30 C 2 YZ 0.000000 0.000000 0.000000 0.000000 0.000000
|
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31 N 3 S -0.000054 -0.007376 0.006613 0.003648 0.001465
|
|
32 N 3 S 0.000292 0.195880 -0.225361 -0.154477 -0.203065
|
|
33 N 3 S -0.000915 0.163617 -0.185947 -0.153631 -0.210892
|
|
34 N 3 X -0.000049 -0.060482 0.031364 0.081852 0.064884
|
|
35 N 3 Y 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
36 N 3 Z -0.000097 -0.062494 0.086843 -0.072404 -0.099421
|
|
37 N 3 X 0.000708 -0.032525 0.018289 0.036968 0.027495
|
|
38 N 3 Y 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
39 N 3 Z -0.000103 -0.016809 0.020273 -0.017963 -0.045761
|
|
40 N 3 XX -0.000174 0.002138 0.005762 -0.014316 -0.009251
|
|
41 N 3 YY 0.000205 -0.011407 0.010659 0.004131 0.002069
|
|
42 N 3 ZZ -0.000031 0.009269 -0.016421 0.010185 0.007182
|
|
43 N 3 XY 0.000000 0.000000 0.000000 0.000000 0.000000
|
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44 N 3 XZ 0.000143 0.001379 -0.001889 0.009329 0.010954
|
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45 N 3 YZ 0.000000 0.000000 0.000000 0.000000 0.000000
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|
46 N 4 S -0.000054 -0.007376 -0.006613 0.003648 -0.001465
|
|
47 N 4 S 0.000292 0.195880 0.225361 -0.154477 0.203065
|
|
48 N 4 S -0.000915 0.163617 0.185947 -0.153631 0.210892
|
|
49 N 4 X 0.000049 0.060482 0.031364 -0.081852 0.064884
|
|
50 N 4 Y 0.000000 0.000000 0.000000 0.000000 0.000000
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51 N 4 Z -0.000097 -0.062494 -0.086843 -0.072404 0.099421
|
|
52 N 4 X -0.000708 0.032525 0.018289 -0.036968 0.027495
|
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53 N 4 Y 0.000000 0.000000 0.000000 0.000000 0.000000
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54 N 4 Z -0.000103 -0.016809 -0.020273 -0.017963 0.045761
|
|
55 N 4 XX -0.000174 0.002138 -0.005762 -0.014316 0.009251
|
|
56 N 4 YY 0.000205 -0.011407 -0.010659 0.004131 -0.002069
|
|
57 N 4 ZZ -0.000031 0.009269 0.016421 0.010185 -0.007182
|
|
58 N 4 XY 0.000000 0.000000 0.000000 0.000000 0.000000
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59 N 4 XZ -0.000143 -0.001379 -0.001889 -0.009329 0.010954
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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 -0.000054 -0.007376 0.006613 -0.003648 -0.001465
|
|
62 N 5 S 0.000292 0.195880 -0.225361 0.154477 0.203065
|
|
63 N 5 S -0.000915 0.163617 -0.185947 0.153631 0.210892
|
|
64 N 5 X -0.000049 -0.060482 0.031364 -0.081852 -0.064884
|
|
65 N 5 Y 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
66 N 5 Z 0.000097 0.062494 -0.086843 -0.072404 -0.099421
|
|
67 N 5 X 0.000708 -0.032525 0.018289 -0.036968 -0.027495
|
|
68 N 5 Y 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
69 N 5 Z 0.000103 0.016809 -0.020273 -0.017963 -0.045761
|
|
70 N 5 XX -0.000174 0.002138 0.005762 0.014316 0.009251
|
|
71 N 5 YY 0.000205 -0.011407 0.010659 -0.004131 -0.002069
|
|
72 N 5 ZZ -0.000031 0.009269 -0.016421 -0.010185 -0.007182
|
|
73 N 5 XY 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
74 N 5 XZ -0.000143 -0.001379 0.001889 0.009329 0.010954
|
|
75 N 5 YZ 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
76 N 6 S -0.000054 -0.007376 -0.006613 -0.003648 0.001465
|
|
77 N 6 S 0.000292 0.195880 0.225361 0.154477 -0.203065
|
|
78 N 6 S -0.000915 0.163617 0.185947 0.153631 -0.210892
|
|
79 N 6 X 0.000049 0.060482 0.031364 0.081852 -0.064884
|
|
80 N 6 Y 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
81 N 6 Z 0.000097 0.062494 0.086843 -0.072404 0.099421
|
|
82 N 6 X -0.000708 0.032525 0.018289 0.036968 -0.027495
|
|
83 N 6 Y 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
84 N 6 Z 0.000103 0.016809 0.020273 -0.017963 0.045761
|
|
85 N 6 XX -0.000174 0.002138 -0.005762 0.014316 -0.009251
|
|
86 N 6 YY 0.000205 -0.011407 -0.010659 -0.004131 0.002069
|
|
87 N 6 ZZ -0.000031 0.009269 0.016421 -0.010185 0.007182
|
|
88 N 6 XY 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
89 N 6 XZ 0.000143 0.001379 0.001889 -0.009329 0.010954
|
|
90 N 6 YZ 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
91 H 7 S -0.000182 0.024157 0.000000 -0.078058 0.000000
|
|
92 H 7 S 0.001301 -0.005928 0.000000 -0.009987 0.000000
|
|
93 H 7 X 0.000000 0.000000 -0.005172 0.000000 -0.005202
|
|
94 H 7 Y 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
95 H 7 Z 0.000258 -0.006086 0.000000 0.012753 0.000000
|
|
96 H 8 S -0.000182 0.024157 0.000000 0.078058 0.000000
|
|
97 H 8 S 0.001301 -0.005928 0.000000 0.009987 0.000000
|
|
98 H 8 X 0.000000 0.000000 -0.005172 0.000000 0.005202
|
|
99 H 8 Y 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
100 H 8 Z -0.000258 0.006086 0.000000 0.012753 0.000000
|
|
|
|
11 12 13 14 15
|
|
-0.9601 -0.7898 -0.7503 -0.6989 -0.6452
|
|
A A A A A
|
|
1 C 1 S -0.003884 0.000000 -0.004169 -0.003778 0.000000
|
|
2 C 1 S 0.237612 0.000000 0.013010 0.093057 0.000000
|
|
3 C 1 S 0.169938 0.000000 0.043487 0.087939 0.000000
|
|
4 C 1 X 0.000000 0.273146 0.000000 0.000000 0.000000
|
|
5 C 1 Y 0.000000 0.000000 0.000000 0.000000 0.204346
|
|
6 C 1 Z 0.028361 0.000000 0.249249 0.298097 0.000000
|
|
7 C 1 X 0.000000 0.043876 0.000000 0.000000 0.000000
|
|
8 C 1 Y 0.000000 0.000000 0.000000 0.000000 0.113798
|
|
9 C 1 Z -0.014102 0.000000 0.073974 0.106042 0.000000
|
|
10 C 1 XX 0.013641 0.000000 0.000526 -0.020985 0.000000
|
|
11 C 1 YY -0.008504 0.000000 0.008188 0.004398 0.000000
|
|
12 C 1 ZZ -0.005137 0.000000 -0.008713 0.016587 0.000000
|
|
13 C 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
14 C 1 XZ 0.000000 -0.016782 0.000000 0.000000 0.000000
|
|
15 C 1 YZ 0.000000 0.000000 0.000000 0.000000 -0.022546
|
|
16 C 2 S -0.003884 0.000000 -0.004169 0.003778 0.000000
|
|
17 C 2 S 0.237612 0.000000 0.013010 -0.093057 0.000000
|
|
18 C 2 S 0.169938 0.000000 0.043487 -0.087939 0.000000
|
|
19 C 2 X 0.000000 0.273146 0.000000 0.000000 0.000000
|
|
20 C 2 Y 0.000000 0.000000 0.000000 0.000000 0.204346
|
|
21 C 2 Z -0.028361 0.000000 -0.249249 0.298097 0.000000
|
|
22 C 2 X 0.000000 0.043876 0.000000 0.000000 0.000000
|
|
23 C 2 Y 0.000000 0.000000 0.000000 0.000000 0.113798
|
|
24 C 2 Z 0.014102 0.000000 -0.073974 0.106042 0.000000
|
|
25 C 2 XX 0.013641 0.000000 0.000526 0.020985 0.000000
|
|
26 C 2 YY -0.008504 0.000000 0.008188 -0.004398 0.000000
|
|
27 C 2 ZZ -0.005137 0.000000 -0.008713 -0.016587 0.000000
|
|
28 C 2 XY 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
29 C 2 XZ 0.000000 0.016782 0.000000 0.000000 0.000000
|
|
30 C 2 YZ 0.000000 0.000000 0.000000 0.000000 0.022546
|
|
31 N 3 S -0.000486 -0.002502 0.001556 -0.001527 0.000000
|
|
32 N 3 S -0.076731 -0.001282 0.065193 -0.100718 0.000000
|
|
33 N 3 S -0.091659 0.014822 0.096298 -0.132044 0.000000
|
|
34 N 3 X -0.115959 -0.152585 0.188278 0.035812 0.000000
|
|
35 N 3 Y 0.000000 0.000000 0.000000 0.000000 0.230889
|
|
36 N 3 Z 0.177858 0.235271 0.037809 -0.020713 0.000000
|
|
37 N 3 X -0.034204 -0.062021 0.099694 0.005544 0.000000
|
|
38 N 3 Y 0.000000 0.000000 0.000000 0.000000 0.146818
|
|
39 N 3 Z 0.062865 0.098703 0.029474 -0.002019 0.000000
|
|
40 N 3 XX 0.017057 0.016956 -0.014711 -0.009423 0.000000
|
|
41 N 3 YY 0.002160 0.001091 0.006025 -0.002122 0.000000
|
|
42 N 3 ZZ -0.019217 -0.018047 0.008686 0.011545 0.000000
|
|
43 N 3 XY 0.000000 0.000000 0.000000 0.000000 -0.019037
|
|
44 N 3 XZ -0.005749 -0.007062 -0.014632 -0.002739 0.000000
|
|
45 N 3 YZ 0.000000 0.000000 0.000000 0.000000 -0.014096
|
|
46 N 4 S -0.000486 0.002502 0.001556 -0.001527 0.000000
|
|
47 N 4 S -0.076731 0.001282 0.065193 -0.100718 0.000000
|
|
48 N 4 S -0.091659 -0.014822 0.096298 -0.132044 0.000000
|
|
49 N 4 X 0.115959 -0.152585 -0.188278 -0.035812 0.000000
|
|
50 N 4 Y 0.000000 0.000000 0.000000 0.000000 0.230889
|
|
51 N 4 Z 0.177858 -0.235271 0.037809 -0.020713 0.000000
|
|
52 N 4 X 0.034204 -0.062021 -0.099694 -0.005544 0.000000
|
|
53 N 4 Y 0.000000 0.000000 0.000000 0.000000 0.146818
|
|
54 N 4 Z 0.062865 -0.098703 0.029474 -0.002019 0.000000
|
|
55 N 4 XX 0.017057 -0.016956 -0.014711 -0.009423 0.000000
|
|
56 N 4 YY 0.002160 -0.001091 0.006025 -0.002122 0.000000
|
|
57 N 4 ZZ -0.019217 0.018047 0.008686 0.011545 0.000000
|
|
58 N 4 XY 0.000000 0.000000 0.000000 0.000000 0.019037
|
|
59 N 4 XZ 0.005749 -0.007062 0.014632 0.002739 0.000000
|
|
60 N 4 YZ 0.000000 0.000000 0.000000 0.000000 -0.014096
|
|
61 N 5 S -0.000486 -0.002502 0.001556 0.001527 0.000000
|
|
62 N 5 S -0.076731 -0.001282 0.065193 0.100718 0.000000
|
|
63 N 5 S -0.091659 0.014822 0.096298 0.132044 0.000000
|
|
64 N 5 X -0.115959 -0.152585 0.188278 -0.035812 0.000000
|
|
65 N 5 Y 0.000000 0.000000 0.000000 0.000000 0.230889
|
|
66 N 5 Z -0.177858 -0.235271 -0.037809 -0.020713 0.000000
|
|
67 N 5 X -0.034204 -0.062021 0.099694 -0.005544 0.000000
|
|
68 N 5 Y 0.000000 0.000000 0.000000 0.000000 0.146818
|
|
69 N 5 Z -0.062865 -0.098703 -0.029474 -0.002019 0.000000
|
|
70 N 5 XX 0.017057 0.016956 -0.014711 0.009423 0.000000
|
|
71 N 5 YY 0.002160 0.001091 0.006025 0.002122 0.000000
|
|
72 N 5 ZZ -0.019217 -0.018047 0.008686 -0.011545 0.000000
|
|
73 N 5 XY 0.000000 0.000000 0.000000 0.000000 -0.019037
|
|
74 N 5 XZ 0.005749 0.007062 0.014632 -0.002739 0.000000
|
|
75 N 5 YZ 0.000000 0.000000 0.000000 0.000000 0.014096
|
|
76 N 6 S -0.000486 0.002502 0.001556 0.001527 0.000000
|
|
77 N 6 S -0.076731 0.001282 0.065193 0.100718 0.000000
|
|
78 N 6 S -0.091659 -0.014822 0.096298 0.132044 0.000000
|
|
79 N 6 X 0.115959 -0.152585 -0.188278 0.035812 0.000000
|
|
80 N 6 Y 0.000000 0.000000 0.000000 0.000000 0.230889
|
|
81 N 6 Z -0.177858 0.235271 -0.037809 -0.020713 0.000000
|
|
82 N 6 X 0.034204 -0.062021 -0.099694 0.005544 0.000000
|
|
83 N 6 Y 0.000000 0.000000 0.000000 0.000000 0.146818
|
|
84 N 6 Z -0.062865 0.098703 -0.029474 -0.002019 0.000000
|
|
85 N 6 XX 0.017057 -0.016956 -0.014711 0.009423 0.000000
|
|
86 N 6 YY 0.002160 -0.001091 0.006025 0.002122 0.000000
|
|
87 N 6 ZZ -0.019217 0.018047 0.008686 -0.011545 0.000000
|
|
88 N 6 XY 0.000000 0.000000 0.000000 0.000000 0.019037
|
|
89 N 6 XZ -0.005749 0.007062 -0.014632 0.002739 0.000000
|
|
90 N 6 YZ 0.000000 0.000000 0.000000 0.000000 0.014096
|
|
91 H 7 S 0.135827 0.000000 0.189094 0.293896 0.000000
|
|
92 H 7 S 0.015260 0.000000 0.041365 0.068297 0.000000
|
|
93 H 7 X 0.000000 0.003512 0.000000 0.000000 0.000000
|
|
94 H 7 Y 0.000000 0.000000 0.000000 0.000000 0.006507
|
|
95 H 7 Z -0.016006 0.000000 -0.018619 -0.023742 0.000000
|
|
96 H 8 S 0.135827 0.000000 0.189094 -0.293896 0.000000
|
|
97 H 8 S 0.015260 0.000000 0.041365 -0.068297 0.000000
|
|
98 H 8 X 0.000000 0.003512 0.000000 0.000000 0.000000
|
|
99 H 8 Y 0.000000 0.000000 0.000000 0.000000 0.006507
|
|
100 H 8 Z 0.016006 0.000000 0.018619 -0.023742 0.000000
|
|
|
|
16 17 18 19 20
|
|
-0.5629 -0.5318 -0.5247 -0.4947 -0.4331
|
|
A A A A A
|
|
1 C 1 S 0.000000 0.008837 -0.000086 0.000000 0.000000
|
|
2 C 1 S 0.000000 0.151667 0.035952 0.000000 0.000000
|
|
3 C 1 S 0.000000 0.098272 0.003836 0.000000 0.000000
|
|
4 C 1 X -0.046291 0.000000 0.000000 0.000000 0.000000
|
|
5 C 1 Y 0.000000 0.000000 0.000000 0.000000 0.327868
|
|
6 C 1 Z 0.000000 -0.140698 0.170350 0.000000 0.000000
|
|
7 C 1 X 0.049577 0.000000 0.000000 0.000000 0.000000
|
|
8 C 1 Y 0.000000 0.000000 0.000000 0.000000 0.242488
|
|
9 C 1 Z 0.000000 -0.028023 0.109637 0.000000 0.000000
|
|
10 C 1 XX 0.000000 -0.012982 -0.042101 0.000000 0.000000
|
|
11 C 1 YY 0.000000 -0.000606 0.003101 0.000000 0.000000
|
|
12 C 1 ZZ 0.000000 0.013588 0.039000 0.000000 0.000000
|
|
13 C 1 XY 0.000000 0.000000 0.000000 -0.033442 0.000000
|
|
14 C 1 XZ 0.026267 0.000000 0.000000 0.000000 0.000000
|
|
15 C 1 YZ 0.000000 0.000000 0.000000 0.000000 -0.019950
|
|
16 C 2 S 0.000000 -0.008837 -0.000086 0.000000 0.000000
|
|
17 C 2 S 0.000000 -0.151667 0.035952 0.000000 0.000000
|
|
18 C 2 S 0.000000 -0.098272 0.003836 0.000000 0.000000
|
|
19 C 2 X -0.046291 0.000000 0.000000 0.000000 0.000000
|
|
20 C 2 Y 0.000000 0.000000 0.000000 0.000000 -0.327868
|
|
21 C 2 Z 0.000000 -0.140698 -0.170350 0.000000 0.000000
|
|
22 C 2 X 0.049577 0.000000 0.000000 0.000000 0.000000
|
|
23 C 2 Y 0.000000 0.000000 0.000000 0.000000 -0.242488
|
|
24 C 2 Z 0.000000 -0.028023 -0.109637 0.000000 0.000000
|
|
25 C 2 XX 0.000000 0.012982 -0.042101 0.000000 0.000000
|
|
26 C 2 YY 0.000000 0.000606 0.003101 0.000000 0.000000
|
|
27 C 2 ZZ 0.000000 -0.013588 0.039000 0.000000 0.000000
|
|
28 C 2 XY 0.000000 0.000000 0.000000 -0.033442 0.000000
|
|
29 C 2 XZ -0.026267 0.000000 0.000000 0.000000 0.000000
|
|
30 C 2 YZ 0.000000 0.000000 0.000000 0.000000 -0.019950
|
|
31 N 3 S 0.002471 -0.003239 0.000684 0.000000 0.000000
|
|
32 N 3 S 0.055300 -0.139528 -0.067144 0.000000 0.000000
|
|
33 N 3 S 0.083912 -0.201350 -0.113651 0.000000 0.000000
|
|
34 N 3 X 0.250225 -0.239552 -0.075699 0.000000 0.000000
|
|
35 N 3 Y 0.000000 0.000000 0.000000 -0.286420 0.183626
|
|
36 N 3 Z 0.187136 -0.080028 -0.258739 0.000000 0.000000
|
|
37 N 3 X 0.174785 -0.173607 -0.085386 0.000000 0.000000
|
|
38 N 3 Y 0.000000 0.000000 0.000000 -0.219703 0.136641
|
|
39 N 3 Z 0.102376 -0.082265 -0.150417 0.000000 0.000000
|
|
40 N 3 XX -0.006256 0.013967 -0.007349 0.000000 0.000000
|
|
41 N 3 YY 0.011905 -0.009522 -0.009852 0.000000 0.000000
|
|
42 N 3 ZZ -0.005649 -0.004445 0.017201 0.000000 0.000000
|
|
43 N 3 XY 0.000000 0.000000 0.000000 0.013722 -0.020754
|
|
44 N 3 XZ -0.020090 -0.005697 0.010226 0.000000 0.000000
|
|
45 N 3 YZ 0.000000 0.000000 0.000000 0.022992 0.011497
|
|
46 N 4 S -0.002471 -0.003239 0.000684 0.000000 0.000000
|
|
47 N 4 S -0.055300 -0.139528 -0.067144 0.000000 0.000000
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48 N 4 S -0.083912 -0.201350 -0.113651 0.000000 0.000000
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49 N 4 X 0.250225 0.239552 0.075699 0.000000 0.000000
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50 N 4 Y 0.000000 0.000000 0.000000 0.286420 0.183626
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51 N 4 Z -0.187136 -0.080028 -0.258739 0.000000 0.000000
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52 N 4 X 0.174785 0.173607 0.085386 0.000000 0.000000
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53 N 4 Y 0.000000 0.000000 0.000000 0.219703 0.136641
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54 N 4 Z -0.102376 -0.082265 -0.150417 0.000000 0.000000
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55 N 4 XX 0.006256 0.013967 -0.007349 0.000000 0.000000
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56 N 4 YY -0.011905 -0.009522 -0.009852 0.000000 0.000000
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57 N 4 ZZ 0.005649 -0.004445 0.017201 0.000000 0.000000
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58 N 4 XY 0.000000 0.000000 0.000000 0.013722 0.020754
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59 N 4 XZ -0.020090 0.005697 -0.010226 0.000000 0.000000
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60 N 4 YZ 0.000000 0.000000 0.000000 -0.022992 0.011497
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61 N 5 S 0.002471 0.003239 0.000684 0.000000 0.000000
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62 N 5 S 0.055300 0.139528 -0.067144 0.000000 0.000000
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63 N 5 S 0.083912 0.201350 -0.113651 0.000000 0.000000
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64 N 5 X 0.250225 0.239552 -0.075699 0.000000 0.000000
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65 N 5 Y 0.000000 0.000000 0.000000 -0.286420 -0.183626
|
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66 N 5 Z -0.187136 -0.080028 0.258739 0.000000 0.000000
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67 N 5 X 0.174785 0.173607 -0.085386 0.000000 0.000000
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68 N 5 Y 0.000000 0.000000 0.000000 -0.219703 -0.136641
|
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69 N 5 Z -0.102376 -0.082265 0.150417 0.000000 0.000000
|
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70 N 5 XX -0.006256 -0.013967 -0.007349 0.000000 0.000000
|
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71 N 5 YY 0.011905 0.009522 -0.009852 0.000000 0.000000
|
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72 N 5 ZZ -0.005649 0.004445 0.017201 0.000000 0.000000
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73 N 5 XY 0.000000 0.000000 0.000000 0.013722 0.020754
|
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74 N 5 XZ 0.020090 -0.005697 -0.010226 0.000000 0.000000
|
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75 N 5 YZ 0.000000 0.000000 0.000000 -0.022992 0.011497
|
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76 N 6 S -0.002471 0.003239 0.000684 0.000000 0.000000
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77 N 6 S -0.055300 0.139528 -0.067144 0.000000 0.000000
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78 N 6 S -0.083912 0.201350 -0.113651 0.000000 0.000000
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79 N 6 X 0.250225 -0.239552 0.075699 0.000000 0.000000
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80 N 6 Y 0.000000 0.000000 0.000000 0.286420 -0.183626
|
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81 N 6 Z 0.187136 -0.080028 0.258739 0.000000 0.000000
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82 N 6 X 0.174785 -0.173607 0.085386 0.000000 0.000000
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83 N 6 Y 0.000000 0.000000 0.000000 0.219703 -0.136641
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84 N 6 Z 0.102376 -0.082265 0.150417 0.000000 0.000000
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85 N 6 XX 0.006256 -0.013967 -0.007349 0.000000 0.000000
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86 N 6 YY -0.011905 0.009522 -0.009852 0.000000 0.000000
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87 N 6 ZZ 0.005649 0.004445 0.017201 0.000000 0.000000
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88 N 6 XY 0.000000 0.000000 0.000000 0.013722 -0.020754
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89 N 6 XZ 0.020090 0.005697 0.010226 0.000000 0.000000
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90 N 6 YZ 0.000000 0.000000 0.000000 0.022992 0.011497
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91 H 7 S 0.000000 -0.011843 0.210817 0.000000 0.000000
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92 H 7 S 0.000000 -0.026646 0.067170 0.000000 0.000000
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93 H 7 X -0.005187 0.000000 0.000000 0.000000 0.000000
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94 H 7 Y 0.000000 0.000000 0.000000 0.000000 0.010888
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95 H 7 Z 0.000000 0.000676 -0.011034 0.000000 0.000000
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96 H 8 S 0.000000 0.011843 0.210817 0.000000 0.000000
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97 H 8 S 0.000000 0.026646 0.067170 0.000000 0.000000
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98 H 8 X -0.005187 0.000000 0.000000 0.000000 0.000000
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99 H 8 Y 0.000000 0.000000 0.000000 0.000000 -0.010888
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100 H 8 Z 0.000000 0.000676 0.011034 0.000000 0.000000
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|
|
|
21 22 23 24 25
|
|
-0.4162 0.0352 0.0858 0.2050 0.2051
|
|
A A A A A
|
|
1 C 1 S 0.000000 0.000000 0.000000 -0.016446 0.022884
|
|
2 C 1 S 0.000000 0.000000 0.000000 0.068699 -0.084450
|
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3 C 1 S 0.000000 0.000000 0.000000 0.819200 -1.021754
|
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4 C 1 X -0.228271 0.000000 0.000000 0.000000 0.000000
|
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5 C 1 Y 0.000000 0.000000 0.347887 0.000000 0.000000
|
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6 C 1 Z 0.000000 0.000000 0.000000 0.177850 -0.165111
|
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7 C 1 X 0.017714 0.000000 0.000000 0.000000 0.000000
|
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8 C 1 Y 0.000000 0.000000 0.512367 0.000000 0.000000
|
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9 C 1 Z 0.000000 0.000000 0.000000 1.130046 -0.796445
|
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10 C 1 XX 0.000000 0.000000 0.000000 -0.008071 0.005909
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11 C 1 YY 0.000000 0.000000 0.000000 0.005592 0.007205
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12 C 1 ZZ 0.000000 0.000000 0.000000 0.002479 -0.013114
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13 C 1 XY 0.000000 0.053030 0.000000 0.000000 0.000000
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14 C 1 XZ 0.025226 0.000000 0.000000 0.000000 0.000000
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15 C 1 YZ 0.000000 0.000000 0.009185 0.000000 0.000000
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16 C 2 S 0.000000 0.000000 0.000000 0.016446 0.022884
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17 C 2 S 0.000000 0.000000 0.000000 -0.068699 -0.084450
|
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18 C 2 S 0.000000 0.000000 0.000000 -0.819200 -1.021754
|
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19 C 2 X 0.228271 0.000000 0.000000 0.000000 0.000000
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20 C 2 Y 0.000000 0.000000 0.347887 0.000000 0.000000
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21 C 2 Z 0.000000 0.000000 0.000000 0.177850 0.165111
|
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22 C 2 X -0.017714 0.000000 0.000000 0.000000 0.000000
|
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23 C 2 Y 0.000000 0.000000 0.512367 0.000000 0.000000
|
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24 C 2 Z 0.000000 0.000000 0.000000 1.130046 0.796445
|
|
25 C 2 XX 0.000000 0.000000 0.000000 0.008071 0.005909
|
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26 C 2 YY 0.000000 0.000000 0.000000 -0.005592 0.007205
|
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27 C 2 ZZ 0.000000 0.000000 0.000000 -0.002479 -0.013114
|
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28 C 2 XY 0.000000 -0.053030 0.000000 0.000000 0.000000
|
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29 C 2 XZ 0.025226 0.000000 0.000000 0.000000 0.000000
|
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30 C 2 YZ 0.000000 0.000000 -0.009185 0.000000 0.000000
|
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31 N 3 S 0.003600 0.000000 0.000000 -0.015986 0.004086
|
|
32 N 3 S 0.099091 0.000000 0.000000 -0.042513 -0.002523
|
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33 N 3 S 0.160376 0.000000 0.000000 0.275298 -0.089661
|
|
34 N 3 X 0.294448 0.000000 0.000000 0.029515 -0.010512
|
|
35 N 3 Y 0.000000 0.306445 -0.175431 0.000000 0.000000
|
|
36 N 3 Z 0.042141 0.000000 0.000000 0.040511 0.028328
|
|
37 N 3 X 0.246318 0.000000 0.000000 -0.069784 0.072256
|
|
38 N 3 Y 0.000000 0.377483 -0.258446 0.000000 0.000000
|
|
39 N 3 Z 0.022761 0.000000 0.000000 -0.097784 0.106366
|
|
40 N 3 XX -0.013696 0.000000 0.000000 -0.004918 0.000579
|
|
41 N 3 YY 0.009733 0.000000 0.000000 -0.006673 0.004877
|
|
42 N 3 ZZ 0.003962 0.000000 0.000000 0.011590 -0.005456
|
|
43 N 3 XY 0.000000 -0.013264 -0.011941 0.000000 0.000000
|
|
44 N 3 XZ 0.010861 0.000000 0.000000 -0.004744 0.009370
|
|
45 N 3 YZ 0.000000 0.010868 0.027466 0.000000 0.000000
|
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46 N 4 S -0.003600 0.000000 0.000000 -0.015986 0.004086
|
|
47 N 4 S -0.099091 0.000000 0.000000 -0.042513 -0.002523
|
|
48 N 4 S -0.160376 0.000000 0.000000 0.275298 -0.089661
|
|
49 N 4 X 0.294448 0.000000 0.000000 -0.029515 0.010512
|
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50 N 4 Y 0.000000 -0.306445 -0.175431 0.000000 0.000000
|
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51 N 4 Z -0.042141 0.000000 0.000000 0.040511 0.028328
|
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52 N 4 X 0.246318 0.000000 0.000000 0.069784 -0.072256
|
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53 N 4 Y 0.000000 -0.377483 -0.258446 0.000000 0.000000
|
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54 N 4 Z -0.022761 0.000000 0.000000 -0.097784 0.106366
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55 N 4 XX 0.013696 0.000000 0.000000 -0.004918 0.000579
|
|
56 N 4 YY -0.009733 0.000000 0.000000 -0.006673 0.004877
|
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57 N 4 ZZ -0.003962 0.000000 0.000000 0.011590 -0.005456
|
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58 N 4 XY 0.000000 -0.013264 0.011941 0.000000 0.000000
|
|
59 N 4 XZ 0.010861 0.000000 0.000000 0.004744 -0.009370
|
|
60 N 4 YZ 0.000000 -0.010868 0.027466 0.000000 0.000000
|
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61 N 5 S -0.003600 0.000000 0.000000 0.015986 0.004086
|
|
62 N 5 S -0.099091 0.000000 0.000000 0.042513 -0.002523
|
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63 N 5 S -0.160376 0.000000 0.000000 -0.275298 -0.089661
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64 N 5 X -0.294448 0.000000 0.000000 -0.029515 -0.010512
|
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65 N 5 Y 0.000000 -0.306445 -0.175431 0.000000 0.000000
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66 N 5 Z 0.042141 0.000000 0.000000 0.040511 -0.028328
|
|
67 N 5 X -0.246318 0.000000 0.000000 0.069784 0.072256
|
|
68 N 5 Y 0.000000 -0.377483 -0.258446 0.000000 0.000000
|
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69 N 5 Z 0.022761 0.000000 0.000000 -0.097784 -0.106366
|
|
70 N 5 XX 0.013696 0.000000 0.000000 0.004918 0.000579
|
|
71 N 5 YY -0.009733 0.000000 0.000000 0.006673 0.004877
|
|
72 N 5 ZZ -0.003962 0.000000 0.000000 -0.011590 -0.005456
|
|
73 N 5 XY 0.000000 0.013264 -0.011941 0.000000 0.000000
|
|
74 N 5 XZ 0.010861 0.000000 0.000000 -0.004744 -0.009370
|
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75 N 5 YZ 0.000000 0.010868 -0.027466 0.000000 0.000000
|
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76 N 6 S 0.003600 0.000000 0.000000 0.015986 0.004086
|
|
77 N 6 S 0.099091 0.000000 0.000000 0.042513 -0.002523
|
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78 N 6 S 0.160376 0.000000 0.000000 -0.275298 -0.089661
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79 N 6 X -0.294448 0.000000 0.000000 0.029515 0.010512
|
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80 N 6 Y 0.000000 0.306445 -0.175431 0.000000 0.000000
|
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81 N 6 Z -0.042141 0.000000 0.000000 0.040511 -0.028328
|
|
82 N 6 X -0.246318 0.000000 0.000000 -0.069784 -0.072256
|
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83 N 6 Y 0.000000 0.377483 -0.258446 0.000000 0.000000
|
|
84 N 6 Z -0.022761 0.000000 0.000000 -0.097784 -0.106366
|
|
85 N 6 XX -0.013696 0.000000 0.000000 0.004918 0.000579
|
|
86 N 6 YY 0.009733 0.000000 0.000000 0.006673 0.004877
|
|
87 N 6 ZZ 0.003962 0.000000 0.000000 -0.011590 -0.005456
|
|
88 N 6 XY 0.000000 0.013264 0.011941 0.000000 0.000000
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89 N 6 XZ 0.010861 0.000000 0.000000 0.004744 0.009370
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90 N 6 YZ 0.000000 -0.010868 -0.027466 0.000000 0.000000
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|
91 H 7 S 0.000000 0.000000 0.000000 -0.037985 0.010395
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92 H 7 S 0.000000 0.000000 0.000000 -1.799842 1.629666
|
|
93 H 7 X -0.009174 0.000000 0.000000 0.000000 0.000000
|
|
94 H 7 Y 0.000000 0.000000 0.018847 0.000000 0.000000
|
|
95 H 7 Z 0.000000 0.000000 0.000000 0.016116 -0.018322
|
|
96 H 8 S 0.000000 0.000000 0.000000 0.037985 0.010395
|
|
97 H 8 S 0.000000 0.000000 0.000000 1.799842 1.629666
|
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98 H 8 X 0.009174 0.000000 0.000000 0.000000 0.000000
|
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99 H 8 Y 0.000000 0.000000 0.018847 0.000000 0.000000
|
|
100 H 8 Z 0.000000 0.000000 0.000000 0.016116 0.018322
|
|
|
|
26 27 28 29 30
|
|
0.2937 0.3259 0.3535 0.4333 0.4827
|
|
A A A A A
|
|
1 C 1 S 0.000000 0.000000 -0.082035 0.000000 0.002304
|
|
2 C 1 S 0.000000 0.000000 -0.023486 0.000000 -0.013840
|
|
3 C 1 S 0.000000 0.000000 1.943047 0.000000 -0.670890
|
|
4 C 1 X 0.000000 -0.125043 0.000000 0.052310 0.000000
|
|
5 C 1 Y -0.248532 0.000000 0.000000 0.000000 0.000000
|
|
6 C 1 Z 0.000000 0.000000 -0.079543 0.000000 0.067093
|
|
7 C 1 X 0.000000 -1.466329 0.000000 2.098885 0.000000
|
|
8 C 1 Y -0.601596 0.000000 0.000000 0.000000 0.000000
|
|
9 C 1 Z 0.000000 0.000000 -0.939878 0.000000 -0.284085
|
|
10 C 1 XX 0.000000 0.000000 -0.008466 0.000000 0.077530
|
|
11 C 1 YY 0.000000 0.000000 0.014449 0.000000 -0.004445
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|
12 C 1 ZZ 0.000000 0.000000 -0.005983 0.000000 -0.073085
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|
13 C 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000
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|
14 C 1 XZ 0.000000 -0.015829 0.000000 -0.029862 0.000000
|
|
15 C 1 YZ -0.023982 0.000000 0.000000 0.000000 0.000000
|
|
16 C 2 S 0.000000 0.000000 -0.082035 0.000000 -0.002304
|
|
17 C 2 S 0.000000 0.000000 -0.023486 0.000000 0.013840
|
|
18 C 2 S 0.000000 0.000000 1.943047 0.000000 0.670890
|
|
19 C 2 X 0.000000 0.125043 0.000000 0.052310 0.000000
|
|
20 C 2 Y 0.248532 0.000000 0.000000 0.000000 0.000000
|
|
21 C 2 Z 0.000000 0.000000 0.079543 0.000000 0.067093
|
|
22 C 2 X 0.000000 1.466329 0.000000 2.098885 0.000000
|
|
23 C 2 Y 0.601596 0.000000 0.000000 0.000000 0.000000
|
|
24 C 2 Z 0.000000 0.000000 0.939878 0.000000 -0.284085
|
|
25 C 2 XX 0.000000 0.000000 -0.008466 0.000000 -0.077530
|
|
26 C 2 YY 0.000000 0.000000 0.014449 0.000000 0.004445
|
|
27 C 2 ZZ 0.000000 0.000000 -0.005983 0.000000 0.073085
|
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28 C 2 XY 0.000000 0.000000 0.000000 0.000000 0.000000
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29 C 2 XZ 0.000000 -0.015829 0.000000 0.029862 0.000000
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|
30 C 2 YZ -0.023982 0.000000 0.000000 0.000000 0.000000
|
|
31 N 3 S 0.000000 -0.033554 0.018473 0.039539 0.016135
|
|
32 N 3 S 0.000000 0.098159 -0.096659 -0.025685 -0.082135
|
|
33 N 3 S 0.000000 1.281121 -1.014509 -1.453077 -0.976889
|
|
34 N 3 X 0.000000 -0.045293 0.138650 -0.003390 -0.101919
|
|
35 N 3 Y 0.280885 0.000000 0.000000 0.000000 0.000000
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|
36 N 3 Z 0.000000 -0.113048 -0.042688 -0.138509 0.269098
|
|
37 N 3 X 0.000000 -0.386159 0.625005 0.358990 -0.158014
|
|
38 N 3 Y 0.481903 0.000000 0.000000 0.000000 0.000000
|
|
39 N 3 Z 0.000000 0.015713 -0.152905 -0.446167 0.992262
|
|
40 N 3 XX 0.000000 0.022390 -0.006259 -0.023348 -0.013867
|
|
41 N 3 YY 0.000000 0.004301 0.023986 0.008302 -0.004974
|
|
42 N 3 ZZ 0.000000 -0.026691 -0.017728 0.015047 0.018842
|
|
43 N 3 XY 0.000110 0.000000 0.000000 0.000000 0.000000
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44 N 3 XZ 0.000000 0.000403 0.002754 0.019320 -0.012163
|
|
45 N 3 YZ 0.002360 0.000000 0.000000 0.000000 0.000000
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46 N 4 S 0.000000 0.033554 0.018473 -0.039539 0.016135
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|
47 N 4 S 0.000000 -0.098159 -0.096659 0.025685 -0.082135
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48 N 4 S 0.000000 -1.281121 -1.014509 1.453077 -0.976889
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49 N 4 X 0.000000 -0.045293 -0.138650 -0.003390 0.101919
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50 N 4 Y 0.280885 0.000000 0.000000 0.000000 0.000000
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51 N 4 Z 0.000000 0.113048 -0.042688 0.138509 0.269098
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52 N 4 X 0.000000 -0.386159 -0.625005 0.358990 0.158014
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53 N 4 Y 0.481903 0.000000 0.000000 0.000000 0.000000
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54 N 4 Z 0.000000 -0.015713 -0.152905 0.446167 0.992262
|
|
55 N 4 XX 0.000000 -0.022390 -0.006259 0.023348 -0.013867
|
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56 N 4 YY 0.000000 -0.004301 0.023986 -0.008302 -0.004974
|
|
57 N 4 ZZ 0.000000 0.026691 -0.017728 -0.015047 0.018842
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58 N 4 XY -0.000110 0.000000 0.000000 0.000000 0.000000
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59 N 4 XZ 0.000000 0.000403 -0.002754 0.019320 0.012163
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60 N 4 YZ 0.002360 0.000000 0.000000 0.000000 0.000000
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61 N 5 S 0.000000 0.033554 0.018473 0.039539 -0.016135
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|
62 N 5 S 0.000000 -0.098159 -0.096659 -0.025685 0.082135
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|
63 N 5 S 0.000000 -1.281121 -1.014509 -1.453077 0.976889
|
|
64 N 5 X 0.000000 0.045293 0.138650 -0.003390 0.101919
|
|
65 N 5 Y -0.280885 0.000000 0.000000 0.000000 0.000000
|
|
66 N 5 Z 0.000000 -0.113048 0.042688 0.138509 0.269098
|
|
67 N 5 X 0.000000 0.386159 0.625005 0.358990 0.158014
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|
68 N 5 Y -0.481903 0.000000 0.000000 0.000000 0.000000
|
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69 N 5 Z 0.000000 0.015713 0.152905 0.446167 0.992262
|
|
70 N 5 XX 0.000000 -0.022390 -0.006259 -0.023348 0.013867
|
|
71 N 5 YY 0.000000 -0.004301 0.023986 0.008302 0.004974
|
|
72 N 5 ZZ 0.000000 0.026691 -0.017728 0.015047 -0.018842
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73 N 5 XY -0.000110 0.000000 0.000000 0.000000 0.000000
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74 N 5 XZ 0.000000 0.000403 -0.002754 -0.019320 -0.012163
|
|
75 N 5 YZ 0.002360 0.000000 0.000000 0.000000 0.000000
|
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76 N 6 S 0.000000 -0.033554 0.018473 -0.039539 -0.016135
|
|
77 N 6 S 0.000000 0.098159 -0.096659 0.025685 0.082135
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|
78 N 6 S 0.000000 1.281121 -1.014509 1.453077 0.976889
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|
79 N 6 X 0.000000 0.045293 -0.138650 -0.003390 -0.101919
|
|
80 N 6 Y -0.280885 0.000000 0.000000 0.000000 0.000000
|
|
81 N 6 Z 0.000000 0.113048 0.042688 -0.138509 0.269098
|
|
82 N 6 X 0.000000 0.386159 -0.625005 0.358990 -0.158014
|
|
83 N 6 Y -0.481903 0.000000 0.000000 0.000000 0.000000
|
|
84 N 6 Z 0.000000 -0.015713 0.152905 -0.446167 0.992262
|
|
85 N 6 XX 0.000000 0.022390 -0.006259 0.023348 0.013867
|
|
86 N 6 YY 0.000000 0.004301 0.023986 -0.008302 0.004974
|
|
87 N 6 ZZ 0.000000 -0.026691 -0.017728 -0.015047 -0.018842
|
|
88 N 6 XY 0.000110 0.000000 0.000000 0.000000 0.000000
|
|
89 N 6 XZ 0.000000 0.000403 0.002754 -0.019320 0.012163
|
|
90 N 6 YZ 0.002360 0.000000 0.000000 0.000000 0.000000
|
|
91 H 7 S 0.000000 0.000000 -0.043893 0.000000 -0.240064
|
|
92 H 7 S 0.000000 0.000000 0.074983 0.000000 0.442516
|
|
93 H 7 X 0.000000 -0.011831 0.000000 0.012275 0.000000
|
|
94 H 7 Y -0.024591 0.000000 0.000000 0.000000 0.000000
|
|
95 H 7 Z 0.000000 0.000000 0.000699 0.000000 -0.041725
|
|
96 H 8 S 0.000000 0.000000 -0.043893 0.000000 0.240064
|
|
97 H 8 S 0.000000 0.000000 0.074983 0.000000 -0.442516
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31 32 33 34 35
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0.5132 0.6062 0.6465 0.6844 0.6914
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A A A A A
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4 C 1 X 0.000000 0.160522 0.000000 0.000000 0.000000
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8 C 1 Y 0.000000 0.000000 0.790325 -0.918688 0.000000
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36 N 3 Z -0.062659 0.298708 0.000000 0.000000 -0.090156
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37 N 3 X 0.966604 -0.517170 0.000000 0.000000 0.129241
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38 N 3 Y 0.000000 0.000000 -0.077988 0.119192 0.000000
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39 N 3 Z 0.094348 1.448112 0.000000 0.000000 0.128343
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40 N 3 XX -0.016982 0.016989 0.000000 0.000000 -0.082449
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41 N 3 YY 0.030343 -0.032440 0.000000 0.000000 0.053635
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42 N 3 ZZ -0.013361 0.015451 0.000000 0.000000 0.028814
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43 N 3 XY 0.000000 0.000000 0.033418 -0.044063 0.000000
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47 N 4 S -0.054799 0.116787 0.000000 0.000000 0.032196
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48 N 4 S -1.736068 -0.166848 0.000000 0.000000 -0.351190
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49 N 4 X -0.140938 0.100013 0.000000 0.000000 0.128194
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51 N 4 Z -0.062659 -0.298708 0.000000 0.000000 -0.090156
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52 N 4 X -0.966604 -0.517170 0.000000 0.000000 -0.129241
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53 N 4 Y 0.000000 0.000000 -0.077988 0.119192 0.000000
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54 N 4 Z 0.094348 -1.448112 0.000000 0.000000 0.128343
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55 N 4 XX -0.016982 -0.016989 0.000000 0.000000 -0.082449
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56 N 4 YY 0.030343 0.032440 0.000000 0.000000 0.053635
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57 N 4 ZZ -0.013361 -0.015451 0.000000 0.000000 0.028814
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58 N 4 XY 0.000000 0.000000 -0.033418 0.044063 0.000000
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59 N 4 XZ -0.006595 -0.030852 0.000000 0.000000 -0.036282
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60 N 4 YZ 0.000000 0.000000 -0.015256 0.003925 0.000000
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61 N 5 S -0.042868 0.022527 0.000000 0.000000 0.017665
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62 N 5 S 0.054799 0.116787 0.000000 0.000000 0.032196
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63 N 5 S 1.736068 -0.166848 0.000000 0.000000 -0.351190
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65 N 5 Y 0.000000 0.000000 -0.100180 -0.001071 0.000000
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66 N 5 Z -0.062659 0.298708 0.000000 0.000000 0.090156
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67 N 5 X -0.966604 0.517170 0.000000 0.000000 0.129241
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68 N 5 Y 0.000000 0.000000 -0.077988 -0.119192 0.000000
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69 N 5 Z 0.094348 1.448112 0.000000 0.000000 -0.128343
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70 N 5 XX 0.016982 -0.016989 0.000000 0.000000 -0.082449
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71 N 5 YY -0.030343 0.032440 0.000000 0.000000 0.053635
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72 N 5 ZZ 0.013361 -0.015451 0.000000 0.000000 0.028814
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73 N 5 XY 0.000000 0.000000 0.033418 0.044063 0.000000
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74 N 5 XZ 0.006595 -0.030852 0.000000 0.000000 -0.036282
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75 N 5 YZ 0.000000 0.000000 0.015256 0.003925 0.000000
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76 N 6 S -0.042868 -0.022527 0.000000 0.000000 0.017665
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77 N 6 S 0.054799 -0.116787 0.000000 0.000000 0.032196
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78 N 6 S 1.736068 0.166848 0.000000 0.000000 -0.351190
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79 N 6 X 0.140938 -0.100013 0.000000 0.000000 0.128194
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80 N 6 Y 0.000000 0.000000 -0.100180 -0.001071 0.000000
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81 N 6 Z -0.062659 -0.298708 0.000000 0.000000 0.090156
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82 N 6 X 0.966604 0.517170 0.000000 0.000000 -0.129241
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83 N 6 Y 0.000000 0.000000 -0.077988 -0.119192 0.000000
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84 N 6 Z 0.094348 -1.448112 0.000000 0.000000 -0.128343
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85 N 6 XX 0.016982 0.016989 0.000000 0.000000 -0.082449
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86 N 6 YY -0.030343 -0.032440 0.000000 0.000000 0.053635
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89 N 6 XZ -0.006595 -0.030852 0.000000 0.000000 0.036282
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90 N 6 YZ 0.000000 0.000000 0.015256 0.003925 0.000000
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91 H 7 S -0.270329 0.000000 0.000000 0.000000 -0.371960
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92 H 7 S 0.601492 0.000000 0.000000 0.000000 0.374145
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93 H 7 X 0.000000 0.023087 0.000000 0.000000 0.000000
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94 H 7 Y 0.000000 0.000000 -0.030894 0.012522 0.000000
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95 H 7 Z -0.023648 0.000000 0.000000 0.000000 -0.122901
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97 H 8 S -0.601492 0.000000 0.000000 0.000000 0.374145
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99 H 8 Y 0.000000 0.000000 -0.030894 -0.012522 0.000000
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100 H 8 Z -0.023648 0.000000 0.000000 0.000000 0.122901
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36 37 38 39 40
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0.6927 0.7248 0.8320 0.8721 0.8985
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A A A A A
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2 C 1 S 0.000000 -0.547989 0.145493 0.000000 0.000000
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3 C 1 S 0.000000 0.624801 0.393930 0.000000 0.000000
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4 C 1 X 0.684307 0.000000 0.000000 0.179717 -0.514380
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5 C 1 Y 0.000000 0.000000 0.000000 0.000000 0.000000
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6 C 1 Z 0.000000 0.208849 -0.611897 0.000000 0.000000
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7 C 1 X -0.537553 0.000000 0.000000 0.445084 -0.138877
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8 C 1 Y 0.000000 0.000000 0.000000 0.000000 0.000000
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9 C 1 Z 0.000000 -0.572787 0.891970 0.000000 0.000000
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10 C 1 XX 0.000000 -0.001230 -0.166334 0.000000 0.000000
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11 C 1 YY 0.000000 -0.166695 -0.065649 0.000000 0.000000
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12 C 1 ZZ 0.000000 0.167925 0.231983 0.000000 0.000000
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14 C 1 XZ 0.145026 0.000000 0.000000 -0.213580 -0.238059
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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 0.000000 -0.182585 -0.064302 0.000000 0.000000
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17 C 2 S 0.000000 -0.547989 -0.145493 0.000000 0.000000
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18 C 2 S 0.000000 0.624801 -0.393930 0.000000 0.000000
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19 C 2 X 0.684307 0.000000 0.000000 0.179717 0.514380
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20 C 2 Y 0.000000 0.000000 0.000000 0.000000 0.000000
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21 C 2 Z 0.000000 -0.208849 -0.611897 0.000000 0.000000
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22 C 2 X -0.537553 0.000000 0.000000 0.445084 0.138877
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23 C 2 Y 0.000000 0.000000 0.000000 0.000000 0.000000
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24 C 2 Z 0.000000 0.572787 0.891970 0.000000 0.000000
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25 C 2 XX 0.000000 -0.001230 0.166334 0.000000 0.000000
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26 C 2 YY 0.000000 -0.166695 0.065649 0.000000 0.000000
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27 C 2 ZZ 0.000000 0.167925 -0.231983 0.000000 0.000000
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28 C 2 XY 0.000000 0.000000 0.000000 0.000000 0.000000
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29 C 2 XZ -0.145026 0.000000 0.000000 0.213580 -0.238059
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30 C 2 YZ 0.000000 0.000000 0.000000 0.000000 0.000000
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31 N 3 S 0.014684 -0.021192 -0.017781 -0.075490 0.031752
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32 N 3 S -0.021661 -0.026731 -0.146079 -0.214770 0.053482
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33 N 3 S 0.082422 -0.153909 -0.396670 -0.358470 -0.736576
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34 N 3 X 0.108414 -0.068485 0.036015 -0.303342 -0.316836
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35 N 3 Y 0.000000 0.000000 0.000000 0.000000 0.000000
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36 N 3 Z -0.109857 0.145308 0.074084 0.118936 0.177284
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37 N 3 X 0.083891 0.137709 0.247918 0.569681 0.139113
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38 N 3 Y 0.000000 0.000000 0.000000 0.000000 0.000000
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39 N 3 Z -0.045888 0.067251 0.498952 -0.371798 0.820818
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40 N 3 XX 0.039815 -0.023860 0.045607 0.035182 -0.035976
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41 N 3 YY -0.050260 0.036553 -0.036664 0.023270 0.034911
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42 N 3 ZZ 0.010445 -0.012693 -0.008943 -0.058451 0.001064
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43 N 3 XY 0.000000 0.000000 0.000000 0.000000 0.000000
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44 N 3 XZ -0.095993 0.074688 -0.005564 0.039050 0.034701
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45 N 3 YZ 0.000000 0.000000 0.000000 0.000000 0.000000
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46 N 4 S -0.014684 -0.021192 -0.017781 0.075490 -0.031752
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47 N 4 S 0.021661 -0.026731 -0.146079 0.214770 -0.053482
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48 N 4 S -0.082422 -0.153909 -0.396670 0.358470 0.736576
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49 N 4 X 0.108414 0.068485 -0.036015 -0.303342 -0.316836
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50 N 4 Y 0.000000 0.000000 0.000000 0.000000 0.000000
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51 N 4 Z 0.109857 0.145308 0.074084 -0.118936 -0.177284
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52 N 4 X 0.083891 -0.137709 -0.247918 0.569681 0.139113
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53 N 4 Y 0.000000 0.000000 0.000000 0.000000 0.000000
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54 N 4 Z 0.045888 0.067251 0.498952 0.371798 -0.820818
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55 N 4 XX -0.039815 -0.023860 0.045607 -0.035182 0.035976
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56 N 4 YY 0.050260 0.036553 -0.036664 -0.023270 -0.034911
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57 N 4 ZZ -0.010445 -0.012693 -0.008943 0.058451 -0.001064
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58 N 4 XY 0.000000 0.000000 0.000000 0.000000 0.000000
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59 N 4 XZ -0.095993 -0.074688 0.005564 0.039050 0.034701
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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 0.014684 -0.021192 0.017781 -0.075490 -0.031752
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62 N 5 S -0.021661 -0.026731 0.146079 -0.214770 -0.053482
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63 N 5 S 0.082422 -0.153909 0.396670 -0.358470 0.736576
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64 N 5 X 0.108414 -0.068485 -0.036015 -0.303342 0.316836
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65 N 5 Y 0.000000 0.000000 0.000000 0.000000 0.000000
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66 N 5 Z 0.109857 -0.145308 0.074084 -0.118936 0.177284
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67 N 5 X 0.083891 0.137709 -0.247918 0.569681 -0.139113
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68 N 5 Y 0.000000 0.000000 0.000000 0.000000 0.000000
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69 N 5 Z 0.045888 -0.067251 0.498952 0.371798 0.820818
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70 N 5 XX 0.039815 -0.023860 -0.045607 0.035182 0.035976
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71 N 5 YY -0.050260 0.036553 0.036664 0.023270 -0.034911
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72 N 5 ZZ 0.010445 -0.012693 0.008943 -0.058451 -0.001064
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73 N 5 XY 0.000000 0.000000 0.000000 0.000000 0.000000
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74 N 5 XZ 0.095993 -0.074688 -0.005564 -0.039050 0.034701
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75 N 5 YZ 0.000000 0.000000 0.000000 0.000000 0.000000
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76 N 6 S -0.014684 -0.021192 0.017781 0.075490 0.031752
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77 N 6 S 0.021661 -0.026731 0.146079 0.214770 0.053482
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78 N 6 S -0.082422 -0.153909 0.396670 0.358470 -0.736576
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79 N 6 X 0.108414 0.068485 0.036015 -0.303342 0.316836
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80 N 6 Y 0.000000 0.000000 0.000000 0.000000 0.000000
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81 N 6 Z -0.109857 -0.145308 0.074084 0.118936 -0.177284
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82 N 6 X 0.083891 -0.137709 0.247918 0.569681 -0.139113
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83 N 6 Y 0.000000 0.000000 0.000000 0.000000 0.000000
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84 N 6 Z -0.045888 -0.067251 0.498952 -0.371798 -0.820818
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85 N 6 XX -0.039815 -0.023860 -0.045607 -0.035182 -0.035976
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86 N 6 YY 0.050260 0.036553 0.036664 -0.023270 0.034911
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87 N 6 ZZ -0.010445 -0.012693 0.008943 0.058451 0.001064
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88 N 6 XY 0.000000 0.000000 0.000000 0.000000 0.000000
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89 N 6 XZ 0.095993 0.074688 0.005564 -0.039050 0.034701
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90 N 6 YZ 0.000000 0.000000 0.000000 0.000000 0.000000
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91 H 7 S 0.000000 0.545567 0.232723 0.000000 0.000000
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93 H 7 X 0.061705 0.000000 0.000000 -0.053634 -0.074609
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94 H 7 Y 0.000000 0.000000 0.000000 0.000000 0.000000
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95 H 7 Z 0.000000 0.110927 0.186722 0.000000 0.000000
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96 H 8 S 0.000000 0.545567 -0.232723 0.000000 0.000000
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97 H 8 S 0.000000 -0.370676 1.036563 0.000000 0.000000
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98 H 8 X 0.061705 0.000000 0.000000 -0.053634 0.074609
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100 H 8 Z 0.000000 -0.110927 0.186722 0.000000 0.000000
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41 42 43 44 45
|
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0.9135 0.9140 0.9636 0.9737 0.9780
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A A A A A
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1 C 1 S -0.362860 -0.245625 -0.327345 -0.321687 0.000000
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2 C 1 S -0.893668 -0.502510 -0.713253 -0.702330 0.000000
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3 C 1 S 2.383703 -0.189386 2.341249 0.761093 0.000000
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4 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
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5 C 1 Y 0.000000 0.000000 0.000000 0.000000 0.000000
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6 C 1 Z 0.034614 -0.083212 -0.460657 -0.243768 0.000000
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7 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
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8 C 1 Y 0.000000 0.000000 0.000000 0.000000 0.000000
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9 C 1 Z -0.024367 0.833469 1.232989 2.189124 0.000000
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10 C 1 XX 0.015307 -0.218926 -0.056503 0.019029 0.000000
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11 C 1 YY -0.107552 0.143821 -0.073631 0.138239 0.000000
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12 C 1 ZZ 0.092245 0.075105 0.130134 -0.157268 0.000000
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13 C 1 XY 0.000000 0.000000 0.000000 0.000000 0.144026
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15 C 1 YZ 0.000000 0.000000 0.000000 0.000000 0.000000
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17 C 2 S 0.893668 -0.502510 -0.713253 0.702330 0.000000
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18 C 2 S -2.383703 -0.189386 2.341249 -0.761093 0.000000
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19 C 2 X 0.000000 0.000000 0.000000 0.000000 0.000000
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20 C 2 Y 0.000000 0.000000 0.000000 0.000000 0.000000
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21 C 2 Z 0.034614 0.083212 0.460657 -0.243768 0.000000
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22 C 2 X 0.000000 0.000000 0.000000 0.000000 0.000000
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23 C 2 Y 0.000000 0.000000 0.000000 0.000000 0.000000
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24 C 2 Z -0.024367 -0.833469 -1.232989 2.189124 0.000000
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25 C 2 XX -0.015307 -0.218926 -0.056503 -0.019029 0.000000
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26 C 2 YY 0.107552 0.143821 -0.073631 -0.138239 0.000000
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27 C 2 ZZ -0.092245 0.075105 0.130134 0.157268 0.000000
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28 C 2 XY 0.000000 0.000000 0.000000 0.000000 0.144026
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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 N 3 S 0.046761 -0.020078 -0.020761 -0.045738 0.000000
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32 N 3 S 0.113722 -0.006651 -0.069607 -0.047685 0.000000
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33 N 3 S -0.928873 0.559810 -0.101629 1.373668 0.000000
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34 N 3 X -0.336972 0.402902 -0.192365 0.212792 0.000000
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35 N 3 Y 0.000000 0.000000 0.000000 0.000000 0.484893
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36 N 3 Z -0.187940 -0.003896 -0.118579 0.179826 0.000000
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37 N 3 X 0.534300 -0.683363 0.223530 -0.634931 0.000000
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38 N 3 Y 0.000000 0.000000 0.000000 0.000000 -0.495558
|
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39 N 3 Z 0.273581 0.145623 -0.089783 -1.060751 0.000000
|
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40 N 3 XX -0.032131 0.005856 -0.005821 -0.039686 0.000000
|
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41 N 3 YY 0.073536 -0.013108 -0.003879 -0.007000 0.000000
|
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42 N 3 ZZ -0.041406 0.007252 0.009699 0.046686 0.000000
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51 52 53 54 55
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1.1387 1.1610 1.1768 1.2790 1.2921
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56 57 58 59 60
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1.3501 1.3823 1.4749 1.5437 1.5760
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A A A A A
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7 C 1 X 2.587010 0.000000 0.000000 1.818274 0.000000
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9 C 1 Z 0.000000 1.870377 0.000000 0.000000 1.926457
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24 C 2 Z 0.000000 1.870377 0.000000 0.000000 -1.926457
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27 C 2 ZZ 0.000000 0.141528 0.000000 0.000000 0.315953
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28 C 2 XY 0.000000 0.000000 -0.670203 0.000000 0.000000
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29 C 2 XZ -0.115636 0.000000 0.000000 0.308350 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 N 3 S -0.138350 0.009186 0.000000 0.385721 -0.317410
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32 N 3 S -0.311933 0.030129 0.000000 0.841013 -0.645467
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33 N 3 S 1.367826 1.134636 0.000000 -2.176124 1.468614
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34 N 3 X -0.039646 -0.216188 0.000000 -0.033776 0.013269
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35 N 3 Y 0.000000 0.000000 -0.116464 0.000000 0.000000
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36 N 3 Z 0.428222 0.096015 0.000000 0.171441 0.234031
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37 N 3 X 0.917366 1.055747 0.000000 0.503579 -0.626983
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38 N 3 Y 0.000000 0.000000 -0.276959 0.000000 0.000000
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39 N 3 Z -3.171504 -1.947988 0.000000 -0.662876 -0.446533
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40 N 3 XX -0.061655 0.018812 0.000000 0.051637 0.056641
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41 N 3 YY -0.049250 -0.073850 0.000000 -0.113264 0.065696
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42 N 3 ZZ 0.110905 0.055038 0.000000 0.061627 -0.122337
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43 N 3 XY 0.000000 0.000000 -0.135012 0.000000 0.000000
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44 N 3 XZ -0.025936 -0.008249 0.000000 -0.033859 0.045571
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45 N 3 YZ 0.000000 0.000000 0.043939 0.000000 0.000000
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46 N 4 S 0.138350 0.009186 0.000000 -0.385721 -0.317410
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47 N 4 S 0.311933 0.030129 0.000000 -0.841013 -0.645467
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48 N 4 S -1.367826 1.134636 0.000000 2.176124 1.468614
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49 N 4 X -0.039646 0.216188 0.000000 -0.033776 -0.013269
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50 N 4 Y 0.000000 0.000000 0.116464 0.000000 0.000000
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51 N 4 Z -0.428222 0.096015 0.000000 -0.171441 0.234031
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53 N 4 Y 0.000000 0.000000 0.276959 0.000000 0.000000
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54 N 4 Z 3.171504 -1.947988 0.000000 0.662876 -0.446533
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55 N 4 XX 0.061655 0.018812 0.000000 -0.051637 0.056641
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56 N 4 YY 0.049250 -0.073850 0.000000 0.113264 0.065696
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57 N 4 ZZ -0.110905 0.055038 0.000000 -0.061627 -0.122337
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58 N 4 XY 0.000000 0.000000 -0.135012 0.000000 0.000000
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61 N 5 S 0.138350 -0.009186 0.000000 0.385721 -0.317410
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62 N 5 S 0.311933 -0.030129 0.000000 0.841013 -0.645467
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63 N 5 S -1.367826 -1.134636 0.000000 -2.176124 1.468614
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64 N 5 X 0.039646 0.216188 0.000000 -0.033776 0.013269
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67 N 5 X -0.917366 -1.055747 0.000000 0.503579 -0.626983
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68 N 5 Y 0.000000 0.000000 0.276959 0.000000 0.000000
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69 N 5 Z -3.171504 -1.947988 0.000000 0.662876 0.446533
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70 N 5 XX 0.061655 -0.018812 0.000000 0.051637 0.056641
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71 N 5 YY 0.049250 0.073850 0.000000 -0.113264 0.065696
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72 N 5 ZZ -0.110905 -0.055038 0.000000 0.061627 -0.122337
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76 N 6 S -0.138350 -0.009186 0.000000 -0.385721 -0.317410
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77 N 6 S -0.311933 -0.030129 0.000000 -0.841013 -0.645467
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78 N 6 S 1.367826 -1.134636 0.000000 2.176124 1.468614
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79 N 6 X 0.039646 -0.216188 0.000000 -0.033776 -0.013269
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81 N 6 Z -0.428222 0.096015 0.000000 0.171441 -0.234031
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82 N 6 X -0.917366 1.055747 0.000000 0.503579 0.626983
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83 N 6 Y 0.000000 0.000000 -0.276959 0.000000 0.000000
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93 H 7 X -0.138365 0.000000 0.000000 0.121193 0.000000
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94 H 7 Y 0.000000 0.000000 0.000000 0.000000 0.000000
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61 62 63 64 65
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1.6223 1.6638 1.6905 1.7252 1.7883
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A A A A A
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3 C 1 S 2.609133 0.000000 0.000000 0.000000 0.000000
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4 C 1 X 0.000000 0.148226 0.000000 0.171461 0.000000
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7 C 1 X 0.000000 0.862749 0.000000 1.096001 0.000000
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8 C 1 Y 0.000000 0.000000 -0.105462 0.000000 0.000000
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9 C 1 Z -0.234002 0.000000 0.000000 0.000000 0.000000
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11 C 1 YY -0.522660 0.000000 0.000000 0.000000 0.000000
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12 C 1 ZZ 0.309840 0.000000 0.000000 0.000000 0.000000
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13 C 1 XY 0.000000 0.000000 0.000000 0.000000 0.094863
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14 C 1 XZ 0.000000 -0.257158 0.000000 -0.365862 0.000000
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20 C 2 Y 0.000000 0.000000 0.014553 0.000000 0.000000
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24 C 2 Z 0.234002 0.000000 0.000000 0.000000 0.000000
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25 C 2 XX 0.212820 0.000000 0.000000 0.000000 0.000000
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26 C 2 YY -0.522660 0.000000 0.000000 0.000000 0.000000
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27 C 2 ZZ 0.309840 0.000000 0.000000 0.000000 0.000000
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28 C 2 XY 0.000000 0.000000 0.000000 0.000000 0.094863
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29 C 2 XZ 0.000000 -0.257158 0.000000 0.365862 0.000000
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30 C 2 YZ 0.000000 0.000000 0.152081 0.000000 0.000000
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31 N 3 S 0.232197 0.402758 0.000000 0.047935 0.000000
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32 N 3 S 0.475479 0.843640 0.000000 0.063702 0.000000
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33 N 3 S -1.521273 -2.331338 0.000000 -0.842451 0.000000
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34 N 3 X 0.075544 -0.011980 0.000000 0.204439 0.000000
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35 N 3 Y 0.000000 0.000000 -0.101037 0.000000 -0.137012
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36 N 3 Z 0.063882 0.174109 0.000000 -0.144700 0.000000
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37 N 3 X 0.528304 0.654068 0.000000 0.087294 0.000000
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38 N 3 Y 0.000000 0.000000 0.010692 0.000000 0.018319
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39 N 3 Z -0.348590 0.112077 0.000000 -0.060017 0.000000
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40 N 3 XX 0.101834 0.112083 0.000000 -0.027432 0.000000
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41 N 3 YY -0.220759 -0.103146 0.000000 0.010825 0.000000
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42 N 3 ZZ 0.118925 -0.008936 0.000000 0.016607 0.000000
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43 N 3 XY 0.000000 0.000000 -0.082755 0.000000 -0.298863
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44 N 3 XZ 0.095414 0.021170 0.000000 -0.092202 0.000000
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45 N 3 YZ 0.000000 0.000000 -0.367230 0.000000 -0.330710
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46 N 4 S 0.232197 -0.402758 0.000000 -0.047935 0.000000
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47 N 4 S 0.475479 -0.843640 0.000000 -0.063702 0.000000
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48 N 4 S -1.521273 2.331338 0.000000 0.842451 0.000000
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49 N 4 X -0.075544 -0.011980 0.000000 0.204439 0.000000
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50 N 4 Y 0.000000 0.000000 -0.101037 0.000000 0.137012
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51 N 4 Z 0.063882 -0.174109 0.000000 0.144700 0.000000
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52 N 4 X -0.528304 0.654068 0.000000 0.087294 0.000000
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53 N 4 Y 0.000000 0.000000 0.010692 0.000000 -0.018319
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54 N 4 Z -0.348590 -0.112077 0.000000 0.060017 0.000000
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55 N 4 XX 0.101834 -0.112083 0.000000 0.027432 0.000000
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56 N 4 YY -0.220759 0.103146 0.000000 -0.010825 0.000000
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57 N 4 ZZ 0.118925 0.008936 0.000000 -0.016607 0.000000
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59 N 4 XZ -0.095414 0.021170 0.000000 -0.092202 0.000000
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60 N 4 YZ 0.000000 0.000000 -0.367230 0.000000 0.330710
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61 N 5 S 0.232197 -0.402758 0.000000 0.047935 0.000000
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62 N 5 S 0.475479 -0.843640 0.000000 0.063702 0.000000
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63 N 5 S -1.521273 2.331338 0.000000 -0.842451 0.000000
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64 N 5 X 0.075544 0.011980 0.000000 0.204439 0.000000
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65 N 5 Y 0.000000 0.000000 -0.101037 0.000000 -0.137012
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66 N 5 Z -0.063882 0.174109 0.000000 0.144700 0.000000
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67 N 5 X 0.528304 -0.654068 0.000000 0.087294 0.000000
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68 N 5 Y 0.000000 0.000000 0.010692 0.000000 0.018319
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69 N 5 Z 0.348590 0.112077 0.000000 0.060017 0.000000
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76 N 6 S 0.232197 0.402758 0.000000 -0.047935 0.000000
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77 N 6 S 0.475479 0.843640 0.000000 -0.063702 0.000000
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80 N 6 Y 0.000000 0.000000 -0.101037 0.000000 0.137012
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82 N 6 X -0.528304 -0.654068 0.000000 0.087294 0.000000
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83 N 6 Y 0.000000 0.000000 0.010692 0.000000 -0.018319
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100 H 8 Z 0.044689 0.000000 0.000000 0.000000 0.000000
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66 67 68 69 70
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1.7969 1.8635 1.8949 1.8988 1.9797
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A A A A A
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31 N 3 S 0.166492 -0.062346 -0.186344 0.318579 0.000000
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32 N 3 S 0.291766 -0.150295 -0.438647 0.627560 0.000000
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33 N 3 S -2.000249 -0.056715 0.099684 -3.150562 0.000000
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34 N 3 X 0.312402 0.332475 0.202823 0.143194 0.000000
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35 N 3 Y 0.000000 0.000000 0.000000 0.000000 0.117514
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36 N 3 Z -0.065654 -0.065929 -0.121870 0.085375 0.000000
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37 N 3 X 0.067861 -0.125294 -0.077214 0.723660 0.000000
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38 N 3 Y 0.000000 0.000000 0.000000 0.000000 -0.296240
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39 N 3 Z 0.458877 -0.030507 0.056675 0.498390 0.000000
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40 N 3 XX 0.042014 0.242605 -0.147318 0.072052 0.000000
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41 N 3 YY -0.016222 -0.130909 0.053019 -0.093323 0.000000
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42 N 3 ZZ -0.025792 -0.111696 0.094298 0.021271 0.000000
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43 N 3 XY 0.000000 0.000000 0.000000 0.000000 0.107204
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44 N 3 XZ 0.004218 0.270960 -0.195716 0.086109 0.000000
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45 N 3 YZ 0.000000 0.000000 0.000000 0.000000 0.080573
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1.9831 2.0241 2.1825 2.3168 2.3644
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81 82 83 84 85
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86 87 88 89 90
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2.8134 3.0086 3.0111 3.0803 3.1087
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3.2019 3.2214 3.4310 3.7651
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|
51 N 4 Z 0.291513 0.017005 0.338199 0.005794
|
|
52 N 4 X 0.296094 -0.476710 0.196353 -0.309371
|
|
53 N 4 Y 0.000000 0.000000 0.000000 0.000000
|
|
54 N 4 Z 1.414719 -0.977542 1.286687 0.331737
|
|
55 N 4 XX 0.518877 -0.242501 0.531898 0.212299
|
|
56 N 4 YY 0.166700 0.140407 0.317283 0.295865
|
|
57 N 4 ZZ -0.685577 0.102094 -0.849181 -0.508163
|
|
58 N 4 XY 0.000000 0.000000 0.000000 0.000000
|
|
59 N 4 XZ 0.368202 -0.650032 -0.014489 -0.705388
|
|
60 N 4 YZ 0.000000 0.000000 0.000000 0.000000
|
|
61 N 5 S -0.067775 0.132555 0.168586 -0.056688
|
|
62 N 5 S -0.063034 0.257147 0.258364 -0.021818
|
|
63 N 5 S 1.577235 -0.527542 -1.524522 1.814924
|
|
64 N 5 X -0.022063 -0.044554 -0.167920 -0.116965
|
|
65 N 5 Y 0.000000 0.000000 0.000000 0.000000
|
|
66 N 5 Z 0.291513 -0.017005 -0.338199 0.005794
|
|
67 N 5 X 0.296094 0.476710 -0.196353 -0.309371
|
|
68 N 5 Y 0.000000 0.000000 0.000000 0.000000
|
|
69 N 5 Z 1.414719 0.977542 -1.286687 0.331737
|
|
70 N 5 XX -0.518877 -0.242501 0.531898 -0.212299
|
|
71 N 5 YY -0.166700 0.140407 0.317283 -0.295865
|
|
72 N 5 ZZ 0.685577 0.102094 -0.849181 0.508163
|
|
73 N 5 XY 0.000000 0.000000 0.000000 0.000000
|
|
74 N 5 XZ -0.368202 -0.650032 -0.014489 0.705388
|
|
75 N 5 YZ 0.000000 0.000000 0.000000 0.000000
|
|
76 N 6 S -0.067775 -0.132555 -0.168586 -0.056688
|
|
77 N 6 S -0.063034 -0.257147 -0.258364 -0.021818
|
|
78 N 6 S 1.577235 0.527542 1.524522 1.814924
|
|
79 N 6 X 0.022063 -0.044554 -0.167920 0.116965
|
|
80 N 6 Y 0.000000 0.000000 0.000000 0.000000
|
|
81 N 6 Z 0.291513 0.017005 0.338199 0.005794
|
|
82 N 6 X -0.296094 0.476710 -0.196353 0.309371
|
|
83 N 6 Y 0.000000 0.000000 0.000000 0.000000
|
|
84 N 6 Z 1.414719 -0.977542 1.286687 0.331737
|
|
85 N 6 XX -0.518877 0.242501 -0.531898 -0.212299
|
|
86 N 6 YY -0.166700 -0.140407 -0.317283 -0.295865
|
|
87 N 6 ZZ 0.685577 -0.102094 0.849181 0.508163
|
|
88 N 6 XY 0.000000 0.000000 0.000000 0.000000
|
|
89 N 6 XZ 0.368202 -0.650032 -0.014489 -0.705388
|
|
90 N 6 YZ 0.000000 0.000000 0.000000 0.000000
|
|
91 H 7 S -0.176177 0.000000 0.000000 0.601887
|
|
92 H 7 S 0.033222 0.000000 0.000000 0.237514
|
|
93 H 7 X 0.000000 0.208224 0.343929 0.000000
|
|
94 H 7 Y 0.000000 0.000000 0.000000 0.000000
|
|
95 H 7 Z 0.273870 0.000000 0.000000 -0.289250
|
|
96 H 8 S 0.176177 0.000000 0.000000 -0.601887
|
|
97 H 8 S -0.033222 0.000000 0.000000 -0.237514
|
|
98 H 8 X 0.000000 -0.208224 -0.343929 0.000000
|
|
99 H 8 Y 0.000000 0.000000 0.000000 0.000000
|
|
100 H 8 Z 0.273870 0.000000 0.000000 -0.289250
|
|
...... END OF RHF CALCULATION ......
|
|
STEP CPU TIME = 1.12 TOTAL CPU TIME = 2.9 ( 0.0 MIN)
|
|
TOTAL WALL CLOCK TIME= 3.1 SECONDS, CPU UTILIZATION IS 93.27%
|
|
|
|
----------------------------------------------------------------
|
|
PROPERTY VALUES FOR THE RHF SELF-CONSISTENT FIELD WAVEFUNCTION
|
|
----------------------------------------------------------------
|
|
|
|
---------------------------------------
|
|
MULLIKEN AND LOWDIN POPULATION ANALYSES
|
|
---------------------------------------
|
|
|
|
----- POPULATIONS IN EACH AO -----
|
|
MULLIKEN LOWDIN
|
|
1 C 1 S 2.00357 1.87212
|
|
2 C 1 S 0.69386 0.49894
|
|
3 C 1 S 0.31939 0.27210
|
|
4 C 1 X 0.71086 0.63532
|
|
5 C 1 Y 0.51841 0.47188
|
|
6 C 1 Z 0.74891 0.66747
|
|
7 C 1 X 0.06432 0.27391
|
|
8 C 1 Y 0.37975 0.41107
|
|
9 C 1 Z 0.17843 0.32761
|
|
10 C 1 XX 0.03638 0.22657
|
|
11 C 1 YY 0.02501 0.08322
|
|
12 C 1 ZZ 0.01928 0.20715
|
|
13 C 1 XY 0.04106 0.04264
|
|
14 C 1 XZ 0.00895 0.08655
|
|
15 C 1 YZ 0.00000 0.01331
|
|
16 C 2 S 2.00357 1.87212
|
|
17 C 2 S 0.69386 0.49894
|
|
18 C 2 S 0.31939 0.27210
|
|
19 C 2 X 0.71086 0.63532
|
|
20 C 2 Y 0.51841 0.47188
|
|
21 C 2 Z 0.74891 0.66747
|
|
22 C 2 X 0.06432 0.27391
|
|
23 C 2 Y 0.37975 0.41107
|
|
24 C 2 Z 0.17843 0.32761
|
|
25 C 2 XX 0.03638 0.22657
|
|
26 C 2 YY 0.02501 0.08322
|
|
27 C 2 ZZ 0.01928 0.20715
|
|
28 C 2 XY 0.04106 0.04264
|
|
29 C 2 XZ 0.00895 0.08655
|
|
30 C 2 YZ 0.00000 0.01331
|
|
31 N 3 S 2.00329 1.89829
|
|
32 N 3 S 0.80720 0.59132
|
|
33 N 3 S 0.79819 0.40889
|
|
34 N 3 X 0.93105 0.86920
|
|
35 N 3 Y 0.54996 0.50326
|
|
36 N 3 Z 0.74865 0.68636
|
|
37 N 3 X 0.51506 0.54944
|
|
38 N 3 Y 0.46709 0.49282
|
|
39 N 3 Z 0.28502 0.39967
|
|
40 N 3 XX 0.02129 0.18317
|
|
41 N 3 YY 0.00882 0.15392
|
|
42 N 3 ZZ 0.00785 0.20113
|
|
43 N 3 XY 0.01511 0.00995
|
|
44 N 3 XZ 0.00953 0.03613
|
|
45 N 3 YZ 0.00000 0.01685
|
|
46 N 4 S 2.00329 1.89829
|
|
47 N 4 S 0.80720 0.59132
|
|
48 N 4 S 0.79819 0.40889
|
|
49 N 4 X 0.93105 0.86920
|
|
50 N 4 Y 0.54996 0.50326
|
|
51 N 4 Z 0.74865 0.68636
|
|
52 N 4 X 0.51506 0.54944
|
|
53 N 4 Y 0.46709 0.49282
|
|
54 N 4 Z 0.28502 0.39967
|
|
55 N 4 XX 0.02129 0.18317
|
|
56 N 4 YY 0.00882 0.15392
|
|
57 N 4 ZZ 0.00785 0.20113
|
|
58 N 4 XY 0.01511 0.00995
|
|
59 N 4 XZ 0.00953 0.03613
|
|
60 N 4 YZ 0.00000 0.01685
|
|
61 N 5 S 2.00329 1.89829
|
|
62 N 5 S 0.80720 0.59132
|
|
63 N 5 S 0.79819 0.40889
|
|
64 N 5 X 0.93105 0.86920
|
|
65 N 5 Y 0.54996 0.50326
|
|
66 N 5 Z 0.74865 0.68636
|
|
67 N 5 X 0.51506 0.54944
|
|
68 N 5 Y 0.46709 0.49282
|
|
69 N 5 Z 0.28502 0.39967
|
|
70 N 5 XX 0.02129 0.18317
|
|
71 N 5 YY 0.00882 0.15392
|
|
72 N 5 ZZ 0.00785 0.20113
|
|
73 N 5 XY 0.01511 0.00995
|
|
74 N 5 XZ 0.00953 0.03613
|
|
75 N 5 YZ 0.00000 0.01685
|
|
76 N 6 S 2.00329 1.89829
|
|
77 N 6 S 0.80720 0.59132
|
|
78 N 6 S 0.79819 0.40889
|
|
79 N 6 X 0.93105 0.86920
|
|
80 N 6 Y 0.54996 0.50326
|
|
81 N 6 Z 0.74865 0.68636
|
|
82 N 6 X 0.51506 0.54944
|
|
83 N 6 Y 0.46709 0.49282
|
|
84 N 6 Z 0.28502 0.39967
|
|
85 N 6 XX 0.02129 0.18317
|
|
86 N 6 YY 0.00882 0.15392
|
|
87 N 6 ZZ 0.00785 0.20113
|
|
88 N 6 XY 0.01511 0.00995
|
|
89 N 6 XZ 0.00953 0.03613
|
|
90 N 6 YZ 0.00000 0.01685
|
|
91 H 7 S 0.75790 0.60662
|
|
92 H 7 S 0.12568 0.23007
|
|
93 H 7 X 0.00256 0.00947
|
|
94 H 7 Y 0.00477 0.01533
|
|
95 H 7 Z 0.02474 0.04782
|
|
96 H 8 S 0.75790 0.60662
|
|
97 H 8 S 0.12568 0.23007
|
|
98 H 8 X 0.00256 0.00947
|
|
99 H 8 Y 0.00477 0.01533
|
|
100 H 8 Z 0.02474 0.04782
|
|
|
|
----- MULLIKEN ATOMIC OVERLAP POPULATIONS -----
|
|
(OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2)
|
|
|
|
1 2 3 4 5
|
|
|
|
1 4.4691822
|
|
2 -0.0234854 4.4691822
|
|
3 0.5215605 -0.0825745 6.4615786
|
|
4 0.5215605 -0.0825745 -0.0487364 6.4615786
|
|
5 -0.0825745 0.5215605 0.3492633 -0.0111875 6.4615786
|
|
6 -0.0825745 0.5215605 -0.0111875 0.3492633 -0.0487364
|
|
7 0.4251086 -0.0006020 -0.0248273 -0.0248273 0.0030085
|
|
8 -0.0006020 0.4251086 0.0030085 0.0030085 -0.0248273
|
|
|
|
6 7 8
|
|
|
|
6 6.4615786
|
|
7 0.0030085 0.5347645
|
|
8 -0.0248273 0.0000212 0.5347645
|
|
|
|
TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS
|
|
ATOM MULL.POP. CHARGE LOW.POP. CHARGE
|
|
1 C 5.748175 0.251825 6.089844 -0.089844
|
|
2 C 5.748175 0.251825 6.089844 -0.089844
|
|
3 N 7.168085 -0.168085 7.000420 -0.000420
|
|
4 N 7.168085 -0.168085 7.000420 -0.000420
|
|
5 N 7.168085 -0.168085 7.000420 -0.000420
|
|
6 N 7.168085 -0.168085 7.000420 -0.000420
|
|
7 H 0.915655 0.084345 0.909316 0.090684
|
|
8 H 0.915655 0.084345 0.909316 0.090684
|
|
|
|
MULLIKEN SPHERICAL HARMONIC POPULATIONS
|
|
ATOM S P D F G H I TOTAL
|
|
1 C 3.02 2.60 0.13 0.00 0.00 0.00 0.00 5.75
|
|
2 C 3.02 2.60 0.13 0.00 0.00 0.00 0.00 5.75
|
|
3 N 3.61 3.50 0.06 0.00 0.00 0.00 0.00 7.17
|
|
4 N 3.61 3.50 0.06 0.00 0.00 0.00 0.00 7.17
|
|
5 N 3.61 3.50 0.06 0.00 0.00 0.00 0.00 7.17
|
|
6 N 3.61 3.50 0.06 0.00 0.00 0.00 0.00 7.17
|
|
7 H 0.88 0.03 0.00 0.00 0.00 0.00 0.00 0.92
|
|
8 H 0.88 0.03 0.00 0.00 0.00 0.00 0.00 0.92
|
|
|
|
-------------------------------
|
|
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 2.521 0.090 1 3 1.336 1.475 1 4 1.336 1.475
|
|
1 7 1.078 0.981 2 5 1.336 1.475 2 6 1.336 1.475
|
|
2 8 1.078 0.981 3 5 1.323 1.374 3 6 2.730 0.098
|
|
4 5 2.730 0.098 4 6 1.323 1.374
|
|
|
|
TOTAL BONDED FREE
|
|
ATOM VALENCE VALENCE VALENCE
|
|
1 C 4.023 4.023 0.000
|
|
2 C 4.023 4.023 0.000
|
|
3 N 2.958 2.958 0.000
|
|
4 N 2.958 2.958 -0.000
|
|
5 N 2.958 2.958 0.000
|
|
6 N 2.958 2.958 -0.000
|
|
7 H 0.993 0.993 0.000
|
|
8 H 0.993 0.993 0.000
|
|
|
|
---------------------
|
|
ELECTROSTATIC MOMENTS
|
|
---------------------
|
|
|
|
POINT 1 X Y Z (BOHR) CHARGE
|
|
0.000000 0.000000 0.000000 0.00 (A.U.)
|
|
DX DY DZ /D/ (DEBYE)
|
|
0.000000 0.000000 -0.000000 0.000000
|
|
...... END OF PROPERTY EVALUATION ......
|
|
STEP CPU TIME = 0.02 TOTAL CPU TIME = 2.9 ( 0.0 MIN)
|
|
TOTAL WALL CLOCK TIME= 3.2 SECONDS, CPU UTILIZATION IS 93.02%
|
|
|
|
---------------------------
|
|
COUPLED CLUSTER CALCULATION
|
|
---------------------------
|
|
CCTYP =CR-CC(Q)
|
|
TOTAL NUMBER OF MOS = 94
|
|
NUMBER OF OCCUPIED MOS = 21
|
|
NUMBER OF FROZEN CORE MOS = 6
|
|
NUMBER OF FROZEN VIRTUAL MOS = 0
|
|
MAXIMUM CC ITERATIONS = 30
|
|
MAXIMUM DIIS ITERATIONS = 5
|
|
CONVERGENCE CRITERION FOR CC = 7
|
|
AMPLITUDE ACCURACY THRESHOLD = 0.0E+00
|
|
|
|
--------------------------------------------
|
|
PARTIAL TWO ELECTRON INTEGRAL TRANSFORMATION
|
|
--------------------------------------------
|
|
|
|
NUMBER OF CORE MOLECULAR ORBITALS = 6
|
|
NUMBER OF OCCUPIED MOLECULAR ORBITALS = 94
|
|
TOTAL NUMBER OF MOLECULAR ORBITALS = 94
|
|
TOTAL NUMBER OF ATOMIC ORBITALS = 100
|
|
THRESHOLD FOR KEEPING TRANSFORMED 2E- INTEGRALS = 1.000E-09
|
|
AO INTEGRALS WILL BE READ IN FROM DISK...
|
|
EVALUATING THE FROZEN CORE ENERGY...
|
|
----- FROZEN CORE ENERGY = -348.3440363550
|
|
|
|
PLAN A: REQUIREMENTS FOR FULLY IN-MEMORY TRANSFORMATION:
|
|
# OF WORDS AVAILABLE = 40000000
|
|
# OF WORDS NEEDED = 44550202
|
|
|
|
PLAN B: REQUIREMENTS FOR THE SEGMENTED TRANSFORMATION:
|
|
MINIMUM= 615202 WORDS FOR 1 MOLECULAR ORBITAL PER PASS
|
|
MAXIMUM= 44550202 WORDS FOR ALL MOLECULAR ORBITALS IN 1 PASS
|
|
( 505000 EXTRA WORDS INCLUDES 1 EXTRA ORBITAL/PASS)
|
|
THIS RUN USES= 22330202 WORDS,
|
|
DISTRIBUTING 2 PASSES EACH CONTAINING 44 ORBITALS OVER 1 PROCESSORS.
|
|
|
|
CHOOSING SEGMENTED PARTIAL TRANSFORMATION...
|
|
PASS # 1 TOOK 1.71 SECONDS.
|
|
PASS # 2 TOOK 2.16 SECONDS.
|
|
TOTAL NUMBER OF TRANSFORMED 2E- INTEGRALS KEPT = 992829
|
|
... END OF INTEGRAL TRANSFORMATION ...
|
|
STEP CPU TIME = 3.97 TOTAL CPU TIME = 6.9 ( 0.1 MIN)
|
|
TOTAL WALL CLOCK TIME= 7.2 SECONDS, CPU UTILIZATION IS 96.10%
|
|
|
|
-----------------------
|
|
COUPLED-CLUSTER PROGRAM
|
|
-----------------------
|
|
|
|
-------------------------------------------------------
|
|
P.PIECUCH, S.A.KUCHARSKI, M.WLOCH, K.KOWALSKI, M.MUSIAL
|
|
-------------------------------------------------------
|
|
|
|
*****************************************************************
|
|
THE FOLLOWING PAPERS SHOULD BE CITED WHEN USING COUPLED-CLUSTER
|
|
OPTIONS:
|
|
|
|
CCTYP = LCCD, CCD, CCSD, CCSD(T)
|
|
P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL,
|
|
COMP. PHYS. COMMUN. 149, 71-96 (2002).
|
|
|
|
CCTYP = R-CC, CR-CC, CCSD(TQ), CR-CC(Q)
|
|
P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL,
|
|
COMP. PHYS. COMMUN. 149, 71-96 (2002);
|
|
K. KOWALSKI AND P. PIECUCH, J. CHEM. PHYS. 113, 18-35 (2000);
|
|
K. KOWALSKI AND P. PIECUCH, J. CHEM. PHYS. 113, 5644-5652 (2000).
|
|
|
|
CCTYP = EOM-CCSD, CR-EOM
|
|
P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL,
|
|
COMP. PHYS. COMMUN. 149, 71-96 (2002);
|
|
K. KOWALSKI AND P. PIECUCH, J. CHEM. PHYS. 120, 1715-1738 (2004);
|
|
M. WLOCH, J.R. GOUR, K. KOWALSKI, AND P. PIECUCH,
|
|
J. CHEM. PHYS. 122, 214107-1 - 214107-15 (2005).
|
|
|
|
CCTYP = CR-CCL
|
|
P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL,
|
|
COMP. PHYS. COMMUN. 149, 71-96 (2002);
|
|
P. PIECUCH AND M. WLOCH, J. CHEM. PHYS. 123,
|
|
224105-1 - 224105-10 (2005).
|
|
|
|
CCTYP = CR-EOML
|
|
P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL,
|
|
COMP. PHYS. COMMUN. 149, 71-96 (2002);
|
|
P. PIECUCH, J. R. GOUR, AND M. WLOCH,
|
|
INT. J. QUANTUM CHEM. 109, 3268-3304 (2009);
|
|
K. KOWALSKI AND P. PIECUCH,
|
|
J. CHEM. PHYS. 120, 1715-1738 (2004).
|
|
|
|
IN ADDITION, THE USE OF CCPRP=.TRUE. IN $CCINP AND/OR THE USE
|
|
OF CCPRPE=.TRUE. IN $EOMINP SHOULD REFERENCE
|
|
|
|
M. WLOCH, J.R. GOUR, K. KOWALSKI, AND P. PIECUCH,
|
|
J. CHEM. PHYS. 122, 214107-1 - 214107-15 (2005).
|
|
*****************************************************************
|
|
|
|
|
|
THE FOLLOWING CALCULATIONS WILL BE PERFORMED:
|
|
CCSD
|
|
CCSD[T]
|
|
CCSD(T)
|
|
R-CCSD[T]
|
|
R-CCSD(T)
|
|
CR-CCSD[T]
|
|
CR-CCSD(T)
|
|
|
|
THE FOLLOWING ENERGY WILL BE CONSIDERED THE HIGHEST LEVEL: CR-CC(Q)
|
|
THE AVAILABLE REPLICATED MEMORY IS 40000000 WORDS.
|
|
CONVERGENCE THRESHOLD: 1.0E-07
|
|
MAXIMUM NUMBER OF ITERATIONS: 30
|
|
|
|
MEMORY TO BE USED IN CC INTEGRAL SORTING IS 28817258 WORDS.
|
|
THE MINIMUM MEMORY TO ACCOMPLISH SORTING IS 6254272 WORDS.
|
|
992829 NON-ZERO TRANSFORMED 2E- INTEGRALS WERE SORTED INTO FILE 72:
|
|
1138 [IJ|KL] TYPE, 17928 [AJ|KL] TYPE,
|
|
43316 [AB|IJ] TYPE, 79278 [IA|BJ] TYPE,
|
|
382425 [AB|CI] TYPE, 468744 [AB|CD] TYPE.
|
|
TRANSFORMED INTEGRAL FILE 9 WAS READ 3 TIMES.
|
|
....... DONE WITH CC INTEGRAL PREPARATION .......
|
|
STEP CPU TIME = 0.88 TOTAL CPU TIME = 7.8 ( 0.1 MIN)
|
|
TOTAL WALL CLOCK TIME= 8.1 SECONDS, CPU UTILIZATION IS 96.41%
|
|
|
|
MEMORY REQUIRED FOR THE CCSD ITERATIONS IS 11326211 WORDS.
|
|
ITER: 1 CCSD CORR. ENERGY: -0.8721267309 CONV.: 2.5496E-02
|
|
ITER: 2 CCSD CORR. ENERGY: -0.8982635395 CONV.: -1.2789E-02
|
|
ITER: 3 CCSD CORR. ENERGY: -0.8980133318 CONV.: -3.7722E-03
|
|
ITER: 4 CCSD CORR. ENERGY: -0.9006026536 CONV.: 2.1932E-02
|
|
ITER: 5 CCSD CORR. ENERGY: -0.9007426788 CONV.: 2.1572E-02
|
|
ITER: 6 CCSD CORR. ENERGY: -0.9024340464 CONV.: 1.7113E-02
|
|
ITER: 7 CCSD CORR. ENERGY: -0.9081073167 CONV.: 2.3001E-03
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ITER: 8 CCSD CORR. ENERGY: -0.9091200458 CONV.: 4.2159E-04
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ITER: 9 CCSD CORR. ENERGY: -0.9090880531 CONV.: 1.1930E-04
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ITER: 10 CCSD CORR. ENERGY: -0.9091035703 CONV.: 7.1688E-05
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ITER: 11 CCSD CORR. ENERGY: -0.9090995278 CONV.: 1.7840E-05
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ITER: 12 CCSD CORR. ENERGY: -0.9091015101 CONV.: -4.5364E-06
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ITER: 13 CCSD CORR. ENERGY: -0.9091009280 CONV.: 2.1757E-06
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ITER: 14 CCSD CORR. ENERGY: -0.9091009680 CONV.: -6.4572E-07
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ITER: 15 CCSD CORR. ENERGY: -0.9091008842 CONV.: 3.1665E-07
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ITER: 16 CCSD CORR. ENERGY: -0.9091009136 CONV.: -1.0511E-07
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ITER: 17 CCSD CORR. ENERGY: -0.9091009217 CONV.: 4.4808E-08
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ITER: 18 CCSD CORR. ENERGY: -0.9091009252 CONV.: 4.4808E-08
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|
|
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THE CCSD ITERATIONS HAVE CONVERGED
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|
|
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MBPT(2) CORRELATION ENERGY: -0.8959229380
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CCSD CORRELATION ENERGY: -0.9091009252
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|
|
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T1 DIAGNOSTIC = 0.01224811
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NORM OF THE T1 VECTOR= 0.06708568
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NORM OF THE T2 VECTOR= 0.52012465
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|
|
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THE FIVE LARGEST T1 AMPLITUDES ARE:
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T1 AMPLITUDE IS 0.027516 FOR I= 19 -> A= 45
|
|
T1 AMPLITUDE IS -0.019864 FOR I= 20 -> A= 34
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T1 AMPLITUDE IS 0.017489 FOR I= 21 -> A= 32
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T1 AMPLITUDE IS -0.016810 FOR I= 16 -> A= 29
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T1 AMPLITUDE IS -0.015043 FOR I= 20 -> A= 53
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|
|
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THE FIVE LARGEST SPIN-UNIQUE T2 AMPLITUDES ARE:
|
|
T2 AMPLITUDE IS -0.099768 FOR I,J= 19 19 -> A,B= 22 22
|
|
T2 AMPLITUDE IS -0.083737 FOR I,J= 20 20 -> A,B= 23 23
|
|
T2 AMPLITUDE IS -0.061527 FOR I,J= 20 19 -> A,B= 22 23
|
|
T2 AMPLITUDE IS -0.049201 FOR I,J= 20 20 -> A,B= 22 22
|
|
T2 AMPLITUDE IS 0.046916 FOR I,J= 15 19 -> A,B= 22 26
|
|
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 = 42.26 TOTAL CPU TIME = 50.0 ( 0.8 MIN)
|
|
TOTAL WALL CLOCK TIME= 50.6 SECONDS, CPU UTILIZATION IS 98.95%
|
|
|
|
MEMORY REQUIRED FOR NONITERATIVE TRIPLES (T3WT2 ) IS 9259904 WORDS.
|
|
MEMORY REQUIRED FOR NONITERATIVE TRIPLES (INTQUA ) IS 7424392 WORDS.
|
|
MEMORY REQUIRED FOR NONITERATIVE TRIPLES (INTRIPL) IS 13259647 WORDS.
|
|
MEMORY REQUIRED FOR NONITERATIVE TRIPLES (INTRIP ) IS 7670767 WORDS.
|
|
THERE IS ENOUGH MEMORY TO RUN THE MORE EFFICIENT INTRIPL INSTEAD OF INTRIP.
|
|
MEMORY REQUIRED FOR NONITERATIVE TRIPLES (INTRIH ) IS 7917142 WORDS.
|
|
MEMORY USAGE BY WDEX: 7424392 NEEDED, 39999912 AVAILABLE
|
|
MEMORY USAGE BY INTQUAT2: 9822442 NEEDED, 39999912 AVAILABLE
|
|
MEMORY REQUIRED FOR NONITERATIVE TRIPLES (T3WT2N ) IS 9258809 WORDS.
|
|
MEMORY REQUIRED FOR NONITERATIVE TRIPLES (INTRIP ) IS 7669672 WORDS.
|
|
MEMORY REQUIRED FOR NONITERATIVE TRIPLES (INTRIH ) IS 7916047 WORDS.
|
|
MEMORY REQUIRED FOR NONITERATIVE TRIPLES (T3WT2N ) IS 9258809 WORDS.
|
|
MEMORY REQUIRED FOR NONITERATIVE TRIPLES (T3SQTOT) IS 2788162 WORDS.
|
|
MEMORY USAGE BY RANK1: 3986092 NEEDED, 39999912 AVAILABLE
|
|
MEMORY USAGE BY T2HPT2: 10791225 NEEDED, 39999912 AVAILABLE
|
|
MEMORY USAGE BY T2PPT2: 9592200 NEEDED, 39999912 AVAILABLE
|
|
MEMORY USAGE BY T2HHT3: 6105750 NEEDED, 39999912 AVAILABLE
|
|
MEMORY USAGE BY T2WWT3: 10822442 NEEDED, 39999912 AVAILABLE
|
|
MEMORY REQUIRED FOR COMPLETELY RENOR. QUADS.17985375 WORDS
|
|
|
|
SUMMARY OF RESULTS
|
|
|
|
REFERENCE ENERGY: -294.6157430948
|
|
MBPT(2) ENERGY: -295.5116660328 CORR.E= -0.8959229380
|
|
CCSD ENERGY: -295.5248440201 CORR.E= -0.9091009252
|
|
CCSD[T] ENERGY: -295.5693130530 CORR.E= -0.9535699581
|
|
CCSD(T) ENERGY: -295.5679912846 CORR.E= -0.9522481897
|
|
R-CCSD[T] ENERGY: -295.5578922308 CORR.E= -0.9421491360
|
|
R-CCSD(T) ENERGY: -295.5568707452 CORR.E= -0.9411276503
|
|
CR-CCSD[T] ENERGY: -295.5543222037 CORR.E= -0.9385791089
|
|
CR-CCSD(T) ENERGY: -295.5533583992 CORR.E= -0.9376153043
|
|
|
|
R-CCSD[T] DENOMINATOR 1.3455806495
|
|
R-CCSD(T) DENOMINATOR 1.3472268670
|
|
|
|
CCSD(TQ),B ENERGY: -295.5686908730 CORR.E= -0.9529477782
|
|
R1-CCSD(TQ),A ENERGY: -295.5562110279 CORR.E= -0.9404679331
|
|
R1-CCSD(TQ),B ENERGY: -295.5562385916 CORR.E= -0.9404954968
|
|
R2-CCSD(TQ),A ENERGY: -295.5570183181 CORR.E= -0.9412752232
|
|
R2-CCSD(TQ),B ENERGY: -295.5567022411 CORR.E= -0.9409591463
|
|
CR-CCSD(TQ),A ENERGY: -295.5570211657 CORR.E= -0.9412780709
|
|
CR-CCSD(TQ),B ENERGY: -295.5567570668 CORR.E= -0.9410139720
|
|
|
|
CCSD(TQ),A DENOMINATOR 1.3943019052
|
|
CCSD(TQ),B DENOMINATOR 1.3966380413
|
|
|
|
THE FOLLOWING METHOD AND ENERGY WILL BE CONSIDERED THE HIGHEST LEVEL RESULT:
|
|
COUPLED-CLUSTER ENERGY E( CR-CC(Q)) = -295.5567570668
|
|
|
|
..... DONE WITH CC NON-ITERATIVE TRIPLES CORRECTIONS .....
|
|
STEP CPU TIME = 834.57 TOTAL CPU TIME = 884.6 ( 14.7 MIN)
|
|
TOTAL WALL CLOCK TIME= 891.4 SECONDS, CPU UTILIZATION IS 99.23%
|
|
28817346 WORDS OF DYNAMIC MEMORY USED
|
|
EXECUTION OF GAMESS TERMINATED NORMALLY Mon Jul 26 16:27:16 2021
|
|
DDI: 263640 bytes (0.3 MB / 0 MWords) used by master data server.
|
|
|
|
----------------------------------------
|
|
CPU timing information for all processes
|
|
========================================
|
|
0: 842.383 + 42.242 = 884.626
|
|
----------------------------------------
|
|
ddikick.x: exited gracefully.
|
|
----- accounting info -----
|
|
Files used on the master node compute-1-3.local were:
|
|
-rw-rw-r-- 1 scemama scemama 153893 Jul 26 16:12 /state/partition1/1174829/tetrazine.dat
|
|
-rw-rw-r-- 1 scemama scemama 914 Jul 26 16:12 /state/partition1/1174829/tetrazine.F05
|
|
-rw-rw-r-- 1 scemama scemama 75426704 Jul 26 16:12 /state/partition1/1174829/tetrazine.F08
|
|
-rw-rw-r-- 1 scemama scemama 12092408 Jul 26 16:12 /state/partition1/1174829/tetrazine.F09
|
|
-rw-rw-r-- 1 scemama scemama 2290400 Jul 26 16:27 /state/partition1/1174829/tetrazine.F10
|
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-rw-rw-r-- 1 scemama scemama 813600 Jul 26 16:21 /state/partition1/1174829/tetrazine.F41
|
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-rw-rw-r-- 1 scemama scemama 42632 Jul 26 16:21 /state/partition1/1174829/tetrazine.F42
|
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-rw-rw-r-- 1 scemama scemama 4316490000 Jul 26 16:26 /state/partition1/1174829/tetrazine.F43
|
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-rw-rw-r-- 1 scemama scemama 59651200 Jul 26 16:21 /state/partition1/1174829/tetrazine.F61
|
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-rw-rw-r-- 1 scemama scemama 2849792 Jul 26 16:13 /state/partition1/1174829/tetrazine.F70
|
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-rw-rw-r-- 1 scemama scemama 96009600 Jul 26 16:13 /state/partition1/1174829/tetrazine.F71
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-rw-rw-r-- 1 scemama scemama 697118464 Jul 26 16:12 /state/partition1/1174829/tetrazine.F72
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-rw-rw-r-- 1 scemama scemama 35040 Jul 26 16:13 /state/partition1/1174829/tetrazine.F73
|
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-rw-rw-r-- 1 scemama scemama 67145400 Jul 26 16:13 /state/partition1/1174829/tetrazine.F74
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-rw-rw-r-- 1 scemama scemama 4139140880 Jul 26 16:14 /state/partition1/1174829/tetrazine.F75
|
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-rw-rw-r-- 1 scemama scemama 7884000 Jul 26 16:14 /state/partition1/1174829/tetrazine.F76
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-rw-rw-r-- 1 scemama scemama 186728160 Jul 26 16:14 /state/partition1/1174829/tetrazine.F77
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-rw-rw-r-- 1 scemama scemama 76737600 Jul 26 16:21 /state/partition1/1174829/tetrazine.F79
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-rw-rw-r-- 1 scemama scemama 1215000 Jul 26 16:13 /state/partition1/1174829/tetrazine.F85
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-rw-rw-r-- 1 scemama scemama 227185928 Jul 26 16:21 /state/partition1/1174829/tetrazine.F86
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