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2756 lines
170 KiB
Plaintext
2756 lines
170 KiB
Plaintext
----- GAMESS execution script 'rungms' -----
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This job is running on host quad7
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under operating system Linux at Wed Nov 15 13:27:29 CET 2017
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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/sda1 1922860892 1593693036 231492132 88% /scr
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GAMESS temporary binary files will be written to /scr/giner
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GAMESS supplementary output files will be written to /scr/giner
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Copying input file ROHF_Ag.inp to your run's scratch directory...
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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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/opt/gamess/gamess.00.x ROHF_Ag
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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 LINUX 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 Wed Nov 15 13:27:29 2017
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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
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INPUT CARD> COORD= UNIQUE UNITS= BOHR
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INPUT CARD> RUNTYP= ENERGY
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INPUT CARD> SCFTYP= ROHF
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INPUT CARD> CITYP= NONE
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INPUT CARD> MULT= 2
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INPUT CARD> ICHARG= +2
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INPUT CARD> MAXIT=200
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INPUT CARD> ISPHER=1
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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=350000000
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INPUT CARD> MEMDDI=200
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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=MOREAD
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INPUT CARD> NORB=87
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INPUT CARD> $END
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INPUT CARD> NORDER=1
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INPUT CARD> IORDER(34)=31
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INPUT CARD> IORDER(31)=34
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INPUT CARD>
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INPUT CARD> $SCF
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INPUT CARD> DAMP=.F. SOSCF=.F. DEM=.F. SHIFT=.T.
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INPUT CARD> DIRSCF=.F. EXTRAP=.F. DIIS=.T. NOCONV=.F.
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INPUT CARD> COUPLE=.F. RSTRCT=.T.
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INPUT CARD> $END
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INPUT CARD>
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INPUT CARD> $TRANS
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INPUT CARD> DIRTRF=.FALSE.
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INPUT CARD> AOINTS=DIST
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INPUT CARD> $END
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INPUT CARD>
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INPUT CARD> $MCSCF
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INPUT CARD> FOCAS=.F. SOSCF=.F. FULLNR=.T.
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INPUT CARD> CISTEP=GUGA EKT=.F. QUAD=.F. JACOBI=.f.
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INPUT CARD> MAXIT=1000
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INPUT CARD> $END
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INPUT CARD>
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INPUT CARD> $DRT
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INPUT CARD> NMCC=21 NDOC=10 NALP=1 NVAL=4 NEXT=0 ISTSYM=1
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INPUT CARD> GROUP=C1
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INPUT CARD> IEXCIT=2
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INPUT CARD> MXNINT=6000000
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INPUT CARD> NPRT=2
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INPUT CARD> $END
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INPUT CARD>
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350000000 WORDS OF MEMORY AVAILABLE
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BASIS OPTIONS
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-------------
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GBASIS=N31 IGAUSS= 6 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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BLALA
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THE POINT GROUP OF THE MOLECULE IS DN
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THE ORDER OF THE PRINCIPAL AXIS IS 2
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ATOM ATOMIC COORDINATES (BOHR)
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CHARGE X Y Z
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CU 29.0 0.0000000000 0.0000000000 0.0000000000
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N 7.0 -2.6951374965 0.0000000000 2.6951374965
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N 7.0 2.6951374965 0.0000000000 -2.6951374965
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N 7.0 -2.6951374965 0.0000000000 -2.6951374965
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N 7.0 2.6951374965 0.0000000000 2.6951374965
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H 1.0 -3.2517012440 -1.7594000000 3.2517012440
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H 1.0 3.2517012440 -1.7594000000 -3.2517012440
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H 1.0 -3.2517012440 1.7594000000 -3.2517012440
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H 1.0 3.2517012440 1.7594000000 3.2517012440
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H 1.0 -4.3293319785 0.8793000000 2.1740705094
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H 1.0 4.3293319785 0.8793000000 -2.1740705094
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H 1.0 -4.3293319785 -0.8793000000 -2.1740705094
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H 1.0 4.3293319785 -0.8793000000 2.1740705094
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H 1.0 -2.1740705094 0.8793000000 4.3293319785
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H 1.0 2.1740705094 0.8793000000 -4.3293319785
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H 1.0 -2.1740705094 -0.8793000000 -4.3293319785
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H 1.0 2.1740705094 -0.8793000000 4.3293319785
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INTERNUCLEAR DISTANCES (ANGS.)
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------------------------------
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1 CU 2 N 3 N 4 N 5 N
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1 CU 0.0000000 2.0169591 * 2.0169591 * 2.0169591 * 2.0169591 *
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2 N 2.0169591 * 0.0000000 4.0339182 2.8524109 * 2.8524109 *
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3 N 2.0169591 * 4.0339182 0.0000000 2.8524109 * 2.8524109 *
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4 N 2.0169591 * 2.8524109 * 2.8524109 * 0.0000000 4.0339182
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5 N 2.0169591 * 2.8524109 * 2.8524109 * 4.0339182 0.0000000
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6 H 2.6054987 * 1.0199560 * 4.5467773 3.2949579 3.2949579
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7 H 2.6054987 * 4.5467773 1.0199560 * 3.2949579 3.2949579
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8 H 2.6054987 * 3.2949579 3.2949579 1.0199560 * 4.5467773
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9 H 2.6054987 * 3.2949579 3.2949579 4.5467773 1.0199560 *
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10 H 2.6055124 * 1.0199912 * 4.5467852 2.7574627 * 3.7563330
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11 H 2.6055124 * 4.5467852 1.0199912 * 3.7563330 2.7574627 *
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12 H 2.6055124 * 2.7574627 * 3.7563330 1.0199912 * 4.5467852
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13 H 2.6055124 * 3.7563330 2.7574627 * 4.5467852 1.0199912 *
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14 H 2.6055124 * 1.0199912 * 4.5467852 3.7563330 2.7574627 *
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15 H 2.6055124 * 4.5467852 1.0199912 * 2.7574627 * 3.7563330
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16 H 2.6055124 * 3.7563330 2.7574627 * 1.0199912 * 4.5467852
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17 H 2.6055124 * 2.7574627 * 3.7563330 4.5467852 1.0199912 *
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6 H 7 H 8 H 9 H 10 H
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1 CU 2.6054987 * 2.6054987 * 2.6054987 * 2.6054987 * 2.6055124 *
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2 N 1.0199560 * 4.5467773 3.2949579 3.2949579 1.0199912 *
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3 N 4.5467773 1.0199560 * 3.2949579 3.2949579 4.5467852
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4 N 3.2949579 3.2949579 1.0199560 * 4.5467773 2.7574627 *
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5 N 3.2949579 3.2949579 4.5467773 1.0199560 * 3.7563330
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6 H 0.0000000 4.8669490 3.9129141 3.9129141 1.6124990 *
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7 H 4.8669490 0.0000000 3.9129141 3.9129141 5.1271186
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8 H 3.9129141 3.9129141 0.0000000 4.8669490 2.9640948 *
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9 H 3.9129141 3.9129141 4.8669490 0.0000000 4.0787151
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10 H 1.6124990 * 5.1271186 2.9640948 * 4.0787151 0.0000000
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11 H 5.1271186 1.6124990 * 4.0787151 2.9640948 * 5.1272549
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12 H 2.9640948 * 4.0787151 1.6124990 * 5.1271186 2.4820051 *
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13 H 4.0787151 2.9640948 * 5.1271186 1.6124990 * 4.6755179
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14 H 1.6124990 * 5.1271186 4.0787151 2.9640948 * 1.6129323 *
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15 H 5.1271186 1.6124990 * 2.9640948 * 4.0787151 4.8669490
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16 H 4.0787151 2.9640948 * 1.6124990 * 5.1271186 3.7430480
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17 H 2.9640948 * 4.0787151 5.1271186 1.6124990 * 3.7430480
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11 H 12 H 13 H 14 H 15 H
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1 CU 2.6055124 * 2.6055124 * 2.6055124 * 2.6055124 * 2.6055124 *
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2 N 4.5467852 2.7574627 * 3.7563330 1.0199912 * 4.5467852
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3 N 1.0199912 * 3.7563330 2.7574627 * 4.5467852 1.0199912 *
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4 N 3.7563330 1.0199912 * 4.5467852 3.7563330 2.7574627 *
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5 N 2.7574627 * 4.5467852 1.0199912 * 2.7574627 * 3.7563330
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6 H 5.1271186 2.9640948 * 4.0787151 1.6124990 * 5.1271186
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7 H 1.6124990 * 4.0787151 2.9640948 * 5.1271186 1.6124990 *
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8 H 4.0787151 1.6124990 * 5.1271186 4.0787151 2.9640948 *
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9 H 2.9640948 * 5.1271186 1.6124990 * 2.9640948 * 4.0787151
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10 H 5.1272549 2.4820051 * 4.6755179 1.6129323 * 4.8669490
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11 H 0.0000000 4.6755179 2.4820051 * 4.8669490 1.6129323 *
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12 H 4.6755179 0.0000000 5.1272549 3.7430480 3.7430480
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13 H 2.4820051 * 5.1272549 0.0000000 3.7430480 3.7430480
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14 H 4.8669490 3.7430480 3.7430480 0.0000000 5.1272549
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15 H 1.6129323 * 3.7430480 3.7430480 5.1272549 0.0000000
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16 H 3.7430480 1.6129323 * 4.8669490 4.6755179 2.4820051 *
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17 H 3.7430480 4.8669490 1.6129323 * 2.4820051 * 4.6755179
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16 H 17 H
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1 CU 2.6055124 * 2.6055124 *
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2 N 3.7563330 2.7574627 *
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3 N 2.7574627 * 3.7563330
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4 N 1.0199912 * 4.5467852
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5 N 4.5467852 1.0199912 *
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6 H 4.0787151 2.9640948 *
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7 H 2.9640948 * 4.0787151
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8 H 1.6124990 * 5.1271186
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9 H 5.1271186 1.6124990 *
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10 H 3.7430480 3.7430480
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11 H 3.7430480 3.7430480
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12 H 1.6129323 * 4.8669490
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13 H 4.8669490 1.6129323 *
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14 H 4.6755179 2.4820051 *
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15 H 2.4820051 * 4.6755179
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16 H 0.0000000 5.1272549
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17 H 5.1272549 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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CU
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1 S 1 76794.3800000 0.001748161083
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1 S 2 11530.7000000 0.013396020638
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1 S 3 2626.5750000 0.066108853150
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1 S 4 740.4903000 0.229826510951
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1 S 5 237.3528000 0.478767522812
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1 S 6 81.1581800 0.353073916823
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2 L 7 1610.8140000 0.002364054998 0.003963306847
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2 L 8 383.6367000 0.031536349971 0.031102228803
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2 L 9 124.1733000 0.126945199883 0.136134994761
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2 L 10 46.7467800 -0.022628399979 0.349291386558
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2 L 11 19.0656900 -0.619207999430 0.462477982202
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2 L 12 7.8715670 -0.458539299578 0.202010192226
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3 L 13 64.4573200 -0.004331075387 -0.007523724515
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3 L 14 21.8521200 0.074123076623 -0.029756868084
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3 L 15 9.4053430 0.254210822713 0.068496535589
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3 L 16 3.9991680 -0.287484325686 0.402714074065
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3 L 17 1.6702970 -0.729143665148 0.490848968389
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3 L 18 0.6596270 -0.211395118888 0.175926788670
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4 L 19 2.6000880 0.050275770029 -0.170291095031
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4 L 20 0.9630940 0.265004000152 0.093101327283
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4 L 21 0.1361610 -1.120155000642 0.981433571362
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5 L 22 0.0473320 1.000000000000 1.000000000000
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6 D 23 30.8534100 0.091999053845
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6 D 24 8.2649850 0.398502116657
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6 D 25 2.4953320 0.691789728916
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7 D 26 0.6676580 1.000000000000
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N
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17 S 27 4173.5114600 0.001834772160
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17 S 28 627.4579110 0.013994627002
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17 S 29 142.9020930 0.068586551812
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17 S 30 40.2343293 0.232240873040
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17 S 31 12.8202129 0.469069948082
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17 S 32 4.3904370 0.360455199063
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18 L 33 11.6263619 -0.114961181702 0.067579743878
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18 L 34 2.7162798 -0.169117478561 0.323907295893
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18 L 35 0.7722184 1.145851947027 0.740895139755
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19 L 36 0.2120315 1.000000000000 1.000000000000
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H
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26 S 37 18.7311370 0.033494604338
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26 S 38 2.8253944 0.234726953484
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26 S 39 0.6401217 0.813757326146
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27 S 40 0.1612778 1.000000000000
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H
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34 S 41 18.7311370 0.033494604338
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34 S 42 2.8253944 0.234726953484
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34 S 43 0.6401217 0.813757326146
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35 S 44 0.1612778 1.000000000000
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H
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42 S 45 18.7311370 0.033494604338
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42 S 46 2.8253944 0.234726953484
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42 S 47 0.6401217 0.813757326146
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43 S 48 0.1612778 1.000000000000
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TOTAL NUMBER OF BASIS SET SHELLS = 43
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|
NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 89
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NOTE: THIS RUN WILL RESTRICT THE MO VARIATION SPACE TO SPHERICAL HARMONICS.
|
|
THE NUMBER OF ORBITALS KEPT IN THE VARIATIONAL SPACE WILL BE PRINTED LATER.
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NUMBER OF ELECTRONS = 67
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CHARGE OF MOLECULE = 2
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SPIN MULTIPLICITY = 2
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NUMBER OF OCCUPIED ORBITALS (ALPHA) = 34
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NUMBER OF OCCUPIED ORBITALS (BETA ) = 33
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TOTAL NUMBER OF ATOMS = 17
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THE NUCLEAR REPULSION ENERGY IS 425.1940993151
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|
$CONTRL OPTIONS
|
|
---------------
|
|
SCFTYP=ROHF RUNTYP=ENERGY EXETYP=RUN
|
|
MPLEVL= 0 CITYP =NONE CCTYP =NONE VBTYP =NONE
|
|
DFTTYP=NONE TDDFT =NONE
|
|
MULT = 2 ICHARG= 2 NZVAR = 0 COORD =UNIQUE
|
|
PP =NONE RELWFN=NONE LOCAL =NONE NUMGRD= F
|
|
ISPHER= 1 NOSYM = 0 MAXIT = 200 UNITS =BOHR
|
|
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= 350000000 WORDS (ON EVERY NODE).
|
|
DISTRIBUTED MEMDDI= 200 MILLION WORDS IN AGGREGATE,
|
|
MEMDDI DISTRIBUTED OVER 1 PROCESSORS IS 200000000 WORDS/PROCESSOR.
|
|
TOTAL MEMORY REQUESTED ON EACH PROCESSOR= 550000000 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
|
|
LEVEL SHIFTING IN EFFECT
|
|
RESTRICTION OF ORBITAL MIXING IN EFFECT
|
|
DIIS IN EFFECT
|
|
ORBITAL PRINTING OPTION: NPREO= 1 89 2 1
|
|
|
|
-------------------------------
|
|
INTEGRAL TRANSFORMATION OPTIONS
|
|
-------------------------------
|
|
NWORD = 0
|
|
CUTOFF = 1.0E-09 MPTRAN = 0
|
|
DIRTRF = F AOINTS =DIST
|
|
|
|
----------------------
|
|
INTEGRAL INPUT OPTIONS
|
|
----------------------
|
|
NOPK = 1 NORDER= 0 SCHWRZ= T
|
|
|
|
------------------------------------------
|
|
THE POINT GROUP IS DN , NAXIS= 2, ORDER= 4
|
|
------------------------------------------
|
|
|
|
-- 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 87
|
|
|
|
DIMENSIONS OF THE SYMMETRY SUBSPACES ARE
|
|
A = 24 B1 = 21 B3 = 21 B2 = 21
|
|
|
|
..... DONE SETTING UP THE RUN .....
|
|
STEP CPU TIME = 0.12 TOTAL CPU TIME = 0.1 ( 0.0 MIN)
|
|
TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 92.31%
|
|
|
|
********************
|
|
1 ELECTRON INTEGRALS
|
|
********************
|
|
...... END OF ONE-ELECTRON INTEGRALS ......
|
|
STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.1 ( 0.0 MIN)
|
|
TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 92.86%
|
|
|
|
-------------
|
|
GUESS OPTIONS
|
|
-------------
|
|
GUESS =MOREAD NORB = 87 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 MOREAD ROUTINE.
|
|
|
|
STATISTICS FOR GENERATION OF SYMMETRY ORBITAL -Q- MATRIX
|
|
NUMBER OF CARTESIAN ATOMIC ORBITALS= 89
|
|
NUMBER OF SPHERICAL CONTAMINANTS DROPPED= 2
|
|
NUMBER OF LINEARLY DEPENDENT MOS DROPPED= 0
|
|
TOTAL NUMBER OF MOS IN VARIATION SPACE= 87
|
|
|
|
SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. ALPHA SET(S).
|
|
34 ORBITALS ARE OCCUPIED ( 13 CORE ORBITALS).
|
|
14=A 15=B1 16=B3 17=B2 18=A 19=B2 20=B3
|
|
21=B1 22=B3 23=B1 24=A 25=B2 26=A 27=B2
|
|
28=B3 29=B1 30=B3 31=B1 32=A 33=A 34=B2
|
|
35=A 36=A 37=B3 38=B1 39=B3 40=A 41=A
|
|
42=A 43=A 44=A
|
|
|
|
SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BETA SET(S).
|
|
33 ORBITALS ARE OCCUPIED ( 13 CORE ORBITALS).
|
|
14=A 15=B1 16=B3 17=B2 18=A 19=B2 20=B3
|
|
21=B1 22=B3 23=B1 24=A 25=B2 26=A 27=B2
|
|
28=B3 29=B1 30=B3 31=B1 32=A 33=A 34=B2
|
|
35=A 36=A 37=B3 38=B1 39=B3 40=A 41=A
|
|
42=A 43=A
|
|
...... END OF INITIAL ORBITAL SELECTION ......
|
|
STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.1 ( 0.0 MIN)
|
|
TOTAL WALL CLOCK TIME= 0.2 SECONDS, CPU UTILIZATION IS 87.50%
|
|
|
|
----------------------
|
|
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 91342 WORDS OF MEMORY.
|
|
SCHWARZ INEQUALITY OVERHEAD: 3951 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 = 34
|
|
II,JST,KST,LST = 4 1 1 1 NREC = 1 INTLOC = 214
|
|
II,JST,KST,LST = 5 1 1 1 NREC = 1 INTLOC = 776
|
|
II,JST,KST,LST = 6 1 1 1 NREC = 1 INTLOC = 2074
|
|
II,JST,KST,LST = 7 1 1 1 NREC = 1 INTLOC = 5929
|
|
II,JST,KST,LST = 8 1 1 1 NREC = 1 INTLOC =14065
|
|
II,JST,KST,LST = 9 1 1 1 NREC = 1 INTLOC =14065
|
|
II,JST,KST,LST = 10 1 1 1 NREC = 1 INTLOC =14065
|
|
II,JST,KST,LST = 11 1 1 1 NREC = 1 INTLOC =14065
|
|
II,JST,KST,LST = 12 1 1 1 NREC = 1 INTLOC =14065
|
|
II,JST,KST,LST = 13 1 1 1 NREC = 1 INTLOC =14065
|
|
II,JST,KST,LST = 14 1 1 1 NREC = 1 INTLOC =14065
|
|
II,JST,KST,LST = 15 1 1 1 NREC = 1 INTLOC =14065
|
|
II,JST,KST,LST = 16 1 1 1 NREC = 1 INTLOC =14065
|
|
II,JST,KST,LST = 17 1 1 1 NREC = 1 INTLOC =14065
|
|
II,JST,KST,LST = 18 1 1 1 NREC = 2 INTLOC = 4018
|
|
II,JST,KST,LST = 19 1 1 1 NREC = 6 INTLOC = 7222
|
|
II,JST,KST,LST = 20 1 1 1 NREC = 19 INTLOC = 2051
|
|
II,JST,KST,LST = 21 1 1 1 NREC = 19 INTLOC = 2051
|
|
II,JST,KST,LST = 22 1 1 1 NREC = 19 INTLOC = 2051
|
|
II,JST,KST,LST = 23 1 1 1 NREC = 19 INTLOC = 2051
|
|
II,JST,KST,LST = 24 1 1 1 NREC = 19 INTLOC = 2051
|
|
II,JST,KST,LST = 25 1 1 1 NREC = 19 INTLOC = 2051
|
|
II,JST,KST,LST = 26 1 1 1 NREC = 19 INTLOC = 2051
|
|
II,JST,KST,LST = 27 1 1 1 NREC = 26 INTLOC = 4759
|
|
II,JST,KST,LST = 28 1 1 1 NREC = 37 INTLOC = 4005
|
|
II,JST,KST,LST = 29 1 1 1 NREC = 37 INTLOC = 4005
|
|
II,JST,KST,LST = 30 1 1 1 NREC = 37 INTLOC = 4005
|
|
II,JST,KST,LST = 31 1 1 1 NREC = 37 INTLOC = 4005
|
|
II,JST,KST,LST = 32 1 1 1 NREC = 37 INTLOC = 4005
|
|
II,JST,KST,LST = 33 1 1 1 NREC = 37 INTLOC = 4005
|
|
II,JST,KST,LST = 34 1 1 1 NREC = 37 INTLOC = 4005
|
|
II,JST,KST,LST = 35 1 1 1 NREC = 47 INTLOC = 983
|
|
II,JST,KST,LST = 36 1 1 1 NREC = 61 INTLOC =14537
|
|
II,JST,KST,LST = 37 1 1 1 NREC = 61 INTLOC =14537
|
|
II,JST,KST,LST = 38 1 1 1 NREC = 61 INTLOC =14537
|
|
II,JST,KST,LST = 39 1 1 1 NREC = 61 INTLOC =14537
|
|
II,JST,KST,LST = 40 1 1 1 NREC = 61 INTLOC =14537
|
|
II,JST,KST,LST = 41 1 1 1 NREC = 61 INTLOC =14537
|
|
II,JST,KST,LST = 42 1 1 1 NREC = 61 INTLOC =14537
|
|
II,JST,KST,LST = 43 1 1 1 NREC = 75 INTLOC = 904
|
|
SCHWARZ INEQUALITY TEST SKIPPED 27670 INTEGRAL BLOCKS.
|
|
TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 1406679
|
|
94 INTEGRAL RECORDS WERE STORED ON DISK FILE 8.
|
|
...... END OF TWO-ELECTRON INTEGRALS .....
|
|
STEP CPU TIME = 0.33 TOTAL CPU TIME = 0.5 ( 0.0 MIN)
|
|
TOTAL WALL CLOCK TIME= 0.5 SECONDS, CPU UTILIZATION IS 97.92%
|
|
|
|
---------------------------
|
|
ROHF SCF CALCULATION
|
|
---------------------------
|
|
|
|
NUCLEAR ENERGY = 425.1940993151
|
|
MAXIT =200 NPUNCH= 2 MULT= 2
|
|
EXTRAP=F DAMP=F SHIFT=T RSTRCT=T DIIS=T SOSCF=F
|
|
DENSITY MATRIX CONV= 1.00E-05
|
|
ROHF CANONICALIZATION PARAMETERS
|
|
C-C O-O V-V
|
|
ALPHA -0.5000 0.5000 1.5000
|
|
BETA 1.5000 0.5000 -0.5000
|
|
MEMORY REQUIRED FOR UHF/ROHF ITERS= 123264 WORDS.
|
|
|
|
ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR VIR. SHIFT DAMPING
|
|
* * * INITIATING DIIS PROCEDURE * * *
|
|
1 0 -1862.9759035833 -1862.9759035833 0.000001601 0.000000367 0.000000000 1.000000000
|
|
2 1 -1862.9759035833 0.0000000000 0.000000914 0.000000288 0.000000000 1.000000000
|
|
|
|
-----------------
|
|
DENSITY CONVERGED
|
|
-----------------
|
|
TIME TO FORM FOCK OPERATORS= 0.1 SECONDS ( 0.0 SEC/ITER)
|
|
TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER)
|
|
|
|
FINAL ROHF ENERGY IS -1862.9759035833 AFTER 2 ITERATIONS
|
|
|
|
--------------------
|
|
SPIN SZ = 0.500
|
|
S-SQUARED = 0.750
|
|
--------------------
|
|
|
|
------------
|
|
EIGENVECTORS
|
|
------------
|
|
|
|
1 2 3 4 5
|
|
-329.3214 -41.3530 -36.1428 -36.1428 -36.1728
|
|
A A B1 B3 B2
|
|
1 CU 1 S 0.996074 0.307741 0.000000 0.000000 0.000000
|
|
2 CU 1 S -0.013701 1.037574 0.000000 0.000000 0.000000
|
|
3 CU 1 X 0.000000 -0.000000 0.000000 0.997298 0.000000
|
|
4 CU 1 Y 0.000000 -0.000000 0.000000 0.000000 0.996734
|
|
5 CU 1 Z 0.000000 -0.000000 0.997298 0.000000 0.000000
|
|
6 CU 1 S 0.002496 0.012962 0.000000 0.000000 0.000000
|
|
7 CU 1 X 0.000000 -0.000000 0.000000 0.007370 0.000000
|
|
8 CU 1 Y 0.000000 -0.000000 0.000000 0.000000 0.009145
|
|
9 CU 1 Z 0.000000 -0.000000 0.007370 0.000000 0.000000
|
|
10 CU 1 S -0.001377 -0.003553 0.000000 0.000000 0.000000
|
|
11 CU 1 X 0.000000 -0.000000 0.000000 -0.002933 0.000000
|
|
12 CU 1 Y 0.000000 -0.000000 0.000000 0.000000 -0.001358
|
|
13 CU 1 Z 0.000000 -0.000000 -0.002933 0.000000 0.000000
|
|
14 CU 1 S -0.000491 -0.001638 0.000000 0.000000 0.000000
|
|
15 CU 1 X 0.000000 -0.000000 0.000000 0.000992 0.000000
|
|
16 CU 1 Y 0.000000 -0.000000 0.000000 0.000000 0.000649
|
|
17 CU 1 Z 0.000000 -0.000000 0.000992 0.000000 0.000000
|
|
18 CU 1 XX -0.000015 0.000060 0.000000 0.000000 0.000000
|
|
19 CU 1 YY 0.000030 -0.000119 0.000000 0.000000 0.000000
|
|
20 CU 1 ZZ -0.000015 0.000060 0.000000 0.000000 0.000000
|
|
21 CU 1 XY 0.000000 -0.000000 -0.000001 0.000000 0.000000
|
|
22 CU 1 XZ 0.000000 -0.000000 0.000000 0.000000 0.000002
|
|
23 CU 1 YZ 0.000000 -0.000000 0.000000 -0.000001 0.000000
|
|
24 CU 1 XX 0.000051 0.000295 0.000000 0.000000 0.000000
|
|
25 CU 1 YY -0.000101 -0.000591 0.000000 0.000000 0.000000
|
|
26 CU 1 ZZ 0.000051 0.000295 0.000000 0.000000 0.000000
|
|
27 CU 1 XY 0.000000 -0.000000 0.000005 0.000000 0.000000
|
|
28 CU 1 XZ 0.000000 -0.000000 0.000000 0.000000 -0.000009
|
|
29 CU 1 YZ 0.000000 -0.000000 0.000000 0.000005 0.000000
|
|
30 N 2 S 0.000012 0.000030 -0.000028 0.000028 -0.000000
|
|
31 N 2 S 0.000116 0.000261 -0.000212 0.000212 -0.000003
|
|
32 N 2 X -0.000012 -0.000030 -0.000009 -0.000045 0.000006
|
|
33 N 2 Y 0.000003 0.000002 -0.000002 0.000002 -0.000038
|
|
34 N 2 Z 0.000012 0.000030 -0.000045 -0.000009 -0.000006
|
|
35 N 2 S -0.000414 -0.000994 0.001050 -0.001050 0.000039
|
|
36 N 2 X -0.000073 -0.000171 0.000556 -0.000046 -0.000023
|
|
37 N 2 Y -0.000012 -0.000012 0.000015 -0.000015 0.000292
|
|
38 N 2 Z 0.000073 0.000171 -0.000046 0.000556 0.000023
|
|
39 N 3 S 0.000012 0.000030 0.000028 -0.000028 -0.000000
|
|
40 N 3 S 0.000116 0.000261 0.000212 -0.000212 -0.000003
|
|
41 N 3 X 0.000012 0.000030 -0.000009 -0.000045 -0.000006
|
|
42 N 3 Y 0.000003 0.000002 0.000002 -0.000002 -0.000038
|
|
43 N 3 Z -0.000012 -0.000030 -0.000045 -0.000009 0.000006
|
|
44 N 3 S -0.000414 -0.000994 -0.001050 0.001050 0.000039
|
|
45 N 3 X 0.000073 0.000171 0.000556 -0.000046 0.000023
|
|
46 N 3 Y -0.000012 -0.000012 -0.000015 0.000015 0.000292
|
|
47 N 3 Z -0.000073 -0.000171 -0.000046 0.000556 -0.000023
|
|
48 N 4 S 0.000012 0.000030 0.000028 0.000028 0.000000
|
|
49 N 4 S 0.000116 0.000261 0.000212 0.000212 0.000003
|
|
50 N 4 X -0.000012 -0.000030 0.000009 -0.000045 -0.000006
|
|
51 N 4 Y -0.000003 -0.000002 -0.000002 -0.000002 -0.000038
|
|
52 N 4 Z -0.000012 -0.000030 -0.000045 0.000009 -0.000006
|
|
53 N 4 S -0.000414 -0.000994 -0.001050 -0.001050 -0.000039
|
|
54 N 4 X -0.000073 -0.000171 -0.000556 -0.000046 0.000023
|
|
55 N 4 Y 0.000012 0.000012 0.000015 0.000015 0.000292
|
|
56 N 4 Z -0.000073 -0.000171 -0.000046 -0.000556 0.000023
|
|
57 N 5 S 0.000012 0.000030 -0.000028 -0.000028 0.000000
|
|
58 N 5 S 0.000116 0.000261 -0.000212 -0.000212 0.000003
|
|
59 N 5 X 0.000012 0.000030 0.000009 -0.000045 0.000006
|
|
60 N 5 Y -0.000003 -0.000002 0.000002 0.000002 -0.000038
|
|
61 N 5 Z 0.000012 0.000030 -0.000045 0.000009 0.000006
|
|
62 N 5 S -0.000414 -0.000994 0.001050 0.001050 -0.000039
|
|
63 N 5 X 0.000073 0.000171 -0.000556 -0.000046 -0.000023
|
|
64 N 5 Y 0.000012 0.000012 -0.000015 -0.000015 0.000292
|
|
65 N 5 Z 0.000073 0.000171 -0.000046 -0.000556 -0.000023
|
|
66 H 6 S 0.000038 0.000075 -0.000060 0.000060 0.000036
|
|
67 H 6 S 0.000047 0.000189 -0.000096 0.000096 0.000195
|
|
68 H 7 S 0.000038 0.000075 0.000060 -0.000060 0.000036
|
|
69 H 7 S 0.000047 0.000189 0.000096 -0.000096 0.000195
|
|
70 H 8 S 0.000038 0.000075 0.000060 0.000060 -0.000036
|
|
71 H 8 S 0.000047 0.000189 0.000096 0.000096 -0.000195
|
|
72 H 9 S 0.000038 0.000075 -0.000060 -0.000060 -0.000036
|
|
73 H 9 S 0.000047 0.000189 -0.000096 -0.000096 -0.000195
|
|
74 H 10 S 0.000032 0.000063 -0.000006 0.000082 -0.000015
|
|
75 H 10 S 0.000080 0.000238 0.000041 0.000365 -0.000137
|
|
76 H 11 S 0.000032 0.000063 0.000006 -0.000082 -0.000015
|
|
77 H 11 S 0.000080 0.000238 -0.000041 -0.000365 -0.000137
|
|
78 H 12 S 0.000032 0.000063 0.000006 0.000082 0.000015
|
|
79 H 12 S 0.000080 0.000238 -0.000041 0.000365 0.000137
|
|
80 H 13 S 0.000032 0.000063 -0.000006 -0.000082 0.000015
|
|
81 H 13 S 0.000080 0.000238 0.000041 -0.000365 0.000137
|
|
82 H 14 S 0.000032 0.000063 -0.000082 0.000006 -0.000015
|
|
83 H 14 S 0.000080 0.000238 -0.000365 -0.000041 -0.000137
|
|
84 H 15 S 0.000032 0.000063 0.000082 -0.000006 -0.000015
|
|
85 H 15 S 0.000080 0.000238 0.000365 0.000041 -0.000137
|
|
86 H 16 S 0.000032 0.000063 0.000082 0.000006 0.000015
|
|
87 H 16 S 0.000080 0.000238 0.000365 -0.000041 0.000137
|
|
88 H 17 S 0.000032 0.000063 -0.000082 -0.000006 0.000015
|
|
89 H 17 S 0.000080 0.000238 -0.000365 0.000041 0.000137
|
|
|
|
6 7 8 9 10
|
|
-15.9181 -15.9182 -15.9182 -15.9182 -5.4633
|
|
A B1 B3 B2 A
|
|
1 CU 1 S -0.000002 -0.000000 -0.000000 -0.000000 -0.115186
|
|
2 CU 1 S -0.000110 -0.000000 -0.000000 -0.000000 -0.451924
|
|
3 CU 1 X 0.000000 -0.000000 -0.000071 -0.000000 -0.000000
|
|
4 CU 1 Y 0.000000 -0.000000 -0.000000 0.000001 -0.000000
|
|
5 CU 1 Z 0.000000 0.000071 -0.000000 -0.000000 -0.000000
|
|
6 CU 1 S -0.000195 -0.000000 -0.000000 -0.000000 1.084837
|
|
7 CU 1 X 0.000000 -0.000000 -0.000203 -0.000000 -0.000000
|
|
8 CU 1 Y 0.000000 -0.000000 -0.000000 -0.000002 -0.000000
|
|
9 CU 1 Z 0.000000 0.000203 -0.000000 -0.000000 -0.000000
|
|
10 CU 1 S -0.002333 -0.000000 -0.000000 -0.000000 -0.002435
|
|
11 CU 1 X 0.000000 -0.000000 -0.003222 -0.000000 -0.000000
|
|
12 CU 1 Y 0.000000 -0.000000 -0.000000 0.000018 -0.000000
|
|
13 CU 1 Z 0.000000 0.003222 -0.000000 -0.000000 -0.000000
|
|
14 CU 1 S -0.001391 -0.000000 -0.000000 -0.000000 -0.003889
|
|
15 CU 1 X 0.000000 -0.000000 0.002158 -0.000000 -0.000000
|
|
16 CU 1 Y 0.000000 -0.000000 -0.000000 0.000072 -0.000000
|
|
17 CU 1 Z 0.000000 -0.002158 -0.000000 -0.000000 -0.000000
|
|
18 CU 1 XX -0.000024 -0.000000 -0.000000 -0.000000 0.001402
|
|
19 CU 1 YY 0.000049 -0.000000 -0.000000 -0.000000 -0.002805
|
|
20 CU 1 ZZ -0.000024 -0.000000 -0.000000 -0.000000 0.001402
|
|
21 CU 1 XY 0.000000 -0.000000 -0.000000 -0.000000 -0.000000
|
|
22 CU 1 XZ 0.000000 -0.000000 -0.000000 0.000044 -0.000000
|
|
23 CU 1 YZ 0.000000 -0.000000 0.000000 -0.000000 -0.000000
|
|
24 CU 1 XX 0.000146 -0.000000 -0.000000 -0.000000 0.002814
|
|
25 CU 1 YY -0.000292 -0.000000 -0.000000 -0.000000 -0.005628
|
|
26 CU 1 ZZ 0.000146 -0.000000 -0.000000 -0.000000 0.002814
|
|
27 CU 1 XY 0.000000 0.000002 -0.000000 -0.000000 -0.000000
|
|
28 CU 1 XZ 0.000000 -0.000000 -0.000000 -0.000491 -0.000000
|
|
29 CU 1 YZ 0.000000 -0.000000 -0.000002 -0.000000 -0.000000
|
|
30 N 2 S 0.498010 0.498026 0.498026 0.498000 0.000169
|
|
31 N 2 S 0.011833 0.012129 0.012129 0.011878 -0.000299
|
|
32 N 2 X -0.000484 -0.000440 -0.000409 -0.000414 -0.000389
|
|
33 N 2 Y -0.000022 -0.000017 -0.000017 -0.000000 -0.000015
|
|
34 N 2 Z 0.000484 0.000409 0.000440 0.000414 0.000389
|
|
35 N 2 S -0.006017 -0.007056 -0.007056 -0.005821 -0.000707
|
|
36 N 2 X 0.000495 0.000147 0.000357 0.000482 0.000070
|
|
37 N 2 Y 0.000062 0.000037 0.000037 -0.000039 0.000001
|
|
38 N 2 Z -0.000495 -0.000357 -0.000147 -0.000482 -0.000070
|
|
39 N 3 S 0.498010 -0.498026 -0.498026 0.498000 0.000169
|
|
40 N 3 S 0.011833 -0.012129 -0.012129 0.011878 -0.000299
|
|
41 N 3 X 0.000484 -0.000440 -0.000409 0.000414 0.000389
|
|
42 N 3 Y -0.000022 0.000017 0.000017 -0.000000 -0.000015
|
|
43 N 3 Z -0.000484 0.000409 0.000440 -0.000414 -0.000389
|
|
44 N 3 S -0.006017 0.007056 0.007056 -0.005821 -0.000707
|
|
45 N 3 X -0.000495 0.000147 0.000357 -0.000482 -0.000070
|
|
46 N 3 Y 0.000062 -0.000037 -0.000037 -0.000039 0.000001
|
|
47 N 3 Z 0.000495 -0.000357 -0.000147 0.000482 0.000070
|
|
48 N 4 S 0.498010 -0.498026 0.498026 -0.498000 0.000169
|
|
49 N 4 S 0.011833 -0.012129 0.012129 -0.011878 -0.000299
|
|
50 N 4 X -0.000484 0.000440 -0.000409 0.000414 -0.000389
|
|
51 N 4 Y 0.000022 -0.000017 0.000017 -0.000000 0.000015
|
|
52 N 4 Z -0.000484 0.000409 -0.000440 0.000414 -0.000389
|
|
53 N 4 S -0.006017 0.007056 -0.007056 0.005821 -0.000707
|
|
54 N 4 X 0.000495 -0.000147 0.000357 -0.000482 0.000070
|
|
55 N 4 Y -0.000062 0.000037 -0.000037 -0.000039 -0.000001
|
|
56 N 4 Z 0.000495 -0.000357 0.000147 -0.000482 0.000070
|
|
57 N 5 S 0.498010 0.498026 -0.498026 -0.498000 0.000169
|
|
58 N 5 S 0.011833 0.012129 -0.012129 -0.011878 -0.000299
|
|
59 N 5 X 0.000484 0.000440 -0.000409 -0.000414 0.000389
|
|
60 N 5 Y 0.000022 0.000017 -0.000017 -0.000000 0.000015
|
|
61 N 5 Z 0.000484 0.000409 -0.000440 -0.000414 0.000389
|
|
62 N 5 S -0.006017 -0.007056 0.007056 0.005821 -0.000707
|
|
63 N 5 X -0.000495 -0.000147 0.000357 0.000482 -0.000070
|
|
64 N 5 Y -0.000062 -0.000037 0.000037 -0.000039 -0.000001
|
|
65 N 5 Z -0.000495 -0.000357 0.000147 0.000482 -0.000070
|
|
66 H 6 S 0.000067 0.000062 0.000062 -0.000002 0.000026
|
|
67 H 6 S 0.001269 0.001576 0.001576 0.001234 0.000474
|
|
68 H 7 S 0.000067 -0.000062 -0.000062 -0.000002 0.000026
|
|
69 H 7 S 0.001269 -0.001576 -0.001576 0.001234 0.000474
|
|
70 H 8 S 0.000067 -0.000062 0.000062 0.000002 0.000026
|
|
71 H 8 S 0.001269 -0.001576 0.001576 -0.001234 0.000474
|
|
72 H 9 S 0.000067 0.000062 -0.000062 0.000002 0.000026
|
|
73 H 9 S 0.001269 0.001576 -0.001576 -0.001234 0.000474
|
|
74 H 10 S 0.000022 0.000080 0.000028 0.000054 0.000023
|
|
75 H 10 S 0.001284 0.001327 0.001771 0.001159 0.000491
|
|
76 H 11 S 0.000022 -0.000080 -0.000028 0.000054 0.000023
|
|
77 H 11 S 0.001284 -0.001327 -0.001771 0.001159 0.000491
|
|
78 H 12 S 0.000022 -0.000080 0.000028 -0.000054 0.000023
|
|
79 H 12 S 0.001284 -0.001327 0.001771 -0.001159 0.000491
|
|
80 H 13 S 0.000022 0.000080 -0.000028 -0.000054 0.000023
|
|
81 H 13 S 0.001284 0.001327 -0.001771 -0.001159 0.000491
|
|
82 H 14 S 0.000022 0.000028 0.000080 0.000054 0.000023
|
|
83 H 14 S 0.001284 0.001771 0.001327 0.001159 0.000491
|
|
84 H 15 S 0.000022 -0.000028 -0.000080 0.000054 0.000023
|
|
85 H 15 S 0.001284 -0.001771 -0.001327 0.001159 0.000491
|
|
86 H 16 S 0.000022 -0.000028 0.000080 -0.000054 0.000023
|
|
87 H 16 S 0.001284 -0.001771 0.001327 -0.001159 0.000491
|
|
88 H 17 S 0.000022 0.000028 -0.000080 -0.000054 0.000023
|
|
89 H 17 S 0.001284 0.001771 -0.001327 -0.001159 0.000491
|
|
|
|
11 12 13 14 15
|
|
-3.7020 -3.7020 -3.8316 -1.5366 -1.5237
|
|
B3 B1 B2 A B1
|
|
1 CU 1 S 0.000000 -0.000000 0.000000 -0.003857 0.000000
|
|
2 CU 1 S 0.000000 -0.000000 0.000000 -0.013392 0.000000
|
|
3 CU 1 X -0.377688 -0.000000 0.000000 0.000000 0.000000
|
|
4 CU 1 Y 0.000000 -0.000000 -0.378903 0.000000 0.000000
|
|
5 CU 1 Z 0.000000 -0.377688 0.000000 0.000000 0.012234
|
|
6 CU 1 S 0.000000 -0.000000 0.000000 0.046180 0.000000
|
|
7 CU 1 X 1.065794 -0.000000 0.000000 0.000000 0.000000
|
|
8 CU 1 Y 0.000000 -0.000000 1.065798 0.000000 0.000000
|
|
9 CU 1 Z 0.000000 1.065794 0.000000 0.000000 -0.037526
|
|
10 CU 1 S 0.000000 -0.000000 0.000000 -0.020182 0.000000
|
|
11 CU 1 X -0.005228 -0.000000 0.000000 0.000000 0.000000
|
|
12 CU 1 Y 0.000000 -0.000000 0.005019 0.000000 0.000000
|
|
13 CU 1 Z 0.000000 -0.005228 0.000000 0.000000 0.006686
|
|
14 CU 1 S 0.000000 -0.000000 0.000000 0.012242 0.000000
|
|
15 CU 1 X 0.002528 -0.000000 0.000000 0.000000 0.000000
|
|
16 CU 1 Y 0.000000 -0.000000 -0.001058 0.000000 0.000000
|
|
17 CU 1 Z 0.000000 0.002528 0.000000 0.000000 0.028497
|
|
18 CU 1 XX 0.000000 -0.000000 0.000000 0.011647 0.000000
|
|
19 CU 1 YY 0.000000 -0.000000 0.000000 -0.023294 0.000000
|
|
20 CU 1 ZZ 0.000000 -0.000000 0.000000 0.011647 0.000000
|
|
21 CU 1 XY 0.000000 -0.000033 0.000000 0.000000 0.000126
|
|
22 CU 1 XZ 0.000000 -0.000000 -0.000006 0.000000 0.000000
|
|
23 CU 1 YZ -0.000033 -0.000000 0.000000 0.000000 0.000000
|
|
24 CU 1 XX 0.000000 -0.000000 0.000000 0.008745 0.000000
|
|
25 CU 1 YY 0.000000 -0.000000 0.000000 -0.017489 0.000000
|
|
26 CU 1 ZZ 0.000000 -0.000000 0.000000 0.008745 0.000000
|
|
27 CU 1 XY 0.000000 0.000022 0.000000 0.000000 -0.000005
|
|
28 CU 1 XZ 0.000000 -0.000000 0.000028 0.000000 0.000000
|
|
29 CU 1 YZ 0.000022 -0.000000 0.000000 0.000000 0.000000
|
|
30 N 2 S 0.000898 -0.000898 0.000001 -0.100838 -0.101871
|
|
31 N 2 S -0.001281 0.001281 -0.000001 0.206639 0.207041
|
|
32 N 2 X -0.001791 0.001818 -0.000002 -0.023536 -0.025183
|
|
33 N 2 Y 0.000002 -0.000002 0.000210 0.000033 -0.000353
|
|
34 N 2 Z 0.001818 -0.001791 0.000002 0.023536 0.031581
|
|
35 N 2 S -0.004150 0.004150 -0.000011 0.242752 0.253669
|
|
36 N 2 X -0.000433 0.002455 0.000004 -0.009783 -0.013038
|
|
37 N 2 Y -0.000019 0.000019 0.000105 -0.002502 -0.001409
|
|
38 N 2 Z 0.002455 -0.000433 -0.000004 0.009783 0.014448
|
|
39 N 3 S -0.000898 0.000898 0.000001 -0.100838 0.101871
|
|
40 N 3 S 0.001281 -0.001281 -0.000001 0.206639 -0.207041
|
|
41 N 3 X -0.001791 0.001818 0.000002 0.023536 -0.025183
|
|
42 N 3 Y -0.000002 0.000002 0.000210 0.000033 0.000353
|
|
43 N 3 Z 0.001818 -0.001791 -0.000002 -0.023536 0.031581
|
|
44 N 3 S 0.004150 -0.004150 -0.000011 0.242752 -0.253669
|
|
45 N 3 X -0.000433 0.002455 -0.000004 0.009783 -0.013038
|
|
46 N 3 Y 0.000019 -0.000019 0.000105 -0.002502 0.001409
|
|
47 N 3 Z 0.002455 -0.000433 0.000004 -0.009783 0.014448
|
|
48 N 4 S 0.000898 0.000898 -0.000001 -0.100838 0.101871
|
|
49 N 4 S -0.001281 -0.001281 0.000001 0.206639 -0.207041
|
|
50 N 4 X -0.001791 -0.001818 0.000002 -0.023536 0.025183
|
|
51 N 4 Y -0.000002 -0.000002 0.000210 -0.000033 -0.000353
|
|
52 N 4 Z -0.001818 -0.001791 0.000002 -0.023536 0.031581
|
|
53 N 4 S -0.004150 -0.004150 0.000011 0.242752 -0.253669
|
|
54 N 4 X -0.000433 -0.002455 -0.000004 -0.009783 0.013038
|
|
55 N 4 Y 0.000019 0.000019 0.000105 0.002502 -0.001409
|
|
56 N 4 Z -0.002455 -0.000433 -0.000004 -0.009783 0.014448
|
|
57 N 5 S -0.000898 -0.000898 -0.000001 -0.100838 -0.101871
|
|
58 N 5 S 0.001281 0.001281 0.000001 0.206639 0.207041
|
|
59 N 5 X -0.001791 -0.001818 -0.000002 0.023536 0.025183
|
|
60 N 5 Y 0.000002 0.000002 0.000210 -0.000033 0.000353
|
|
61 N 5 Z -0.001818 -0.001791 -0.000002 0.023536 0.031581
|
|
62 N 5 S 0.004150 0.004150 0.000011 0.242752 0.253669
|
|
63 N 5 X -0.000433 -0.002455 0.000004 0.009783 0.013038
|
|
64 N 5 Y -0.000019 -0.000019 0.000105 0.002502 0.001409
|
|
65 N 5 Z -0.002455 -0.000433 0.000004 0.009783 0.014448
|
|
66 H 6 S 0.000227 -0.000227 0.000084 0.063256 0.065812
|
|
67 H 6 S 0.000400 -0.000400 0.000013 -0.006849 -0.012184
|
|
68 H 7 S -0.000227 0.000227 0.000084 0.063256 -0.065812
|
|
69 H 7 S -0.000400 0.000400 0.000013 -0.006849 0.012184
|
|
70 H 8 S 0.000227 0.000227 -0.000084 0.063256 -0.065812
|
|
71 H 8 S 0.000400 0.000400 -0.000013 -0.006849 0.012184
|
|
72 H 9 S -0.000227 -0.000227 -0.000084 0.063256 0.065812
|
|
73 H 9 S -0.000400 -0.000400 -0.000013 -0.006849 -0.012184
|
|
74 H 10 S 0.000367 -0.000003 -0.000044 0.064287 0.063574
|
|
75 H 10 S 0.001332 0.000215 0.000002 -0.004221 -0.009441
|
|
76 H 11 S -0.000367 0.000003 -0.000044 0.064287 -0.063574
|
|
77 H 11 S -0.001332 -0.000215 0.000002 -0.004221 0.009441
|
|
78 H 12 S 0.000367 0.000003 0.000044 0.064287 -0.063574
|
|
79 H 12 S 0.001332 -0.000215 -0.000002 -0.004221 0.009441
|
|
80 H 13 S -0.000367 -0.000003 0.000044 0.064287 0.063574
|
|
81 H 13 S -0.001332 0.000215 -0.000002 -0.004221 -0.009441
|
|
82 H 14 S 0.000003 -0.000367 -0.000044 0.064287 0.068031
|
|
83 H 14 S -0.000215 -0.001332 0.000002 -0.004221 -0.011885
|
|
84 H 15 S -0.000003 0.000367 -0.000044 0.064287 -0.068031
|
|
85 H 15 S 0.000215 0.001332 0.000002 -0.004221 0.011885
|
|
86 H 16 S 0.000003 0.000367 0.000044 0.064287 -0.068031
|
|
87 H 16 S -0.000215 0.001332 -0.000002 -0.004221 0.011885
|
|
88 H 17 S -0.000003 -0.000367 0.000044 0.064287 0.068031
|
|
89 H 17 S 0.000215 -0.001332 -0.000002 -0.004221 -0.011885
|
|
|
|
16 17 18 19 20
|
|
-1.5237 -1.5147 -1.0587 -1.0011 -0.9972
|
|
B3 B2 A B2 B3
|
|
1 CU 1 S 0.000000 -0.000000 -0.000000 -0.000000 -0.000000
|
|
2 CU 1 S 0.000000 -0.000000 -0.000000 -0.000000 -0.000000
|
|
3 CU 1 X -0.012234 -0.000000 -0.000000 -0.000000 0.009696
|
|
4 CU 1 Y 0.000000 -0.000064 -0.000000 0.008211 -0.000000
|
|
5 CU 1 Z 0.000000 -0.000000 -0.000000 -0.000000 -0.000000
|
|
6 CU 1 S 0.000000 -0.000000 -0.000000 -0.000000 -0.000000
|
|
7 CU 1 X 0.037526 -0.000000 -0.000000 -0.000000 -0.029744
|
|
8 CU 1 Y 0.000000 0.000094 -0.000000 -0.024851 -0.000000
|
|
9 CU 1 Z 0.000000 -0.000000 -0.000000 -0.000000 -0.000000
|
|
10 CU 1 S 0.000000 -0.000000 -0.000000 -0.000000 -0.000000
|
|
11 CU 1 X -0.006686 -0.000000 -0.000000 -0.000000 0.010544
|
|
12 CU 1 Y 0.000000 -0.000828 -0.000000 0.009652 -0.000000
|
|
13 CU 1 Z 0.000000 -0.000000 -0.000000 -0.000000 -0.000000
|
|
14 CU 1 S 0.000000 -0.000000 -0.000000 -0.000000 -0.000000
|
|
15 CU 1 X -0.028497 -0.000000 -0.000000 -0.000000 0.000997
|
|
16 CU 1 Y 0.000000 -0.000116 -0.000000 0.013953 -0.000000
|
|
17 CU 1 Z 0.000000 -0.000000 -0.000000 -0.000000 -0.000000
|
|
18 CU 1 XX 0.000000 -0.000000 -0.454304 -0.000000 -0.000000
|
|
19 CU 1 YY 0.000000 -0.000000 -0.000000 -0.000000 -0.000000
|
|
20 CU 1 ZZ 0.000000 -0.000000 0.454304 -0.000000 -0.000000
|
|
21 CU 1 XY 0.000000 -0.000000 -0.000000 -0.000000 -0.000000
|
|
22 CU 1 XZ 0.000000 -0.019443 -0.000000 0.000909 -0.000000
|
|
23 CU 1 YZ -0.000126 -0.000000 -0.000000 -0.000000 0.040984
|
|
24 CU 1 XX 0.000000 -0.000000 -0.260518 -0.000000 -0.000000
|
|
25 CU 1 YY 0.000000 -0.000000 -0.000000 -0.000000 -0.000000
|
|
26 CU 1 ZZ 0.000000 -0.000000 0.260518 -0.000000 -0.000000
|
|
27 CU 1 XY 0.000000 -0.000000 -0.000000 -0.000000 -0.000000
|
|
28 CU 1 XZ 0.000000 -0.017516 -0.000000 0.000066 -0.000000
|
|
29 CU 1 YZ 0.000005 -0.000000 -0.000000 -0.000000 0.024163
|
|
30 N 2 S -0.101871 -0.102514 -0.000000 -0.000351 -0.002098
|
|
31 N 2 S 0.207041 0.209393 -0.000000 0.001348 0.004809
|
|
32 N 2 X -0.031581 -0.031103 0.112576 -0.001215 0.139892
|
|
33 N 2 Y -0.000353 -0.000916 -0.000000 0.241654 0.005976
|
|
34 N 2 Z 0.025183 0.031103 0.112576 0.001215 0.199511
|
|
35 N 2 S 0.253669 0.253953 -0.000000 0.002029 0.007083
|
|
36 N 2 X -0.014448 -0.013469 0.091970 -0.003084 0.085193
|
|
37 N 2 Y -0.001409 0.000848 -0.000000 0.158861 0.008214
|
|
38 N 2 Z 0.013038 0.013469 0.091970 0.003084 0.133986
|
|
39 N 3 S 0.101871 -0.102514 -0.000000 -0.000351 0.002098
|
|
40 N 3 S -0.207041 0.209393 -0.000000 0.001348 -0.004809
|
|
41 N 3 X -0.031581 0.031103 -0.112576 0.001215 0.139892
|
|
42 N 3 Y 0.000353 -0.000916 -0.000000 0.241654 -0.005976
|
|
43 N 3 Z 0.025183 -0.031103 -0.112576 -0.001215 0.199511
|
|
44 N 3 S -0.253669 0.253953 -0.000000 0.002029 -0.007083
|
|
45 N 3 X -0.014448 0.013469 -0.091970 0.003084 0.085193
|
|
46 N 3 Y 0.001409 0.000848 -0.000000 0.158861 -0.008214
|
|
47 N 3 Z 0.013038 -0.013469 -0.091970 -0.003084 0.133986
|
|
48 N 4 S -0.101871 0.102514 -0.000000 0.000351 -0.002098
|
|
49 N 4 S 0.207041 -0.209393 -0.000000 -0.001348 0.004809
|
|
50 N 4 X -0.031581 0.031103 0.112576 0.001215 0.139892
|
|
51 N 4 Y 0.000353 -0.000916 -0.000000 0.241654 -0.005976
|
|
52 N 4 Z -0.025183 0.031103 -0.112576 0.001215 -0.199511
|
|
53 N 4 S 0.253669 -0.253953 -0.000000 -0.002029 0.007083
|
|
54 N 4 X -0.014448 0.013469 0.091970 0.003084 0.085193
|
|
55 N 4 Y 0.001409 0.000848 -0.000000 0.158861 -0.008214
|
|
56 N 4 Z -0.013038 0.013469 -0.091970 0.003084 -0.133986
|
|
57 N 5 S 0.101871 0.102514 -0.000000 0.000351 0.002098
|
|
58 N 5 S -0.207041 -0.209393 -0.000000 -0.001348 -0.004809
|
|
59 N 5 X -0.031581 -0.031103 -0.112576 -0.001215 0.139892
|
|
60 N 5 Y -0.000353 -0.000916 -0.000000 0.241654 0.005976
|
|
61 N 5 Z -0.025183 -0.031103 0.112576 -0.001215 -0.199511
|
|
62 N 5 S -0.253669 -0.253953 -0.000000 -0.002029 -0.007083
|
|
63 N 5 X -0.014448 -0.013469 -0.091970 -0.003084 0.085193
|
|
64 N 5 Y -0.001409 0.000848 -0.000000 0.158861 0.008214
|
|
65 N 5 Z -0.013038 -0.013469 0.091970 -0.003084 -0.133986
|
|
66 H 6 S 0.065812 0.067235 -0.000000 -0.135845 0.007419
|
|
67 H 6 S -0.012184 -0.004933 -0.000000 -0.049457 -0.000289
|
|
68 H 7 S -0.065812 0.067235 -0.000000 -0.135845 -0.007419
|
|
69 H 7 S 0.012184 -0.004933 -0.000000 -0.049457 0.000289
|
|
70 H 8 S 0.065812 -0.067235 -0.000000 0.135845 0.007419
|
|
71 H 8 S -0.012184 0.004933 -0.000000 0.049457 -0.000289
|
|
72 H 9 S -0.065812 -0.067235 -0.000000 0.135845 -0.007419
|
|
73 H 9 S 0.012184 0.004933 -0.000000 0.049457 0.000289
|
|
74 H 10 S 0.068031 0.066025 -0.071515 0.069577 -0.109138
|
|
75 H 10 S -0.011885 -0.006101 -0.015385 0.022302 -0.046884
|
|
76 H 11 S -0.068031 0.066025 -0.071515 0.069577 0.109138
|
|
77 H 11 S 0.011885 -0.006101 -0.015385 0.022302 0.046884
|
|
78 H 12 S 0.068031 -0.066025 -0.071515 -0.069577 -0.109138
|
|
79 H 12 S -0.011885 0.006101 -0.015385 -0.022302 -0.046884
|
|
80 H 13 S -0.068031 -0.066025 -0.071515 -0.069577 0.109138
|
|
81 H 13 S 0.011885 0.006101 -0.015385 -0.022302 0.046884
|
|
82 H 14 S 0.063574 0.066025 0.071515 0.069577 0.126579
|
|
83 H 14 S -0.009441 -0.006101 0.015385 0.022302 0.045195
|
|
84 H 15 S -0.063574 0.066025 0.071515 0.069577 -0.126579
|
|
85 H 15 S 0.009441 -0.006101 0.015385 0.022302 -0.045195
|
|
86 H 16 S 0.063574 -0.066025 0.071515 -0.069577 0.126579
|
|
87 H 16 S -0.009441 0.006101 0.015385 -0.022302 0.045195
|
|
88 H 17 S -0.063574 -0.066025 0.071515 -0.069577 -0.126579
|
|
89 H 17 S 0.009441 0.006101 0.015385 -0.022302 -0.045195
|
|
|
|
21 22 23 24 25
|
|
-0.9972 -1.0117 -1.0117 -0.9852 -0.9662
|
|
B1 B3 B1 A B2
|
|
1 CU 1 S -0.000000 -0.000000 -0.000000 -0.001478 -0.000000
|
|
2 CU 1 S -0.000000 -0.000000 -0.000000 -0.004878 -0.000000
|
|
3 CU 1 X -0.000000 -0.000286 -0.000000 0.000000 -0.000000
|
|
4 CU 1 Y -0.000000 -0.000000 -0.000000 0.000000 -0.000000
|
|
5 CU 1 Z 0.009696 -0.000000 -0.000286 0.000000 -0.000000
|
|
6 CU 1 S -0.000000 -0.000000 -0.000000 0.018389 -0.000000
|
|
7 CU 1 X -0.000000 0.001452 -0.000000 0.000000 -0.000000
|
|
8 CU 1 Y -0.000000 -0.000000 -0.000000 0.000000 -0.000000
|
|
9 CU 1 Z -0.029744 -0.000000 0.001452 0.000000 -0.000000
|
|
10 CU 1 S -0.000000 -0.000000 -0.000000 -0.006837 -0.000000
|
|
11 CU 1 X -0.000000 0.004107 -0.000000 0.000000 -0.000000
|
|
12 CU 1 Y -0.000000 -0.000000 -0.000000 0.000000 -0.000000
|
|
13 CU 1 Z 0.010544 -0.000000 0.004107 0.000000 -0.000000
|
|
14 CU 1 S -0.000000 -0.000000 -0.000000 -0.034401 -0.000000
|
|
15 CU 1 X -0.000000 0.001785 -0.000000 0.000000 -0.000000
|
|
16 CU 1 Y -0.000000 -0.000000 -0.000000 0.000000 -0.000000
|
|
17 CU 1 Z 0.000997 -0.000000 0.001785 0.000000 -0.000000
|
|
18 CU 1 XX -0.000000 -0.000000 -0.000000 0.069775 -0.000000
|
|
19 CU 1 YY -0.000000 -0.000000 -0.000000 -0.139549 -0.000000
|
|
20 CU 1 ZZ -0.000000 -0.000000 -0.000000 0.069775 -0.000000
|
|
21 CU 1 XY 0.040984 -0.000000 0.409320 0.000000 -0.000000
|
|
22 CU 1 XZ -0.000000 -0.000000 -0.000000 0.000000 -0.000000
|
|
23 CU 1 YZ -0.000000 0.409320 -0.000000 0.000000 -0.000000
|
|
24 CU 1 XX -0.000000 -0.000000 -0.000000 0.041653 -0.000000
|
|
25 CU 1 YY -0.000000 -0.000000 -0.000000 -0.083306 -0.000000
|
|
26 CU 1 ZZ -0.000000 -0.000000 -0.000000 0.041653 -0.000000
|
|
27 CU 1 XY 0.024163 -0.000000 0.240827 0.000000 -0.000000
|
|
28 CU 1 XZ -0.000000 -0.000000 -0.000000 0.000000 -0.000000
|
|
29 CU 1 YZ -0.000000 0.240827 -0.000000 0.000000 -0.000000
|
|
30 N 2 S 0.002098 -0.000036 0.000036 -0.001557 -0.000000
|
|
31 N 2 S -0.004809 0.000065 -0.000065 0.001548 -0.000000
|
|
32 N 2 X 0.199511 -0.007049 -0.009714 0.029677 0.178671
|
|
33 N 2 Y -0.005976 0.197159 -0.197159 0.239119 -0.000000
|
|
34 N 2 Z 0.139892 -0.009714 -0.007049 -0.029677 0.178671
|
|
35 N 2 S -0.007083 0.000387 -0.000387 0.009284 -0.000000
|
|
36 N 2 X 0.133986 -0.008036 -0.011633 0.029880 0.117533
|
|
37 N 2 Y -0.008214 0.147107 -0.147107 0.153707 -0.000000
|
|
38 N 2 Z 0.085193 -0.011633 -0.008036 -0.029880 0.117533
|
|
39 N 3 S -0.002098 0.000036 -0.000036 -0.001557 -0.000000
|
|
40 N 3 S 0.004809 -0.000065 0.000065 0.001548 -0.000000
|
|
41 N 3 X 0.199511 -0.007049 -0.009714 -0.029677 -0.178671
|
|
42 N 3 Y 0.005976 -0.197159 0.197159 0.239119 -0.000000
|
|
43 N 3 Z 0.139892 -0.009714 -0.007049 0.029677 -0.178671
|
|
44 N 3 S 0.007083 -0.000387 0.000387 0.009284 -0.000000
|
|
45 N 3 X 0.133986 -0.008036 -0.011633 -0.029880 -0.117533
|
|
46 N 3 Y 0.008214 -0.147107 0.147107 0.153707 -0.000000
|
|
47 N 3 Z 0.085193 -0.011633 -0.008036 0.029880 -0.117533
|
|
48 N 4 S -0.002098 -0.000036 -0.000036 -0.001557 -0.000000
|
|
49 N 4 S 0.004809 0.000065 0.000065 0.001548 -0.000000
|
|
50 N 4 X -0.199511 -0.007049 0.009714 0.029677 -0.178671
|
|
51 N 4 Y -0.005976 -0.197159 -0.197159 -0.239119 -0.000000
|
|
52 N 4 Z 0.139892 0.009714 -0.007049 0.029677 0.178671
|
|
53 N 4 S 0.007083 0.000387 0.000387 0.009284 -0.000000
|
|
54 N 4 X -0.133986 -0.008036 0.011633 0.029880 -0.117533
|
|
55 N 4 Y -0.008214 -0.147107 -0.147107 -0.153707 -0.000000
|
|
56 N 4 Z 0.085193 0.011633 -0.008036 0.029880 0.117533
|
|
57 N 5 S 0.002098 0.000036 0.000036 -0.001557 -0.000000
|
|
58 N 5 S -0.004809 -0.000065 -0.000065 0.001548 -0.000000
|
|
59 N 5 X -0.199511 -0.007049 0.009714 -0.029677 0.178671
|
|
60 N 5 Y 0.005976 0.197159 0.197159 -0.239119 -0.000000
|
|
61 N 5 Z 0.139892 0.009714 -0.007049 -0.029677 -0.178671
|
|
62 N 5 S -0.007083 -0.000387 -0.000387 0.009284 -0.000000
|
|
63 N 5 X -0.133986 -0.008036 0.011633 -0.029880 0.117533
|
|
64 N 5 Y 0.008214 0.147107 0.147107 -0.153707 -0.000000
|
|
65 N 5 Z 0.085193 0.011633 -0.008036 -0.029880 -0.117533
|
|
66 H 6 S -0.007419 -0.107435 0.107435 -0.144956 -0.000000
|
|
67 H 6 S 0.000289 -0.033447 0.033447 -0.049285 -0.000000
|
|
68 H 7 S 0.007419 0.107435 -0.107435 -0.144956 -0.000000
|
|
69 H 7 S -0.000289 0.033447 -0.033447 -0.049285 -0.000000
|
|
70 H 8 S 0.007419 -0.107435 -0.107435 -0.144956 -0.000000
|
|
71 H 8 S -0.000289 -0.033447 -0.033447 -0.049285 -0.000000
|
|
72 H 9 S -0.007419 0.107435 0.107435 -0.144956 -0.000000
|
|
73 H 9 S 0.000289 0.033447 0.033447 -0.049285 -0.000000
|
|
74 H 10 S -0.126579 0.058125 -0.048665 0.060286 -0.124927
|
|
75 H 10 S -0.045195 0.016649 -0.018630 0.030951 -0.050706
|
|
76 H 11 S 0.126579 -0.058125 0.048665 0.060286 -0.124927
|
|
77 H 11 S 0.045195 -0.016649 0.018630 0.030951 -0.050706
|
|
78 H 12 S 0.126579 0.058125 0.048665 0.060286 0.124927
|
|
79 H 12 S 0.045195 0.016649 0.018630 0.030951 0.050706
|
|
80 H 13 S -0.126579 -0.058125 -0.048665 0.060286 0.124927
|
|
81 H 13 S -0.045195 -0.016649 -0.018630 0.030951 0.050706
|
|
82 H 14 S 0.109138 0.048665 -0.058125 0.060286 0.124927
|
|
83 H 14 S 0.046884 0.018630 -0.016649 0.030951 0.050706
|
|
84 H 15 S -0.109138 -0.048665 0.058125 0.060286 0.124927
|
|
85 H 15 S -0.046884 -0.018630 0.016649 0.030951 0.050706
|
|
86 H 16 S -0.109138 0.048665 0.058125 0.060286 -0.124927
|
|
87 H 16 S -0.046884 0.018630 0.016649 0.030951 -0.050706
|
|
88 H 17 S 0.109138 -0.048665 -0.058125 0.060286 -0.124927
|
|
89 H 17 S 0.046884 -0.018630 -0.016649 0.030951 -0.050706
|
|
|
|
26 27 28 29 30
|
|
-0.9792 -0.8158 -0.8471 -0.8471 -0.9497
|
|
A B2 B3 B1 B3
|
|
1 CU 1 S 0.005970 0.000000 -0.000000 -0.000000 0.000000
|
|
2 CU 1 S 0.019541 0.000000 -0.000000 -0.000000 0.000000
|
|
3 CU 1 X 0.000000 0.000000 -0.039743 -0.000000 -0.000391
|
|
4 CU 1 Y 0.000000 -0.000070 -0.000000 -0.000000 0.000000
|
|
5 CU 1 Z 0.000000 0.000000 -0.000000 -0.039743 0.000000
|
|
6 CU 1 S -0.074855 0.000000 -0.000000 -0.000000 0.000000
|
|
7 CU 1 X 0.000000 0.000000 0.114338 -0.000000 0.001384
|
|
8 CU 1 Y 0.000000 0.000326 -0.000000 -0.000000 0.000000
|
|
9 CU 1 Z 0.000000 0.000000 -0.000000 0.114338 0.000000
|
|
10 CU 1 S 0.028399 0.000000 -0.000000 -0.000000 0.000000
|
|
11 CU 1 X 0.000000 0.000000 -0.109464 -0.000000 0.000918
|
|
12 CU 1 Y 0.000000 0.000775 -0.000000 -0.000000 0.000000
|
|
13 CU 1 Z 0.000000 0.000000 -0.000000 -0.109464 0.000000
|
|
14 CU 1 S 0.076514 0.000000 -0.000000 -0.000000 0.000000
|
|
15 CU 1 X 0.000000 0.000000 0.028847 -0.000000 -0.006775
|
|
16 CU 1 Y 0.000000 -0.000528 -0.000000 -0.000000 0.000000
|
|
17 CU 1 Z 0.000000 0.000000 -0.000000 0.028847 0.000000
|
|
18 CU 1 XX -0.268379 0.000000 -0.000000 -0.000000 0.000000
|
|
19 CU 1 YY 0.536758 0.000000 -0.000000 -0.000000 0.000000
|
|
20 CU 1 ZZ -0.268379 0.000000 -0.000000 -0.000000 0.000000
|
|
21 CU 1 XY 0.000000 0.000000 -0.000000 -0.001441 0.000000
|
|
22 CU 1 XZ 0.000000 0.139178 -0.000000 -0.000000 0.000000
|
|
23 CU 1 YZ 0.000000 0.000000 -0.001441 -0.000000 0.621001
|
|
24 CU 1 XX -0.160822 0.000000 -0.000000 -0.000000 0.000000
|
|
25 CU 1 YY 0.321644 0.000000 -0.000000 -0.000000 0.000000
|
|
26 CU 1 ZZ -0.160822 0.000000 -0.000000 -0.000000 0.000000
|
|
27 CU 1 XY 0.000000 0.000000 -0.000000 -0.000848 0.000000
|
|
28 CU 1 XZ 0.000000 0.109411 -0.000000 -0.000000 0.000000
|
|
29 CU 1 YZ 0.000000 0.000000 -0.000848 -0.000000 0.361652
|
|
30 N 2 S 0.006700 0.030682 -0.025655 0.025655 0.000074
|
|
31 N 2 S -0.008167 -0.061021 0.052211 -0.052211 -0.000483
|
|
32 N 2 X -0.113880 -0.195673 0.223084 -0.156712 -0.004538
|
|
33 N 2 Y 0.063492 -0.003219 0.000945 -0.000945 -0.145821
|
|
34 N 2 Z 0.113880 0.195673 -0.156712 0.223084 -0.007460
|
|
35 N 2 S -0.045800 -0.139498 0.094566 -0.094566 0.001118
|
|
36 N 2 X -0.103032 -0.176245 0.190150 -0.137326 -0.003972
|
|
37 N 2 Y 0.040781 -0.003569 0.001832 -0.001832 -0.064000
|
|
38 N 2 Z 0.103032 0.176245 -0.137326 0.190150 -0.005619
|
|
39 N 3 S 0.006700 0.030682 0.025655 -0.025655 -0.000074
|
|
40 N 3 S -0.008167 -0.061021 -0.052211 0.052211 0.000483
|
|
41 N 3 X 0.113880 0.195673 0.223084 -0.156712 -0.004538
|
|
42 N 3 Y 0.063492 -0.003219 -0.000945 0.000945 0.145821
|
|
43 N 3 Z -0.113880 -0.195673 -0.156712 0.223084 -0.007460
|
|
44 N 3 S -0.045800 -0.139498 -0.094566 0.094566 -0.001118
|
|
45 N 3 X 0.103032 0.176245 0.190150 -0.137326 -0.003972
|
|
46 N 3 Y 0.040781 -0.003569 -0.001832 0.001832 0.064000
|
|
47 N 3 Z -0.103032 -0.176245 -0.137326 0.190150 -0.005619
|
|
48 N 4 S 0.006700 -0.030682 -0.025655 -0.025655 0.000074
|
|
49 N 4 S -0.008167 0.061021 0.052211 0.052211 -0.000483
|
|
50 N 4 X -0.113880 0.195673 0.223084 0.156712 -0.004538
|
|
51 N 4 Y -0.063492 -0.003219 -0.000945 -0.000945 0.145821
|
|
52 N 4 Z -0.113880 0.195673 0.156712 0.223084 0.007460
|
|
53 N 4 S -0.045800 0.139498 0.094566 0.094566 0.001118
|
|
54 N 4 X -0.103032 0.176245 0.190150 0.137326 -0.003972
|
|
55 N 4 Y -0.040781 -0.003569 -0.001832 -0.001832 0.064000
|
|
56 N 4 Z -0.103032 0.176245 0.137326 0.190150 0.005619
|
|
57 N 5 S 0.006700 -0.030682 0.025655 0.025655 -0.000074
|
|
58 N 5 S -0.008167 0.061021 -0.052211 -0.052211 0.000483
|
|
59 N 5 X 0.113880 -0.195673 0.223084 0.156712 -0.004538
|
|
60 N 5 Y -0.063492 -0.003219 0.000945 0.000945 -0.145821
|
|
61 N 5 Z 0.113880 -0.195673 0.156712 0.223084 0.007460
|
|
62 N 5 S -0.045800 0.139498 -0.094566 -0.094566 -0.001118
|
|
63 N 5 X 0.103032 -0.176245 0.190150 0.137326 -0.003972
|
|
64 N 5 Y -0.040781 -0.003569 0.001832 0.001832 -0.064000
|
|
65 N 5 Z 0.103032 -0.176245 0.137326 0.190150 0.005619
|
|
66 H 6 S -0.005937 0.038099 -0.037964 0.037964 0.090164
|
|
67 H 6 S -0.017920 0.015902 -0.008408 0.008408 0.046711
|
|
68 H 7 S -0.005937 0.038099 0.037964 -0.037964 -0.090164
|
|
69 H 7 S -0.017920 0.015902 0.008408 -0.008408 -0.046711
|
|
70 H 8 S -0.005937 -0.038099 -0.037964 -0.037964 0.090164
|
|
71 H 8 S -0.017920 -0.015902 -0.008408 -0.008408 0.046711
|
|
72 H 9 S -0.005937 -0.038099 0.037964 0.037964 -0.090164
|
|
73 H 9 S -0.017920 -0.015902 0.008408 0.008408 -0.046711
|
|
74 H 10 S 0.047371 0.037946 -0.064355 0.012457 -0.041059
|
|
75 H 10 S 0.003766 0.016262 -0.020178 -0.000504 -0.026792
|
|
76 H 11 S 0.047371 0.037946 0.064355 -0.012457 0.041059
|
|
77 H 11 S 0.003766 0.016262 0.020178 0.000504 0.026792
|
|
78 H 12 S 0.047371 -0.037946 -0.064355 -0.012457 -0.041059
|
|
79 H 12 S 0.003766 -0.016262 -0.020178 0.000504 -0.026792
|
|
80 H 13 S 0.047371 -0.037946 0.064355 0.012457 0.041059
|
|
81 H 13 S 0.003766 -0.016262 0.020178 -0.000504 0.026792
|
|
82 H 14 S 0.047371 0.037946 -0.012457 0.064355 -0.050487
|
|
83 H 14 S 0.003766 0.016262 0.000504 0.020178 -0.023973
|
|
84 H 15 S 0.047371 0.037946 0.012457 -0.064355 0.050487
|
|
85 H 15 S 0.003766 0.016262 -0.000504 -0.020178 0.023973
|
|
86 H 16 S 0.047371 -0.037946 -0.012457 -0.064355 -0.050487
|
|
87 H 16 S 0.003766 -0.016262 0.000504 -0.020178 -0.023973
|
|
88 H 17 S 0.047371 -0.037946 0.012457 0.064355 0.050487
|
|
89 H 17 S 0.003766 -0.016262 -0.000504 0.020178 0.023973
|
|
|
|
31 32 33 34 35
|
|
-0.9497 -0.9824 -0.8881 -0.5048 0.0236
|
|
B1 A A B2 A
|
|
1 CU 1 S -0.000000 0.000000 -0.013789 -0.000000 0.012466
|
|
2 CU 1 S -0.000000 0.000000 -0.053353 -0.000000 0.056009
|
|
3 CU 1 X -0.000000 0.000000 0.000000 -0.000000 0.000000
|
|
4 CU 1 Y -0.000000 0.000000 0.000000 0.000014 0.000000
|
|
5 CU 1 Z -0.000391 0.000000 0.000000 -0.000000 0.000000
|
|
6 CU 1 S -0.000000 0.000000 0.157836 -0.000000 -0.130198
|
|
7 CU 1 X -0.000000 0.000000 0.000000 -0.000000 0.000000
|
|
8 CU 1 Y -0.000000 0.000000 0.000000 -0.000102 0.000000
|
|
9 CU 1 Z 0.001384 0.000000 0.000000 -0.000000 0.000000
|
|
10 CU 1 S -0.000000 0.000000 -0.239107 -0.000000 0.460532
|
|
11 CU 1 X -0.000000 0.000000 0.000000 -0.000000 0.000000
|
|
12 CU 1 Y -0.000000 0.000000 0.000000 -0.000439 0.000000
|
|
13 CU 1 Z 0.000918 0.000000 0.000000 -0.000000 0.000000
|
|
14 CU 1 S -0.000000 0.000000 0.080643 -0.000000 -0.849126
|
|
15 CU 1 X -0.000000 0.000000 0.000000 -0.000000 0.000000
|
|
16 CU 1 Y -0.000000 0.000000 0.000000 0.000467 0.000000
|
|
17 CU 1 Z -0.006775 0.000000 0.000000 -0.000000 0.000000
|
|
18 CU 1 XX -0.000000 0.463097 -0.240269 -0.000000 -0.037844
|
|
19 CU 1 YY -0.000000 0.000000 0.480538 -0.000000 0.075689
|
|
20 CU 1 ZZ -0.000000 -0.463097 -0.240269 -0.000000 -0.037844
|
|
21 CU 1 XY 0.621001 0.000000 0.000000 -0.000000 0.000000
|
|
22 CU 1 XZ -0.000000 0.000000 0.000000 0.761930 0.000000
|
|
23 CU 1 YZ -0.000000 0.000000 0.000000 -0.000000 0.000000
|
|
24 CU 1 XX -0.000000 0.262614 -0.136141 -0.000000 -0.021771
|
|
25 CU 1 YY -0.000000 0.000000 0.272281 -0.000000 0.043541
|
|
26 CU 1 ZZ -0.000000 -0.262614 -0.136141 -0.000000 -0.021771
|
|
27 CU 1 XY 0.361652 0.000000 0.000000 -0.000000 0.000000
|
|
28 CU 1 XZ -0.000000 0.000000 0.000000 0.401047 0.000000
|
|
29 CU 1 YZ -0.000000 0.000000 0.000000 -0.000000 0.000000
|
|
30 N 2 S -0.000074 0.000000 -0.011539 -0.018299 0.004519
|
|
31 N 2 S 0.000483 0.000000 0.029146 0.040805 0.021120
|
|
32 N 2 X -0.007460 0.125536 0.133407 0.061884 0.087169
|
|
33 N 2 Y 0.145821 0.000000 0.000048 0.000403 0.142423
|
|
34 N 2 Z -0.004538 0.125536 -0.133407 -0.061884 -0.087169
|
|
35 N 2 S -0.001118 0.000000 0.024530 0.067974 -0.299245
|
|
36 N 2 X -0.005619 0.058075 0.091836 0.062999 0.226853
|
|
37 N 2 Y 0.064000 0.000000 0.001837 0.001417 0.425918
|
|
38 N 2 Z -0.003972 0.058075 -0.091836 -0.062999 -0.226853
|
|
39 N 3 S 0.000074 0.000000 -0.011539 -0.018299 0.004519
|
|
40 N 3 S -0.000483 0.000000 0.029146 0.040805 0.021120
|
|
41 N 3 X -0.007460 -0.125536 -0.133407 -0.061884 -0.087169
|
|
42 N 3 Y -0.145821 0.000000 0.000048 0.000403 0.142423
|
|
43 N 3 Z -0.004538 -0.125536 0.133407 0.061884 0.087169
|
|
44 N 3 S 0.001118 0.000000 0.024530 0.067974 -0.299245
|
|
45 N 3 X -0.005619 -0.058075 -0.091836 -0.062999 -0.226853
|
|
46 N 3 Y -0.064000 0.000000 0.001837 0.001417 0.425918
|
|
47 N 3 Z -0.003972 -0.058075 0.091836 0.062999 0.226853
|
|
48 N 4 S 0.000074 0.000000 -0.011539 0.018299 0.004519
|
|
49 N 4 S -0.000483 0.000000 0.029146 -0.040805 0.021120
|
|
50 N 4 X 0.007460 0.125536 0.133407 -0.061884 0.087169
|
|
51 N 4 Y 0.145821 0.000000 -0.000048 0.000403 -0.142423
|
|
52 N 4 Z -0.004538 -0.125536 0.133407 -0.061884 0.087169
|
|
53 N 4 S 0.001118 0.000000 0.024530 -0.067974 -0.299245
|
|
54 N 4 X 0.005619 0.058075 0.091836 -0.062999 0.226853
|
|
55 N 4 Y 0.064000 0.000000 -0.001837 0.001417 -0.425918
|
|
56 N 4 Z -0.003972 -0.058075 0.091836 -0.062999 0.226853
|
|
57 N 5 S -0.000074 0.000000 -0.011539 0.018299 0.004519
|
|
58 N 5 S 0.000483 0.000000 0.029146 -0.040805 0.021120
|
|
59 N 5 X 0.007460 -0.125536 -0.133407 0.061884 -0.087169
|
|
60 N 5 Y -0.145821 0.000000 -0.000048 0.000403 -0.142423
|
|
61 N 5 Z -0.004538 0.125536 -0.133407 0.061884 -0.087169
|
|
62 N 5 S -0.001118 0.000000 0.024530 -0.067974 -0.299245
|
|
63 N 5 X 0.005619 -0.058075 -0.091836 0.062999 -0.226853
|
|
64 N 5 Y -0.064000 0.000000 -0.001837 0.001417 -0.425918
|
|
65 N 5 Z -0.003972 0.058075 -0.091836 0.062999 -0.226853
|
|
66 H 6 S -0.090164 0.000000 -0.027515 -0.004375 0.060617
|
|
67 H 6 S -0.046711 0.000000 -0.014922 -0.008462 1.001826
|
|
68 H 7 S 0.090164 0.000000 -0.027515 -0.004375 0.060617
|
|
69 H 7 S 0.046711 0.000000 -0.014922 -0.008462 1.001826
|
|
70 H 8 S 0.090164 0.000000 -0.027515 0.004375 0.060617
|
|
71 H 8 S 0.046711 0.000000 -0.014922 0.008462 1.001826
|
|
72 H 9 S -0.090164 0.000000 -0.027515 0.004375 0.060617
|
|
73 H 9 S -0.046711 0.000000 -0.014922 0.008462 1.001826
|
|
74 H 10 S 0.050487 -0.093876 -0.027528 -0.005115 -0.010641
|
|
75 H 10 S 0.023973 -0.050857 -0.019749 -0.009852 -0.031787
|
|
76 H 11 S -0.050487 -0.093876 -0.027528 -0.005115 -0.010641
|
|
77 H 11 S -0.023973 -0.050857 -0.019749 -0.009852 -0.031787
|
|
78 H 12 S -0.050487 -0.093876 -0.027528 0.005115 -0.010641
|
|
79 H 12 S -0.023973 -0.050857 -0.019749 0.009852 -0.031787
|
|
80 H 13 S 0.050487 -0.093876 -0.027528 0.005115 -0.010641
|
|
81 H 13 S 0.023973 -0.050857 -0.019749 0.009852 -0.031787
|
|
82 H 14 S 0.041059 0.093876 -0.027528 -0.005115 -0.010641
|
|
83 H 14 S 0.026792 0.050857 -0.019749 -0.009852 -0.031787
|
|
84 H 15 S -0.041059 0.093876 -0.027528 -0.005115 -0.010641
|
|
85 H 15 S -0.026792 0.050857 -0.019749 -0.009852 -0.031787
|
|
86 H 16 S -0.041059 0.093876 -0.027528 0.005115 -0.010641
|
|
87 H 16 S -0.026792 0.050857 -0.019749 0.009852 -0.031787
|
|
88 H 17 S 0.041059 0.093876 -0.027528 0.005115 -0.010641
|
|
89 H 17 S 0.026792 0.050857 -0.019749 0.009852 -0.031787
|
|
|
|
36 37 38 39 40
|
|
-0.0248 -0.0112 -0.0112 -0.0091 0.0626
|
|
A B3 B1 B3 A
|
|
1 CU 1 S -0.000000 -0.000000 0.000000 -0.000000 0.015987
|
|
2 CU 1 S -0.000000 -0.000000 0.000000 -0.000000 0.169650
|
|
3 CU 1 X -0.000000 0.013708 0.000000 -0.011368 0.000000
|
|
4 CU 1 Y -0.000000 -0.000000 0.000000 -0.000000 0.000000
|
|
5 CU 1 Z -0.000000 -0.000000 -0.013708 -0.000000 0.000000
|
|
6 CU 1 S -0.000000 -0.000000 0.000000 -0.000000 0.047225
|
|
7 CU 1 X -0.000000 -0.024820 0.000000 0.022477 0.000000
|
|
8 CU 1 Y -0.000000 -0.000000 0.000000 -0.000000 0.000000
|
|
9 CU 1 Z -0.000000 -0.000000 0.024820 -0.000000 0.000000
|
|
10 CU 1 S -0.000000 -0.000000 0.000000 -0.000000 2.457765
|
|
11 CU 1 X -0.000000 0.149958 0.000000 -0.110104 0.000000
|
|
12 CU 1 Y -0.000000 -0.000000 0.000000 -0.000000 0.000000
|
|
13 CU 1 Z -0.000000 -0.000000 -0.149958 -0.000000 0.000000
|
|
14 CU 1 S -0.000000 -0.000000 0.000000 -0.000000 2.347565
|
|
15 CU 1 X -0.000000 0.118506 0.000000 0.150516 0.000000
|
|
16 CU 1 Y -0.000000 -0.000000 0.000000 -0.000000 0.000000
|
|
17 CU 1 Z -0.000000 -0.000000 -0.118506 -0.000000 0.000000
|
|
18 CU 1 XX -0.053635 -0.000000 0.000000 -0.000000 -0.030885
|
|
19 CU 1 YY -0.000000 -0.000000 0.000000 -0.000000 0.061771
|
|
20 CU 1 ZZ 0.053635 -0.000000 0.000000 -0.000000 -0.030885
|
|
21 CU 1 XY -0.000000 -0.000000 -0.042499 -0.000000 0.000000
|
|
22 CU 1 XZ -0.000000 -0.000000 0.000000 -0.000000 0.000000
|
|
23 CU 1 YZ -0.000000 0.042499 0.000000 0.020409 0.000000
|
|
24 CU 1 XX -0.022999 -0.000000 0.000000 -0.000000 -0.020959
|
|
25 CU 1 YY -0.000000 -0.000000 0.000000 -0.000000 0.041919
|
|
26 CU 1 ZZ 0.022999 -0.000000 0.000000 -0.000000 -0.020959
|
|
27 CU 1 XY -0.000000 -0.000000 -0.016580 -0.000000 0.000000
|
|
28 CU 1 XZ -0.000000 -0.000000 0.000000 -0.000000 0.000000
|
|
29 CU 1 YZ -0.000000 0.016580 0.000000 0.011717 0.000000
|
|
30 N 2 S -0.000000 -0.010321 -0.010321 0.016624 -0.038822
|
|
31 N 2 S -0.000000 0.022458 0.022458 -0.029657 0.090689
|
|
32 N 2 X -0.122082 0.100503 -0.079770 -0.053389 0.058043
|
|
33 N 2 Y -0.000000 -0.098001 -0.098001 -0.137309 -0.043440
|
|
34 N 2 Z -0.122082 0.079770 -0.100503 -0.061259 -0.058043
|
|
35 N 2 S -0.000000 0.121034 0.121034 -0.248515 0.439898
|
|
36 N 2 X -0.373552 0.285443 -0.251823 -0.211262 0.076261
|
|
37 N 2 Y -0.000000 -0.370994 -0.370994 -0.382829 -0.112946
|
|
38 N 2 Z -0.373552 0.251823 -0.285443 -0.285464 -0.076261
|
|
39 N 3 S -0.000000 0.010321 0.010321 -0.016624 -0.038822
|
|
40 N 3 S -0.000000 -0.022458 -0.022458 0.029657 0.090689
|
|
41 N 3 X 0.122082 0.100503 -0.079770 -0.053389 -0.058043
|
|
42 N 3 Y -0.000000 0.098001 0.098001 0.137309 -0.043440
|
|
43 N 3 Z 0.122082 0.079770 -0.100503 -0.061259 0.058043
|
|
44 N 3 S -0.000000 -0.121034 -0.121034 0.248515 0.439898
|
|
45 N 3 X 0.373552 0.285443 -0.251823 -0.211262 -0.076261
|
|
46 N 3 Y -0.000000 0.370994 0.370994 0.382829 -0.112946
|
|
47 N 3 Z 0.373552 0.251823 -0.285443 -0.285464 0.076261
|
|
48 N 4 S -0.000000 -0.010321 0.010321 0.016624 -0.038822
|
|
49 N 4 S -0.000000 0.022458 -0.022458 -0.029657 0.090689
|
|
50 N 4 X -0.122082 0.100503 0.079770 -0.053389 0.058043
|
|
51 N 4 Y -0.000000 0.098001 -0.098001 0.137309 0.043440
|
|
52 N 4 Z 0.122082 -0.079770 -0.100503 0.061259 0.058043
|
|
53 N 4 S -0.000000 0.121034 -0.121034 -0.248515 0.439898
|
|
54 N 4 X -0.373552 0.285443 0.251823 -0.211262 0.076261
|
|
55 N 4 Y -0.000000 0.370994 -0.370994 0.382829 0.112946
|
|
56 N 4 Z 0.373552 -0.251823 -0.285443 0.285464 0.076261
|
|
57 N 5 S -0.000000 0.010321 -0.010321 -0.016624 -0.038822
|
|
58 N 5 S -0.000000 -0.022458 0.022458 0.029657 0.090689
|
|
59 N 5 X 0.122082 0.100503 0.079770 -0.053389 -0.058043
|
|
60 N 5 Y -0.000000 -0.098001 0.098001 -0.137309 0.043440
|
|
61 N 5 Z -0.122082 -0.079770 -0.100503 0.061259 -0.058043
|
|
62 N 5 S -0.000000 -0.121034 0.121034 0.248515 0.439898
|
|
63 N 5 X 0.373552 0.285443 0.251823 -0.211262 -0.076261
|
|
64 N 5 Y -0.000000 -0.370994 0.370994 -0.382829 0.112946
|
|
65 N 5 Z -0.373552 -0.251823 -0.285443 0.285464 -0.076261
|
|
66 H 6 S -0.000000 -0.059491 -0.059491 -0.016709 -0.000546
|
|
67 H 6 S -0.000000 -0.586985 -0.586985 -0.484956 -0.523337
|
|
68 H 7 S -0.000000 0.059491 0.059491 0.016709 -0.000546
|
|
69 H 7 S -0.000000 0.586985 0.586985 0.484956 -0.523337
|
|
70 H 8 S -0.000000 -0.059491 0.059491 -0.016709 -0.000546
|
|
71 H 8 S -0.000000 -0.586985 0.586985 -0.484956 -0.523337
|
|
72 H 9 S -0.000000 0.059491 -0.059491 0.016709 -0.000546
|
|
73 H 9 S -0.000000 0.586985 -0.586985 0.484956 -0.523337
|
|
74 H 10 S -0.038003 0.058009 -0.008569 -0.034492 0.013049
|
|
75 H 10 S -0.711165 0.784621 -0.290428 -0.004061 -0.232366
|
|
76 H 11 S -0.038003 -0.058009 0.008569 0.034492 0.013049
|
|
77 H 11 S -0.711165 -0.784621 0.290428 0.004061 -0.232366
|
|
78 H 12 S -0.038003 0.058009 0.008569 -0.034492 0.013049
|
|
79 H 12 S -0.711165 0.784621 0.290428 -0.004061 -0.232366
|
|
80 H 13 S -0.038003 -0.058009 -0.008569 0.034492 0.013049
|
|
81 H 13 S -0.711165 -0.784621 -0.290428 0.004061 -0.232366
|
|
82 H 14 S 0.038003 -0.008569 0.058009 0.071237 0.013049
|
|
83 H 14 S 0.711165 -0.290428 0.784621 0.930542 -0.232366
|
|
84 H 15 S 0.038003 0.008569 -0.058009 -0.071237 0.013049
|
|
85 H 15 S 0.711165 0.290428 -0.784621 -0.930542 -0.232366
|
|
86 H 16 S 0.038003 -0.008569 -0.058009 0.071237 0.013049
|
|
87 H 16 S 0.711165 -0.290428 -0.784621 0.930542 -0.232366
|
|
88 H 17 S 0.038003 0.008569 0.058009 -0.071237 0.013049
|
|
89 H 17 S 0.711165 0.290428 0.784621 -0.930542 -0.232366
|
|
|
|
41 42 43 44 45
|
|
1.2698 0.7215 0.8612 0.8893 2.1811
|
|
A A A A A
|
|
1 CU 1 S 0.005172 -0.002609 -0.000000 -0.000333 0.003447
|
|
2 CU 1 S 0.057125 0.027630 -0.000000 0.003862 0.036125
|
|
3 CU 1 X 0.000000 -0.000000 -0.000000 0.000000 0.000000
|
|
4 CU 1 Y 0.000000 -0.000000 -0.000000 0.000000 0.000000
|
|
5 CU 1 Z 0.000000 -0.000000 -0.000000 0.000000 0.000000
|
|
6 CU 1 S 0.015472 0.108200 -0.000000 0.014266 0.005844
|
|
7 CU 1 X 0.000000 -0.000000 -0.000000 0.000000 0.000000
|
|
8 CU 1 Y 0.000000 -0.000000 -0.000000 0.000000 0.000000
|
|
9 CU 1 Z 0.000000 -0.000000 -0.000000 0.000000 0.000000
|
|
10 CU 1 S 0.926517 0.778577 -0.000000 0.111938 0.597025
|
|
11 CU 1 X 0.000000 -0.000000 -0.000000 0.000000 0.000000
|
|
12 CU 1 Y 0.000000 -0.000000 -0.000000 0.000000 0.000000
|
|
13 CU 1 Z 0.000000 -0.000000 -0.000000 0.000000 0.000000
|
|
14 CU 1 S 0.549174 -0.362912 -0.000000 -0.110212 -0.198647
|
|
15 CU 1 X 0.000000 -0.000000 -0.000000 0.000000 0.000000
|
|
16 CU 1 Y 0.000000 -0.000000 -0.000000 0.000000 0.000000
|
|
17 CU 1 Z 0.000000 -0.000000 -0.000000 0.000000 0.000000
|
|
18 CU 1 XX -0.089421 -0.029078 -0.046328 -0.001001 0.382008
|
|
19 CU 1 YY 0.178843 0.058157 -0.000000 0.002001 -0.764016
|
|
20 CU 1 ZZ -0.089421 -0.029078 0.046328 -0.001001 0.382008
|
|
21 CU 1 XY 0.000000 -0.000000 -0.000000 0.000000 0.000000
|
|
22 CU 1 XZ 0.000000 -0.000000 -0.000000 0.000000 0.000000
|
|
23 CU 1 YZ 0.000000 -0.000000 -0.000000 0.000000 0.000000
|
|
24 CU 1 XX 0.053946 -0.031480 -0.000765 -0.007224 -0.534101
|
|
25 CU 1 YY -0.107891 0.062960 -0.000000 0.014448 1.068202
|
|
26 CU 1 ZZ 0.053946 -0.031480 0.000765 -0.007224 -0.534101
|
|
27 CU 1 XY 0.000000 -0.000000 -0.000000 0.000000 0.000000
|
|
28 CU 1 XZ 0.000000 -0.000000 -0.000000 0.000000 0.000000
|
|
29 CU 1 YZ 0.000000 -0.000000 -0.000000 0.000000 0.000000
|
|
30 N 2 S -0.015113 0.018507 -0.000000 0.020829 -0.014267
|
|
31 N 2 S -0.893902 -0.175807 -0.000000 -0.172083 -0.253148
|
|
32 N 2 X 0.015092 -0.236678 0.336314 0.028342 -0.016454
|
|
33 N 2 Y 0.000928 -0.106278 -0.000000 -0.425549 -0.008638
|
|
34 N 2 Z -0.015092 0.236678 0.336314 -0.028342 0.016454
|
|
35 N 2 S 1.953172 0.066598 -0.000000 0.129612 0.590042
|
|
36 N 2 X -0.220758 0.467392 -0.380277 0.074431 0.122024
|
|
37 N 2 Y -0.021258 0.436218 -0.000000 0.507307 0.031097
|
|
38 N 2 Z 0.220758 -0.467392 -0.380277 -0.074431 -0.122024
|
|
39 N 3 S -0.015113 0.018507 -0.000000 0.020829 -0.014267
|
|
40 N 3 S -0.893902 -0.175807 -0.000000 -0.172083 -0.253148
|
|
41 N 3 X -0.015092 0.236678 -0.336314 -0.028342 0.016454
|
|
42 N 3 Y 0.000928 -0.106278 -0.000000 -0.425549 -0.008638
|
|
43 N 3 Z 0.015092 -0.236678 -0.336314 0.028342 -0.016454
|
|
44 N 3 S 1.953172 0.066598 -0.000000 0.129612 0.590042
|
|
45 N 3 X 0.220758 -0.467392 0.380277 -0.074431 -0.122024
|
|
46 N 3 Y -0.021258 0.436218 -0.000000 0.507307 0.031097
|
|
47 N 3 Z -0.220758 0.467392 0.380277 0.074431 0.122024
|
|
48 N 4 S -0.015113 0.018507 -0.000000 0.020829 -0.014267
|
|
49 N 4 S -0.893902 -0.175807 -0.000000 -0.172083 -0.253148
|
|
50 N 4 X 0.015092 -0.236678 0.336314 0.028342 -0.016454
|
|
51 N 4 Y -0.000928 0.106278 -0.000000 0.425549 0.008638
|
|
52 N 4 Z 0.015092 -0.236678 -0.336314 0.028342 -0.016454
|
|
53 N 4 S 1.953172 0.066598 -0.000000 0.129612 0.590042
|
|
54 N 4 X -0.220758 0.467392 -0.380277 0.074431 0.122024
|
|
55 N 4 Y 0.021258 -0.436218 -0.000000 -0.507307 -0.031097
|
|
56 N 4 Z -0.220758 0.467392 0.380277 0.074431 0.122024
|
|
57 N 5 S -0.015113 0.018507 -0.000000 0.020829 -0.014267
|
|
58 N 5 S -0.893902 -0.175807 -0.000000 -0.172083 -0.253148
|
|
59 N 5 X -0.015092 0.236678 -0.336314 -0.028342 0.016454
|
|
60 N 5 Y -0.000928 0.106278 -0.000000 0.425549 0.008638
|
|
61 N 5 Z -0.015092 0.236678 0.336314 -0.028342 0.016454
|
|
62 N 5 S 1.953172 0.066598 -0.000000 0.129612 0.590042
|
|
63 N 5 X 0.220758 -0.467392 0.380277 -0.074431 -0.122024
|
|
64 N 5 Y 0.021258 -0.436218 -0.000000 -0.507307 -0.031097
|
|
65 N 5 Z 0.220758 -0.467392 -0.380277 -0.074431 -0.122024
|
|
66 H 6 S -0.300761 0.418136 -0.000000 -0.173107 -0.072969
|
|
67 H 6 S -0.333167 0.064227 -0.000000 0.577446 0.014087
|
|
68 H 7 S -0.300761 0.418136 -0.000000 -0.173107 -0.072969
|
|
69 H 7 S -0.333167 0.064227 -0.000000 0.577446 0.014087
|
|
70 H 8 S -0.300761 0.418136 -0.000000 -0.173107 -0.072969
|
|
71 H 8 S -0.333167 0.064227 -0.000000 0.577446 0.014087
|
|
72 H 9 S -0.300761 0.418136 -0.000000 -0.173107 -0.072969
|
|
73 H 9 S -0.333167 0.064227 -0.000000 0.577446 0.014087
|
|
74 H 10 S -0.241990 -0.062496 0.326070 0.334359 -0.069388
|
|
75 H 10 S -0.396855 0.121029 -0.575000 -0.377480 -0.043312
|
|
76 H 11 S -0.241990 -0.062496 0.326070 0.334359 -0.069388
|
|
77 H 11 S -0.396855 0.121029 -0.575000 -0.377480 -0.043312
|
|
78 H 12 S -0.241990 -0.062496 0.326070 0.334359 -0.069388
|
|
79 H 12 S -0.396855 0.121029 -0.575000 -0.377480 -0.043312
|
|
80 H 13 S -0.241990 -0.062496 0.326070 0.334359 -0.069388
|
|
81 H 13 S -0.396855 0.121029 -0.575000 -0.377480 -0.043312
|
|
82 H 14 S -0.241990 -0.062496 -0.326070 0.334359 -0.069388
|
|
83 H 14 S -0.396855 0.121029 0.575000 -0.377480 -0.043312
|
|
84 H 15 S -0.241990 -0.062496 -0.326070 0.334359 -0.069388
|
|
85 H 15 S -0.396855 0.121029 0.575000 -0.377480 -0.043312
|
|
86 H 16 S -0.241990 -0.062496 -0.326070 0.334359 -0.069388
|
|
87 H 16 S -0.396855 0.121029 0.575000 -0.377480 -0.043312
|
|
88 H 17 S -0.241990 -0.062496 -0.326070 0.334359 -0.069388
|
|
89 H 17 S -0.396855 0.121029 0.575000 -0.377480 -0.043312
|
|
|
|
46 47 48 49 50
|
|
2.0877 0.6431 0.9311 -0.0649 0.4082
|
|
A A A A A
|
|
1 CU 1 S 0.000000 -0.002964 -0.001337 -0.008900 0.000000
|
|
2 CU 1 S 0.000000 0.023866 0.003932 -0.019798 0.000000
|
|
3 CU 1 X 0.000000 0.000000 0.000000 -0.000000 0.000000
|
|
4 CU 1 Y 0.000000 0.000000 0.000000 -0.000000 0.000000
|
|
5 CU 1 Z 0.000000 0.000000 0.000000 -0.000000 0.000000
|
|
6 CU 1 S 0.000000 0.108241 0.036272 0.137165 0.000000
|
|
7 CU 1 X 0.000000 0.000000 0.000000 -0.000000 0.000000
|
|
8 CU 1 Y 0.000000 0.000000 0.000000 -0.000000 0.000000
|
|
9 CU 1 Z 0.000000 0.000000 0.000000 -0.000000 0.000000
|
|
10 CU 1 S 0.000000 0.699999 0.126036 0.055374 0.000000
|
|
11 CU 1 X 0.000000 0.000000 0.000000 -0.000000 0.000000
|
|
12 CU 1 Y 0.000000 0.000000 0.000000 -0.000000 0.000000
|
|
13 CU 1 Z 0.000000 0.000000 0.000000 -0.000000 0.000000
|
|
14 CU 1 S 0.000000 -0.097902 0.744491 1.382328 0.000000
|
|
15 CU 1 X 0.000000 0.000000 0.000000 -0.000000 0.000000
|
|
16 CU 1 Y 0.000000 0.000000 0.000000 -0.000000 0.000000
|
|
17 CU 1 Z 0.000000 0.000000 0.000000 -0.000000 0.000000
|
|
18 CU 1 XX 0.664646 -0.015317 0.013184 0.041683 0.131644
|
|
19 CU 1 YY 0.000000 0.030633 -0.026368 -0.083365 0.000000
|
|
20 CU 1 ZZ -0.664646 -0.015317 0.013184 0.041683 -0.131644
|
|
21 CU 1 XY 0.000000 0.000000 0.000000 -0.000000 0.000000
|
|
22 CU 1 XZ 0.000000 0.000000 0.000000 -0.000000 0.000000
|
|
23 CU 1 YZ 0.000000 0.000000 0.000000 -0.000000 0.000000
|
|
24 CU 1 XX -0.899866 -0.029666 -0.002436 0.024231 -0.000318
|
|
25 CU 1 YY 0.000000 0.059331 0.004872 -0.048462 0.000000
|
|
26 CU 1 ZZ 0.899866 -0.029666 -0.002436 0.024231 0.000318
|
|
27 CU 1 XY 0.000000 0.000000 0.000000 -0.000000 0.000000
|
|
28 CU 1 XZ 0.000000 0.000000 0.000000 -0.000000 0.000000
|
|
29 CU 1 YZ 0.000000 0.000000 0.000000 -0.000000 0.000000
|
|
30 N 2 S 0.000000 0.006843 0.035875 -0.025333 0.000000
|
|
31 N 2 S 0.000000 -0.052409 -0.368171 0.022544 0.000000
|
|
32 N 2 X 0.052922 -0.227829 0.171689 -0.072024 -0.165161
|
|
33 N 2 Y 0.000000 0.225007 0.231103 0.083313 0.000000
|
|
34 N 2 Z 0.052922 0.227829 -0.171689 0.072024 -0.165161
|
|
35 N 2 S 0.000000 -0.004988 0.525343 0.521268 0.000000
|
|
36 N 2 X -0.191607 0.384350 -0.172952 -0.242233 0.409214
|
|
37 N 2 Y 0.000000 -0.526132 -0.372939 0.310667 0.000000
|
|
38 N 2 Z -0.191607 -0.384350 0.172952 0.242233 0.409214
|
|
39 N 3 S 0.000000 0.006843 0.035875 -0.025333 0.000000
|
|
40 N 3 S 0.000000 -0.052409 -0.368171 0.022544 0.000000
|
|
41 N 3 X -0.052922 0.227829 -0.171689 0.072024 0.165161
|
|
42 N 3 Y 0.000000 0.225007 0.231103 0.083313 0.000000
|
|
43 N 3 Z -0.052922 -0.227829 0.171689 -0.072024 0.165161
|
|
44 N 3 S 0.000000 -0.004988 0.525343 0.521268 0.000000
|
|
45 N 3 X 0.191607 -0.384350 0.172952 0.242233 -0.409214
|
|
46 N 3 Y 0.000000 -0.526132 -0.372939 0.310667 0.000000
|
|
47 N 3 Z 0.191607 0.384350 -0.172952 -0.242233 -0.409214
|
|
48 N 4 S 0.000000 0.006843 0.035875 -0.025333 0.000000
|
|
49 N 4 S 0.000000 -0.052409 -0.368171 0.022544 0.000000
|
|
50 N 4 X 0.052922 -0.227829 0.171689 -0.072024 -0.165161
|
|
51 N 4 Y 0.000000 -0.225007 -0.231103 -0.083313 0.000000
|
|
52 N 4 Z -0.052922 -0.227829 0.171689 -0.072024 0.165161
|
|
53 N 4 S 0.000000 -0.004988 0.525343 0.521268 0.000000
|
|
54 N 4 X -0.191607 0.384350 -0.172952 -0.242233 0.409214
|
|
55 N 4 Y 0.000000 0.526132 0.372939 -0.310667 0.000000
|
|
56 N 4 Z 0.191607 0.384350 -0.172952 -0.242233 -0.409214
|
|
57 N 5 S 0.000000 0.006843 0.035875 -0.025333 0.000000
|
|
58 N 5 S 0.000000 -0.052409 -0.368171 0.022544 0.000000
|
|
59 N 5 X -0.052922 0.227829 -0.171689 0.072024 0.165161
|
|
60 N 5 Y 0.000000 -0.225007 -0.231103 -0.083313 0.000000
|
|
61 N 5 Z 0.052922 0.227829 -0.171689 0.072024 -0.165161
|
|
62 N 5 S 0.000000 -0.004988 0.525343 0.521268 0.000000
|
|
63 N 5 X 0.191607 -0.384350 0.172952 0.242233 -0.409214
|
|
64 N 5 Y 0.000000 0.526132 0.372939 -0.310667 0.000000
|
|
65 N 5 Z -0.191607 -0.384350 0.172952 0.242233 0.409214
|
|
66 H 6 S 0.000000 -0.239250 0.409439 0.033270 0.000000
|
|
67 H 6 S 0.000000 0.106355 -0.742444 0.004135 0.000000
|
|
68 H 7 S 0.000000 -0.239250 0.409439 0.033270 0.000000
|
|
69 H 7 S 0.000000 0.106355 -0.742444 0.004135 0.000000
|
|
70 H 8 S 0.000000 -0.239250 0.409439 0.033270 0.000000
|
|
71 H 8 S 0.000000 0.106355 -0.742444 0.004135 0.000000
|
|
72 H 9 S 0.000000 -0.239250 0.409439 0.033270 0.000000
|
|
73 H 9 S 0.000000 0.106355 -0.742444 0.004135 0.000000
|
|
74 H 10 S -0.043291 0.198653 0.247376 -0.036115 0.321456
|
|
75 H 10 S -0.136394 0.046653 -0.198050 -0.668606 0.038867
|
|
76 H 11 S -0.043291 0.198653 0.247376 -0.036115 0.321456
|
|
77 H 11 S -0.136394 0.046653 -0.198050 -0.668606 0.038867
|
|
78 H 12 S -0.043291 0.198653 0.247376 -0.036115 0.321456
|
|
79 H 12 S -0.136394 0.046653 -0.198050 -0.668606 0.038867
|
|
80 H 13 S -0.043291 0.198653 0.247376 -0.036115 0.321456
|
|
81 H 13 S -0.136394 0.046653 -0.198050 -0.668606 0.038867
|
|
82 H 14 S 0.043291 0.198653 0.247376 -0.036115 -0.321456
|
|
83 H 14 S 0.136394 0.046653 -0.198050 -0.668606 -0.038867
|
|
84 H 15 S 0.043291 0.198653 0.247376 -0.036115 -0.321456
|
|
85 H 15 S 0.136394 0.046653 -0.198050 -0.668606 -0.038867
|
|
86 H 16 S 0.043291 0.198653 0.247376 -0.036115 -0.321456
|
|
87 H 16 S 0.136394 0.046653 -0.198050 -0.668606 -0.038867
|
|
88 H 17 S 0.043291 0.198653 0.247376 -0.036115 -0.321456
|
|
89 H 17 S 0.136394 0.046653 -0.198050 -0.668606 -0.038867
|
|
|
|
51 52 53 54 55
|
|
-0.2027 0.0991 1.5885 -0.1586 0.9038
|
|
A B1 B1 B1 B1
|
|
1 CU 1 S -0.009781 -0.000000 0.000000 -0.000000 0.000000
|
|
2 CU 1 S -0.004698 -0.000000 0.000000 -0.000000 0.000000
|
|
3 CU 1 X -0.000000 -0.000000 0.000000 -0.000000 0.000000
|
|
4 CU 1 Y -0.000000 -0.000000 0.000000 -0.000000 0.000000
|
|
5 CU 1 Z -0.000000 -0.003585 -0.062073 0.000928 -0.015903
|
|
6 CU 1 S 0.187124 -0.000000 0.000000 -0.000000 0.000000
|
|
7 CU 1 X -0.000000 -0.000000 0.000000 -0.000000 0.000000
|
|
8 CU 1 Y -0.000000 -0.000000 0.000000 -0.000000 0.000000
|
|
9 CU 1 Z -0.000000 -0.022962 -0.073609 -0.034419 0.045519
|
|
10 CU 1 S 0.407574 -0.000000 0.000000 -0.000000 0.000000
|
|
11 CU 1 X -0.000000 -0.000000 0.000000 -0.000000 0.000000
|
|
12 CU 1 Y -0.000000 -0.000000 0.000000 -0.000000 0.000000
|
|
13 CU 1 Z -0.000000 -0.243826 -2.039214 -0.217934 -0.068843
|
|
14 CU 1 S 1.613140 -0.000000 0.000000 -0.000000 0.000000
|
|
15 CU 1 X -0.000000 -0.000000 0.000000 -0.000000 0.000000
|
|
16 CU 1 Y -0.000000 -0.000000 0.000000 -0.000000 0.000000
|
|
17 CU 1 Z -0.000000 2.771535 0.452507 1.580821 -0.150019
|
|
18 CU 1 XX 0.049462 -0.000000 0.000000 -0.000000 0.000000
|
|
19 CU 1 YY -0.098925 -0.000000 0.000000 -0.000000 0.000000
|
|
20 CU 1 ZZ 0.049462 -0.000000 0.000000 -0.000000 0.000000
|
|
21 CU 1 XY -0.000000 0.005568 -0.000073 0.002506 0.039488
|
|
22 CU 1 XZ -0.000000 -0.000000 0.000000 -0.000000 0.000000
|
|
23 CU 1 YZ -0.000000 -0.000000 0.000000 -0.000000 0.000000
|
|
24 CU 1 XX 0.026057 -0.000000 0.000000 -0.000000 0.000000
|
|
25 CU 1 YY -0.052114 -0.000000 0.000000 -0.000000 0.000000
|
|
26 CU 1 ZZ 0.026057 -0.000000 0.000000 -0.000000 0.000000
|
|
27 CU 1 XY -0.000000 0.000452 -0.000071 0.001118 -0.005846
|
|
28 CU 1 XZ -0.000000 -0.000000 0.000000 -0.000000 0.000000
|
|
29 CU 1 YZ -0.000000 -0.000000 0.000000 -0.000000 0.000000
|
|
30 N 2 S 0.050023 -0.038268 -0.023675 0.040983 -0.018621
|
|
31 N 2 S -0.086962 0.045556 -0.971667 -0.072344 0.067213
|
|
32 N 2 X -0.014566 -0.071476 -0.090974 -0.006709 -0.131569
|
|
33 N 2 Y 0.006555 -0.040333 0.000779 0.004507 -0.349082
|
|
34 N 2 Z 0.014566 0.109375 0.129298 -0.066855 -0.281775
|
|
35 N 2 S -0.498212 0.850962 2.228741 -0.431767 0.108074
|
|
36 N 2 X -0.035125 -0.252337 0.301579 -0.044337 0.218713
|
|
37 N 2 Y 0.022276 -0.042991 -0.005389 0.014404 0.446222
|
|
38 N 2 Z 0.035125 0.343466 -0.174618 -0.090274 0.572432
|
|
39 N 3 S 0.050023 0.038268 0.023675 -0.040983 0.018621
|
|
40 N 3 S -0.086962 -0.045556 0.971667 0.072344 -0.067213
|
|
41 N 3 X 0.014566 -0.071476 -0.090974 -0.006709 -0.131569
|
|
42 N 3 Y 0.006555 0.040333 -0.000779 -0.004507 0.349082
|
|
43 N 3 Z -0.014566 0.109375 0.129298 -0.066855 -0.281775
|
|
44 N 3 S -0.498212 -0.850962 -2.228741 0.431767 -0.108074
|
|
45 N 3 X 0.035125 -0.252337 0.301579 -0.044337 0.218713
|
|
46 N 3 Y 0.022276 0.042991 0.005389 -0.014404 -0.446222
|
|
47 N 3 Z -0.035125 0.343466 -0.174618 -0.090274 0.572432
|
|
48 N 4 S 0.050023 0.038268 0.023675 -0.040983 0.018621
|
|
49 N 4 S -0.086962 -0.045556 0.971667 0.072344 -0.067213
|
|
50 N 4 X -0.014566 0.071476 0.090974 0.006709 0.131569
|
|
51 N 4 Y -0.006555 -0.040333 0.000779 0.004507 -0.349082
|
|
52 N 4 Z -0.014566 0.109375 0.129298 -0.066855 -0.281775
|
|
53 N 4 S -0.498212 -0.850962 -2.228741 0.431767 -0.108074
|
|
54 N 4 X -0.035125 0.252337 -0.301579 0.044337 -0.218713
|
|
55 N 4 Y -0.022276 -0.042991 -0.005389 0.014404 0.446222
|
|
56 N 4 Z -0.035125 0.343466 -0.174618 -0.090274 0.572432
|
|
57 N 5 S 0.050023 -0.038268 -0.023675 0.040983 -0.018621
|
|
58 N 5 S -0.086962 0.045556 -0.971667 -0.072344 0.067213
|
|
59 N 5 X 0.014566 0.071476 0.090974 0.006709 0.131569
|
|
60 N 5 Y -0.006555 0.040333 -0.000779 -0.004507 0.349082
|
|
61 N 5 Z 0.014566 0.109375 0.129298 -0.066855 -0.281775
|
|
62 N 5 S -0.498212 0.850962 2.228741 -0.431767 0.108074
|
|
63 N 5 X 0.035125 0.252337 -0.301579 0.044337 -0.218713
|
|
64 N 5 Y -0.022276 0.042991 0.005389 -0.014404 -0.446222
|
|
65 N 5 Z 0.035125 0.343466 -0.174618 -0.090274 0.572432
|
|
66 H 6 S 0.020968 -0.010485 -0.260054 0.024060 -0.425749
|
|
67 H 6 S 0.100495 -0.974925 -0.245217 0.031301 0.614735
|
|
68 H 7 S 0.020968 0.010485 0.260054 -0.024060 0.425749
|
|
69 H 7 S 0.100495 0.974925 0.245217 -0.031301 -0.614735
|
|
70 H 8 S 0.020968 0.010485 0.260054 -0.024060 0.425749
|
|
71 H 8 S 0.100495 0.974925 0.245217 -0.031301 -0.614735
|
|
72 H 9 S 0.020968 -0.010485 -0.260054 0.024060 -0.425749
|
|
73 H 9 S 0.100495 -0.974925 -0.245217 0.031301 0.614735
|
|
74 H 10 S 0.018436 -0.015223 -0.263460 0.030018 0.012574
|
|
75 H 10 S 0.055489 -0.479475 -0.167996 0.041566 -0.033303
|
|
76 H 11 S 0.018436 0.015223 0.263460 -0.030018 -0.012574
|
|
77 H 11 S 0.055489 0.479475 0.167996 -0.041566 0.033303
|
|
78 H 12 S 0.018436 0.015223 0.263460 -0.030018 -0.012574
|
|
79 H 12 S 0.055489 0.479475 0.167996 -0.041566 0.033303
|
|
80 H 13 S 0.018436 -0.015223 -0.263460 0.030018 0.012574
|
|
81 H 13 S 0.055489 -0.479475 -0.167996 0.041566 -0.033303
|
|
82 H 14 S 0.018436 -0.044493 -0.233238 0.006850 -0.003557
|
|
83 H 14 S 0.055489 -1.111069 -0.348296 -0.030808 -0.516360
|
|
84 H 15 S 0.018436 0.044493 0.233238 -0.006850 0.003557
|
|
85 H 15 S 0.055489 1.111069 0.348296 0.030808 0.516360
|
|
86 H 16 S 0.018436 0.044493 0.233238 -0.006850 0.003557
|
|
87 H 16 S 0.055489 1.111069 0.348296 0.030808 0.516360
|
|
88 H 17 S 0.018436 -0.044493 -0.233238 0.006850 -0.003557
|
|
89 H 17 S 0.055489 -1.111069 -0.348296 -0.030808 -0.516360
|
|
|
|
56 57 58 59 60
|
|
0.9054 2.0589 0.8443 0.7003 0.5499
|
|
B1 B1 B1 B1 B1
|
|
1 CU 1 S -0.000000 -0.000000 0.000000 0.000000 0.000000
|
|
2 CU 1 S -0.000000 -0.000000 0.000000 0.000000 0.000000
|
|
3 CU 1 X -0.000000 -0.000000 0.000000 0.000000 0.000000
|
|
4 CU 1 Y -0.000000 -0.000000 0.000000 0.000000 0.000000
|
|
5 CU 1 Z -0.001964 -0.001080 0.004892 0.047713 0.017810
|
|
6 CU 1 S -0.000000 -0.000000 0.000000 0.000000 0.000000
|
|
7 CU 1 X -0.000000 -0.000000 0.000000 0.000000 0.000000
|
|
8 CU 1 Y -0.000000 -0.000000 0.000000 0.000000 0.000000
|
|
9 CU 1 Z -0.014235 0.000949 0.101158 0.029433 -0.006361
|
|
10 CU 1 S -0.000000 -0.000000 0.000000 0.000000 0.000000
|
|
11 CU 1 X -0.000000 -0.000000 0.000000 0.000000 0.000000
|
|
12 CU 1 Y -0.000000 -0.000000 0.000000 0.000000 0.000000
|
|
13 CU 1 Z -0.147000 -0.019794 0.822679 1.359612 0.382400
|
|
14 CU 1 S -0.000000 -0.000000 0.000000 0.000000 0.000000
|
|
15 CU 1 X -0.000000 -0.000000 0.000000 0.000000 0.000000
|
|
16 CU 1 Y -0.000000 -0.000000 0.000000 0.000000 0.000000
|
|
17 CU 1 Z 0.429380 -0.074970 -0.073253 0.462408 -0.253831
|
|
18 CU 1 XX -0.000000 -0.000000 0.000000 0.000000 0.000000
|
|
19 CU 1 YY -0.000000 -0.000000 0.000000 0.000000 0.000000
|
|
20 CU 1 ZZ -0.000000 -0.000000 0.000000 0.000000 0.000000
|
|
21 CU 1 XY -0.047403 -0.772351 -0.005461 -0.026247 0.136260
|
|
22 CU 1 XZ -0.000000 -0.000000 0.000000 0.000000 0.000000
|
|
23 CU 1 YZ -0.000000 -0.000000 0.000000 0.000000 0.000000
|
|
24 CU 1 XX -0.000000 -0.000000 0.000000 0.000000 0.000000
|
|
25 CU 1 YY -0.000000 -0.000000 0.000000 0.000000 0.000000
|
|
26 CU 1 ZZ -0.000000 -0.000000 0.000000 0.000000 0.000000
|
|
27 CU 1 XY 0.013222 1.019400 -0.005804 0.013088 -0.019409
|
|
28 CU 1 XZ -0.000000 -0.000000 0.000000 0.000000 0.000000
|
|
29 CU 1 YZ -0.000000 -0.000000 0.000000 0.000000 0.000000
|
|
30 N 2 S -0.008302 -0.000225 -0.025973 0.000298 0.005795
|
|
31 N 2 S 0.082827 0.000687 0.049294 -0.006429 -0.032414
|
|
32 N 2 X -0.278631 -0.004988 0.219878 0.285190 -0.037077
|
|
33 N 2 Y 0.256752 -0.074048 0.193753 -0.089732 -0.232333
|
|
34 N 2 Z -0.216631 -0.003764 -0.183540 0.073739 -0.043869
|
|
35 N 2 S -0.088524 -0.001847 0.225176 -0.069978 -0.056332
|
|
36 N 2 X 0.274551 0.022805 -0.526439 -0.950474 -0.141107
|
|
37 N 2 Y -0.418379 0.259756 -0.177802 -0.046916 0.628452
|
|
38 N 2 Z 0.241830 0.006631 0.611241 -0.098165 -0.043497
|
|
39 N 3 S 0.008302 0.000225 0.025973 -0.000298 -0.005795
|
|
40 N 3 S -0.082827 -0.000687 -0.049294 0.006429 0.032414
|
|
41 N 3 X -0.278631 -0.004988 0.219878 0.285190 -0.037077
|
|
42 N 3 Y -0.256752 0.074048 -0.193753 0.089732 0.232333
|
|
43 N 3 Z -0.216631 -0.003764 -0.183540 0.073739 -0.043869
|
|
44 N 3 S 0.088524 0.001847 -0.225176 0.069978 0.056332
|
|
45 N 3 X 0.274551 0.022805 -0.526439 -0.950474 -0.141107
|
|
46 N 3 Y 0.418379 -0.259756 0.177802 0.046916 -0.628452
|
|
47 N 3 Z 0.241830 0.006631 0.611241 -0.098165 -0.043497
|
|
48 N 4 S 0.008302 0.000225 0.025973 -0.000298 -0.005795
|
|
49 N 4 S -0.082827 -0.000687 -0.049294 0.006429 0.032414
|
|
50 N 4 X 0.278631 0.004988 -0.219878 -0.285190 0.037077
|
|
51 N 4 Y 0.256752 -0.074048 0.193753 -0.089732 -0.232333
|
|
52 N 4 Z -0.216631 -0.003764 -0.183540 0.073739 -0.043869
|
|
53 N 4 S 0.088524 0.001847 -0.225176 0.069978 0.056332
|
|
54 N 4 X -0.274551 -0.022805 0.526439 0.950474 0.141107
|
|
55 N 4 Y -0.418379 0.259756 -0.177802 -0.046916 0.628452
|
|
56 N 4 Z 0.241830 0.006631 0.611241 -0.098165 -0.043497
|
|
57 N 5 S -0.008302 -0.000225 -0.025973 0.000298 0.005795
|
|
58 N 5 S 0.082827 0.000687 0.049294 -0.006429 -0.032414
|
|
59 N 5 X 0.278631 0.004988 -0.219878 -0.285190 0.037077
|
|
60 N 5 Y -0.256752 0.074048 -0.193753 0.089732 0.232333
|
|
61 N 5 Z -0.216631 -0.003764 -0.183540 0.073739 -0.043869
|
|
62 N 5 S -0.088524 -0.001847 0.225176 -0.069978 -0.056332
|
|
63 N 5 X -0.274551 -0.022805 0.526439 0.950474 0.141107
|
|
64 N 5 Y 0.418379 -0.259756 0.177802 0.046916 -0.628452
|
|
65 N 5 Z 0.241830 0.006631 0.611241 -0.098165 -0.043497
|
|
66 H 6 S 0.023800 0.057490 -0.048829 -0.233847 0.383744
|
|
67 H 6 S -0.335695 0.138019 -0.384751 -0.139328 0.015713
|
|
68 H 7 S -0.023800 -0.057490 0.048829 0.233847 -0.383744
|
|
69 H 7 S 0.335695 -0.138019 0.384751 0.139328 -0.015713
|
|
70 H 8 S -0.023800 -0.057490 0.048829 0.233847 -0.383744
|
|
71 H 8 S 0.335695 -0.138019 0.384751 0.139328 -0.015713
|
|
72 H 9 S 0.023800 0.057490 -0.048829 -0.233847 0.383744
|
|
73 H 9 S -0.335695 0.138019 -0.384751 -0.139328 0.015713
|
|
74 H 10 S -0.453128 -0.018319 -0.156171 -0.289515 -0.301579
|
|
75 H 10 S 0.802065 -0.066038 -0.134414 -0.201563 -0.027714
|
|
76 H 11 S 0.453128 0.018319 0.156171 0.289515 0.301579
|
|
77 H 11 S -0.802065 0.066038 0.134414 0.201563 0.027714
|
|
78 H 12 S 0.453128 0.018319 0.156171 0.289515 0.301579
|
|
79 H 12 S -0.802065 0.066038 0.134414 0.201563 0.027714
|
|
80 H 13 S -0.453128 -0.018319 -0.156171 -0.289515 -0.301579
|
|
81 H 13 S 0.802065 -0.066038 -0.134414 -0.201563 -0.027714
|
|
82 H 14 S 0.243858 -0.045330 -0.508138 0.273649 -0.088306
|
|
83 H 14 S -0.434802 -0.025265 0.174756 -0.152506 0.103169
|
|
84 H 15 S -0.243858 0.045330 0.508138 -0.273649 0.088306
|
|
85 H 15 S 0.434802 0.025265 -0.174756 0.152506 -0.103169
|
|
86 H 16 S -0.243858 0.045330 0.508138 -0.273649 0.088306
|
|
87 H 16 S 0.434802 0.025265 -0.174756 0.152506 -0.103169
|
|
88 H 17 S 0.243858 -0.045330 -0.508138 0.273649 -0.088306
|
|
89 H 17 S -0.434802 -0.025265 0.174756 -0.152506 0.103169
|
|
|
|
61 62 63 64 65
|
|
1.0327 -0.0091 0.3049 0.0991 1.5885
|
|
B1 B1 B1 B3 B3
|
|
1 CU 1 S -0.000000 0.000000 -0.000000 0.000000 -0.000000
|
|
2 CU 1 S -0.000000 0.000000 -0.000000 0.000000 -0.000000
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3 CU 1 X -0.000000 0.000000 -0.000000 -0.003585 0.062073
|
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4 CU 1 Y -0.000000 0.000000 -0.000000 0.000000 -0.000000
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5 CU 1 Z -0.003977 0.011368 0.115983 0.000000 -0.000000
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6 CU 1 S -0.000000 0.000000 -0.000000 0.000000 -0.000000
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7 CU 1 X -0.000000 0.000000 -0.000000 -0.022962 0.073609
|
|
8 CU 1 Y -0.000000 0.000000 -0.000000 0.000000 -0.000000
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|
9 CU 1 Z 0.043267 -0.022477 -0.099744 0.000000 -0.000000
|
|
10 CU 1 S -0.000000 0.000000 -0.000000 0.000000 -0.000000
|
|
11 CU 1 X -0.000000 0.000000 -0.000000 -0.243826 2.039214
|
|
12 CU 1 Y -0.000000 0.000000 -0.000000 0.000000 -0.000000
|
|
13 CU 1 Z 0.203013 0.110104 2.068527 0.000000 -0.000000
|
|
14 CU 1 S -0.000000 0.000000 -0.000000 0.000000 -0.000000
|
|
15 CU 1 X -0.000000 0.000000 -0.000000 2.771535 -0.452507
|
|
16 CU 1 Y -0.000000 0.000000 -0.000000 0.000000 -0.000000
|
|
17 CU 1 Z 1.284295 -0.150516 -1.048507 0.000000 -0.000000
|
|
18 CU 1 XX -0.000000 0.000000 -0.000000 0.000000 -0.000000
|
|
19 CU 1 YY -0.000000 0.000000 -0.000000 0.000000 -0.000000
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20 CU 1 ZZ -0.000000 0.000000 -0.000000 0.000000 -0.000000
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21 CU 1 XY -0.009093 -0.020409 -0.014712 0.000000 -0.000000
|
|
22 CU 1 XZ -0.000000 0.000000 -0.000000 0.000000 -0.000000
|
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23 CU 1 YZ -0.000000 0.000000 -0.000000 0.005568 0.000073
|
|
24 CU 1 XX -0.000000 0.000000 -0.000000 0.000000 -0.000000
|
|
25 CU 1 YY -0.000000 0.000000 -0.000000 0.000000 -0.000000
|
|
26 CU 1 ZZ -0.000000 0.000000 -0.000000 0.000000 -0.000000
|
|
27 CU 1 XY 0.004247 -0.011717 -0.000666 0.000000 -0.000000
|
|
28 CU 1 XZ -0.000000 0.000000 -0.000000 0.000000 -0.000000
|
|
29 CU 1 YZ -0.000000 0.000000 -0.000000 0.000452 0.000071
|
|
30 N 2 S 0.025832 0.016624 0.033285 0.038268 -0.023675
|
|
31 N 2 S -0.469773 -0.029657 -0.147229 -0.045556 -0.971667
|
|
32 N 2 X 0.174615 0.061259 -0.202801 0.109375 -0.129298
|
|
33 N 2 Y 0.027225 -0.137309 0.025113 0.040333 0.000779
|
|
34 N 2 Z -0.351270 0.053389 0.052856 -0.071476 0.090974
|
|
35 N 2 S 1.020567 -0.248515 -0.263629 -0.850962 2.228741
|
|
36 N 2 X -0.336136 0.285464 -0.303639 0.343466 0.174618
|
|
37 N 2 Y -0.062713 -0.382829 -0.044212 0.042991 -0.005389
|
|
38 N 2 Z 0.644103 0.211262 0.168242 -0.252337 -0.301579
|
|
39 N 3 S -0.025832 -0.016624 -0.033285 -0.038268 0.023675
|
|
40 N 3 S 0.469773 0.029657 0.147229 0.045556 0.971667
|
|
41 N 3 X 0.174615 0.061259 -0.202801 0.109375 -0.129298
|
|
42 N 3 Y -0.027225 0.137309 -0.025113 -0.040333 -0.000779
|
|
43 N 3 Z -0.351270 0.053389 0.052856 -0.071476 0.090974
|
|
44 N 3 S -1.020567 0.248515 0.263629 0.850962 -2.228741
|
|
45 N 3 X -0.336136 0.285464 -0.303639 0.343466 0.174618
|
|
46 N 3 Y 0.062713 0.382829 0.044212 -0.042991 0.005389
|
|
47 N 3 Z 0.644103 0.211262 0.168242 -0.252337 -0.301579
|
|
48 N 4 S -0.025832 -0.016624 -0.033285 0.038268 -0.023675
|
|
49 N 4 S 0.469773 0.029657 0.147229 -0.045556 -0.971667
|
|
50 N 4 X -0.174615 -0.061259 0.202801 0.109375 -0.129298
|
|
51 N 4 Y 0.027225 -0.137309 0.025113 -0.040333 -0.000779
|
|
52 N 4 Z -0.351270 0.053389 0.052856 0.071476 -0.090974
|
|
53 N 4 S -1.020567 0.248515 0.263629 -0.850962 2.228741
|
|
54 N 4 X 0.336136 -0.285464 0.303639 0.343466 0.174618
|
|
55 N 4 Y -0.062713 -0.382829 -0.044212 -0.042991 0.005389
|
|
56 N 4 Z 0.644103 0.211262 0.168242 0.252337 0.301579
|
|
57 N 5 S 0.025832 0.016624 0.033285 -0.038268 0.023675
|
|
58 N 5 S -0.469773 -0.029657 -0.147229 0.045556 0.971667
|
|
59 N 5 X -0.174615 -0.061259 0.202801 0.109375 -0.129298
|
|
60 N 5 Y -0.027225 0.137309 -0.025113 0.040333 0.000779
|
|
61 N 5 Z -0.351270 0.053389 0.052856 0.071476 -0.090974
|
|
62 N 5 S 1.020567 -0.248515 -0.263629 0.850962 -2.228741
|
|
63 N 5 X 0.336136 -0.285464 0.303639 0.343466 0.174618
|
|
64 N 5 Y 0.062713 0.382829 0.044212 0.042991 -0.005389
|
|
65 N 5 Z 0.644103 0.211262 0.168242 0.252337 0.301579
|
|
66 H 6 S 0.232415 -0.016709 -0.054610 0.010485 -0.260054
|
|
67 H 6 S -0.738094 -0.484956 0.067989 0.974925 -0.245217
|
|
68 H 7 S -0.232415 0.016709 0.054610 -0.010485 0.260054
|
|
69 H 7 S 0.738094 0.484956 -0.067989 -0.974925 0.245217
|
|
70 H 8 S -0.232415 0.016709 0.054610 0.010485 -0.260054
|
|
71 H 8 S 0.738094 0.484956 -0.067989 0.974925 -0.245217
|
|
72 H 9 S 0.232415 -0.016709 -0.054610 -0.010485 0.260054
|
|
73 H 9 S -0.738094 -0.484956 0.067989 -0.974925 0.245217
|
|
74 H 10 S 0.224295 0.071237 0.056518 0.044493 -0.233238
|
|
75 H 10 S -0.480123 0.930542 -0.211556 1.111069 -0.348296
|
|
76 H 11 S -0.224295 -0.071237 -0.056518 -0.044493 0.233238
|
|
77 H 11 S 0.480123 -0.930542 0.211556 -1.111069 0.348296
|
|
78 H 12 S -0.224295 -0.071237 -0.056518 0.044493 -0.233238
|
|
79 H 12 S 0.480123 -0.930542 0.211556 1.111069 -0.348296
|
|
80 H 13 S 0.224295 0.071237 0.056518 -0.044493 0.233238
|
|
81 H 13 S -0.480123 0.930542 -0.211556 -1.111069 0.348296
|
|
82 H 14 S 0.279928 -0.034492 -0.057318 0.015223 -0.263460
|
|
83 H 14 S -0.929091 -0.004061 0.293796 0.479475 -0.167996
|
|
84 H 15 S -0.279928 0.034492 0.057318 -0.015223 0.263460
|
|
85 H 15 S 0.929091 0.004061 -0.293796 -0.479475 0.167996
|
|
86 H 16 S -0.279928 0.034492 0.057318 0.015223 -0.263460
|
|
87 H 16 S 0.929091 0.004061 -0.293796 0.479475 -0.167996
|
|
88 H 17 S 0.279928 -0.034492 -0.057318 -0.015223 0.263460
|
|
89 H 17 S -0.929091 -0.004061 0.293796 -0.479475 0.167996
|
|
|
|
66 67 68 69 70
|
|
-0.1586 0.9038 0.9054 2.0589 0.8443
|
|
B3 B3 B3 B3 B3
|
|
1 CU 1 S -0.000000 0.000000 0.000000 0.000000 -0.000000
|
|
2 CU 1 S -0.000000 0.000000 0.000000 0.000000 -0.000000
|
|
3 CU 1 X 0.000928 0.015903 0.001964 -0.001080 0.004892
|
|
4 CU 1 Y -0.000000 0.000000 0.000000 0.000000 -0.000000
|
|
5 CU 1 Z -0.000000 0.000000 0.000000 0.000000 -0.000000
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|
6 CU 1 S -0.000000 0.000000 0.000000 0.000000 -0.000000
|
|
7 CU 1 X -0.034419 -0.045519 0.014235 0.000949 0.101158
|
|
8 CU 1 Y -0.000000 0.000000 0.000000 0.000000 -0.000000
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9 CU 1 Z -0.000000 0.000000 0.000000 0.000000 -0.000000
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10 CU 1 S -0.000000 0.000000 0.000000 0.000000 -0.000000
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11 CU 1 X -0.217934 0.068843 0.147000 -0.019794 0.822679
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|
12 CU 1 Y -0.000000 0.000000 0.000000 0.000000 -0.000000
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13 CU 1 Z -0.000000 0.000000 0.000000 0.000000 -0.000000
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14 CU 1 S -0.000000 0.000000 0.000000 0.000000 -0.000000
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15 CU 1 X 1.580821 0.150019 -0.429380 -0.074970 -0.073253
|
|
16 CU 1 Y -0.000000 0.000000 0.000000 0.000000 -0.000000
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17 CU 1 Z -0.000000 0.000000 0.000000 0.000000 -0.000000
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18 CU 1 XX -0.000000 0.000000 0.000000 0.000000 -0.000000
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19 CU 1 YY -0.000000 0.000000 0.000000 0.000000 -0.000000
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20 CU 1 ZZ -0.000000 0.000000 0.000000 0.000000 -0.000000
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21 CU 1 XY -0.000000 0.000000 0.000000 0.000000 -0.000000
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22 CU 1 XZ -0.000000 0.000000 0.000000 0.000000 -0.000000
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23 CU 1 YZ 0.002506 -0.039488 0.047403 -0.772351 -0.005461
|
|
24 CU 1 XX -0.000000 0.000000 0.000000 0.000000 -0.000000
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25 CU 1 YY -0.000000 0.000000 0.000000 0.000000 -0.000000
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26 CU 1 ZZ -0.000000 0.000000 0.000000 0.000000 -0.000000
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27 CU 1 XY -0.000000 0.000000 0.000000 0.000000 -0.000000
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28 CU 1 XZ -0.000000 0.000000 0.000000 0.000000 -0.000000
|
|
29 CU 1 YZ 0.001118 0.005846 -0.013222 1.019400 -0.005804
|
|
30 N 2 S -0.040983 -0.018621 -0.008302 0.000225 0.025973
|
|
31 N 2 S 0.072344 0.067213 0.082827 -0.000687 -0.049294
|
|
32 N 2 X -0.066855 0.281775 0.216631 -0.003764 -0.183540
|
|
33 N 2 Y -0.004507 -0.349082 0.256752 0.074048 -0.193753
|
|
34 N 2 Z -0.006709 0.131569 0.278631 -0.004988 0.219878
|
|
35 N 2 S 0.431767 0.108074 -0.088524 0.001847 -0.225176
|
|
36 N 2 X -0.090274 -0.572432 -0.241830 0.006631 0.611241
|
|
37 N 2 Y -0.014404 0.446222 -0.418379 -0.259756 0.177802
|
|
38 N 2 Z -0.044337 -0.218713 -0.274551 0.022805 -0.526439
|
|
39 N 3 S 0.040983 0.018621 0.008302 -0.000225 -0.025973
|
|
40 N 3 S -0.072344 -0.067213 -0.082827 0.000687 0.049294
|
|
41 N 3 X -0.066855 0.281775 0.216631 -0.003764 -0.183540
|
|
42 N 3 Y 0.004507 0.349082 -0.256752 -0.074048 0.193753
|
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43 N 3 Z -0.006709 0.131569 0.278631 -0.004988 0.219878
|
|
44 N 3 S -0.431767 -0.108074 0.088524 -0.001847 0.225176
|
|
45 N 3 X -0.090274 -0.572432 -0.241830 0.006631 0.611241
|
|
46 N 3 Y 0.014404 -0.446222 0.418379 0.259756 -0.177802
|
|
47 N 3 Z -0.044337 -0.218713 -0.274551 0.022805 -0.526439
|
|
48 N 4 S -0.040983 -0.018621 -0.008302 0.000225 0.025973
|
|
49 N 4 S 0.072344 0.067213 0.082827 -0.000687 -0.049294
|
|
50 N 4 X -0.066855 0.281775 0.216631 -0.003764 -0.183540
|
|
51 N 4 Y 0.004507 0.349082 -0.256752 -0.074048 0.193753
|
|
52 N 4 Z 0.006709 -0.131569 -0.278631 0.004988 -0.219878
|
|
53 N 4 S 0.431767 0.108074 -0.088524 0.001847 -0.225176
|
|
54 N 4 X -0.090274 -0.572432 -0.241830 0.006631 0.611241
|
|
55 N 4 Y 0.014404 -0.446222 0.418379 0.259756 -0.177802
|
|
56 N 4 Z 0.044337 0.218713 0.274551 -0.022805 0.526439
|
|
57 N 5 S 0.040983 0.018621 0.008302 -0.000225 -0.025973
|
|
58 N 5 S -0.072344 -0.067213 -0.082827 0.000687 0.049294
|
|
59 N 5 X -0.066855 0.281775 0.216631 -0.003764 -0.183540
|
|
60 N 5 Y -0.004507 -0.349082 0.256752 0.074048 -0.193753
|
|
61 N 5 Z 0.006709 -0.131569 -0.278631 0.004988 -0.219878
|
|
62 N 5 S -0.431767 -0.108074 0.088524 -0.001847 0.225176
|
|
63 N 5 X -0.090274 -0.572432 -0.241830 0.006631 0.611241
|
|
64 N 5 Y -0.014404 0.446222 -0.418379 -0.259756 0.177802
|
|
65 N 5 Z 0.044337 0.218713 0.274551 -0.022805 0.526439
|
|
66 H 6 S -0.024060 -0.425749 0.023800 -0.057490 0.048829
|
|
67 H 6 S -0.031301 0.614735 -0.335695 -0.138019 0.384751
|
|
68 H 7 S 0.024060 0.425749 -0.023800 0.057490 -0.048829
|
|
69 H 7 S 0.031301 -0.614735 0.335695 0.138019 -0.384751
|
|
70 H 8 S -0.024060 -0.425749 0.023800 -0.057490 0.048829
|
|
71 H 8 S -0.031301 0.614735 -0.335695 -0.138019 0.384751
|
|
72 H 9 S 0.024060 0.425749 -0.023800 0.057490 -0.048829
|
|
73 H 9 S 0.031301 -0.614735 0.335695 0.138019 -0.384751
|
|
74 H 10 S -0.006850 -0.003557 0.243858 0.045330 0.508138
|
|
75 H 10 S 0.030808 -0.516360 -0.434802 0.025265 -0.174756
|
|
76 H 11 S 0.006850 0.003557 -0.243858 -0.045330 -0.508138
|
|
77 H 11 S -0.030808 0.516360 0.434802 -0.025265 0.174756
|
|
78 H 12 S -0.006850 -0.003557 0.243858 0.045330 0.508138
|
|
79 H 12 S 0.030808 -0.516360 -0.434802 0.025265 -0.174756
|
|
80 H 13 S 0.006850 0.003557 -0.243858 -0.045330 -0.508138
|
|
81 H 13 S -0.030808 0.516360 0.434802 -0.025265 0.174756
|
|
82 H 14 S -0.030018 0.012574 -0.453128 0.018319 0.156171
|
|
83 H 14 S -0.041566 -0.033303 0.802065 0.066038 0.134414
|
|
84 H 15 S 0.030018 -0.012574 0.453128 -0.018319 -0.156171
|
|
85 H 15 S 0.041566 0.033303 -0.802065 -0.066038 -0.134414
|
|
86 H 16 S -0.030018 0.012574 -0.453128 0.018319 0.156171
|
|
87 H 16 S -0.041566 -0.033303 0.802065 0.066038 0.134414
|
|
88 H 17 S 0.030018 -0.012574 0.453128 -0.018319 -0.156171
|
|
89 H 17 S 0.041566 0.033303 -0.802065 -0.066038 -0.134414
|
|
|
|
71 72 73 74 75
|
|
0.7003 0.5499 1.0327 0.3049 1.2653
|
|
B3 B3 B3 B3 B2
|
|
1 CU 1 S -0.000000 -0.000000 -0.000000 -0.000000 0.000000
|
|
2 CU 1 S -0.000000 -0.000000 -0.000000 -0.000000 0.000000
|
|
3 CU 1 X 0.047713 -0.017810 -0.003977 0.115983 0.000000
|
|
4 CU 1 Y -0.000000 -0.000000 -0.000000 -0.000000 0.000787
|
|
5 CU 1 Z -0.000000 -0.000000 -0.000000 -0.000000 0.000000
|
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6 CU 1 S -0.000000 -0.000000 -0.000000 -0.000000 0.000000
|
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7 CU 1 X 0.029433 0.006361 0.043267 -0.099744 0.000000
|
|
8 CU 1 Y -0.000000 -0.000000 -0.000000 -0.000000 0.001247
|
|
9 CU 1 Z -0.000000 -0.000000 -0.000000 -0.000000 0.000000
|
|
10 CU 1 S -0.000000 -0.000000 -0.000000 -0.000000 0.000000
|
|
11 CU 1 X 1.359612 -0.382400 0.203013 2.068527 0.000000
|
|
12 CU 1 Y -0.000000 -0.000000 -0.000000 -0.000000 0.027481
|
|
13 CU 1 Z -0.000000 -0.000000 -0.000000 -0.000000 0.000000
|
|
14 CU 1 S -0.000000 -0.000000 -0.000000 -0.000000 0.000000
|
|
15 CU 1 X 0.462408 0.253831 1.284295 -1.048507 0.000000
|
|
16 CU 1 Y -0.000000 -0.000000 -0.000000 -0.000000 -0.077740
|
|
17 CU 1 Z -0.000000 -0.000000 -0.000000 -0.000000 0.000000
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18 CU 1 XX -0.000000 -0.000000 -0.000000 -0.000000 0.000000
|
|
19 CU 1 YY -0.000000 -0.000000 -0.000000 -0.000000 0.000000
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|
20 CU 1 ZZ -0.000000 -0.000000 -0.000000 -0.000000 0.000000
|
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21 CU 1 XY -0.000000 -0.000000 -0.000000 -0.000000 0.000000
|
|
22 CU 1 XZ -0.000000 -0.000000 -0.000000 -0.000000 0.262316
|
|
23 CU 1 YZ -0.026247 -0.136260 -0.009093 -0.014712 0.000000
|
|
24 CU 1 XX -0.000000 -0.000000 -0.000000 -0.000000 0.000000
|
|
25 CU 1 YY -0.000000 -0.000000 -0.000000 -0.000000 0.000000
|
|
26 CU 1 ZZ -0.000000 -0.000000 -0.000000 -0.000000 0.000000
|
|
27 CU 1 XY -0.000000 -0.000000 -0.000000 -0.000000 0.000000
|
|
28 CU 1 XZ -0.000000 -0.000000 -0.000000 -0.000000 -0.173012
|
|
29 CU 1 YZ 0.013088 0.019409 0.004247 -0.000666 0.000000
|
|
30 N 2 S -0.000298 0.005795 -0.025832 -0.033285 -0.001324
|
|
31 N 2 S 0.006429 -0.032414 0.469773 0.147229 -0.837679
|
|
32 N 2 X 0.073739 0.043869 -0.351270 0.052856 -0.096698
|
|
33 N 2 Y 0.089732 -0.232333 -0.027225 -0.025113 0.018106
|
|
34 N 2 Z 0.285190 0.037077 0.174615 -0.202801 0.096698
|
|
35 N 2 S 0.069978 -0.056332 -1.020567 0.263629 1.579039
|
|
36 N 2 X -0.098165 0.043497 0.644103 0.168242 -0.101509
|
|
37 N 2 Y 0.046916 0.628452 0.062713 0.044212 -0.032832
|
|
38 N 2 Z -0.950474 0.141107 -0.336136 -0.303639 0.101509
|
|
39 N 3 S 0.000298 -0.005795 0.025832 0.033285 -0.001324
|
|
40 N 3 S -0.006429 0.032414 -0.469773 -0.147229 -0.837679
|
|
41 N 3 X 0.073739 0.043869 -0.351270 0.052856 0.096698
|
|
42 N 3 Y -0.089732 0.232333 0.027225 0.025113 0.018106
|
|
43 N 3 Z 0.285190 0.037077 0.174615 -0.202801 -0.096698
|
|
44 N 3 S -0.069978 0.056332 1.020567 -0.263629 1.579039
|
|
45 N 3 X -0.098165 0.043497 0.644103 0.168242 0.101509
|
|
46 N 3 Y -0.046916 -0.628452 -0.062713 -0.044212 -0.032832
|
|
47 N 3 Z -0.950474 0.141107 -0.336136 -0.303639 -0.101509
|
|
48 N 4 S -0.000298 0.005795 -0.025832 -0.033285 0.001324
|
|
49 N 4 S 0.006429 -0.032414 0.469773 0.147229 0.837679
|
|
50 N 4 X 0.073739 0.043869 -0.351270 0.052856 0.096698
|
|
51 N 4 Y -0.089732 0.232333 0.027225 0.025113 0.018106
|
|
52 N 4 Z -0.285190 -0.037077 -0.174615 0.202801 0.096698
|
|
53 N 4 S 0.069978 -0.056332 -1.020567 0.263629 -1.579039
|
|
54 N 4 X -0.098165 0.043497 0.644103 0.168242 0.101509
|
|
55 N 4 Y -0.046916 -0.628452 -0.062713 -0.044212 -0.032832
|
|
56 N 4 Z 0.950474 -0.141107 0.336136 0.303639 0.101509
|
|
57 N 5 S 0.000298 -0.005795 0.025832 0.033285 0.001324
|
|
58 N 5 S -0.006429 0.032414 -0.469773 -0.147229 0.837679
|
|
59 N 5 X 0.073739 0.043869 -0.351270 0.052856 -0.096698
|
|
60 N 5 Y 0.089732 -0.232333 -0.027225 -0.025113 0.018106
|
|
61 N 5 Z -0.285190 -0.037077 -0.174615 0.202801 -0.096698
|
|
62 N 5 S -0.069978 0.056332 1.020567 -0.263629 -1.579039
|
|
63 N 5 X -0.098165 0.043497 0.644103 0.168242 -0.101509
|
|
64 N 5 Y 0.046916 0.628452 0.062713 0.044212 -0.032832
|
|
65 N 5 Z 0.950474 -0.141107 0.336136 0.303639 -0.101509
|
|
66 H 6 S 0.233847 0.383744 -0.232415 0.054610 -0.193864
|
|
67 H 6 S 0.139328 0.015713 0.738094 -0.067989 -0.343441
|
|
68 H 7 S -0.233847 -0.383744 0.232415 -0.054610 -0.193864
|
|
69 H 7 S -0.139328 -0.015713 -0.738094 0.067989 -0.343441
|
|
70 H 8 S 0.233847 0.383744 -0.232415 0.054610 0.193864
|
|
71 H 8 S 0.139328 0.015713 0.738094 -0.067989 0.343441
|
|
72 H 9 S -0.233847 -0.383744 0.232415 -0.054610 0.193864
|
|
73 H 9 S -0.139328 -0.015713 -0.738094 0.067989 0.343441
|
|
74 H 10 S -0.273649 -0.088306 -0.279928 0.057318 -0.251955
|
|
75 H 10 S 0.152506 0.103169 0.929091 -0.293796 -0.193200
|
|
76 H 11 S 0.273649 0.088306 0.279928 -0.057318 -0.251955
|
|
77 H 11 S -0.152506 -0.103169 -0.929091 0.293796 -0.193200
|
|
78 H 12 S -0.273649 -0.088306 -0.279928 0.057318 0.251955
|
|
79 H 12 S 0.152506 0.103169 0.929091 -0.293796 0.193200
|
|
80 H 13 S 0.273649 0.088306 0.279928 -0.057318 0.251955
|
|
81 H 13 S -0.152506 -0.103169 -0.929091 0.293796 0.193200
|
|
82 H 14 S 0.289515 -0.301579 -0.224295 -0.056518 -0.251955
|
|
83 H 14 S 0.201563 -0.027714 0.480123 0.211556 -0.193200
|
|
84 H 15 S -0.289515 0.301579 0.224295 0.056518 -0.251955
|
|
85 H 15 S -0.201563 0.027714 -0.480123 -0.211556 -0.193200
|
|
86 H 16 S 0.289515 -0.301579 -0.224295 -0.056518 0.251955
|
|
87 H 16 S 0.201563 -0.027714 0.480123 0.211556 0.193200
|
|
88 H 17 S -0.289515 0.301579 0.224295 0.056518 0.251955
|
|
89 H 17 S -0.201563 0.027714 -0.480123 -0.211556 0.193200
|
|
|
|
76 77 78 79 80
|
|
0.1251 0.8759 2.2122 -0.0531 0.6970
|
|
B2 B2 B2 B2 B2
|
|
1 CU 1 S 0.000000 -0.000000 -0.000000 0.000000 -0.000000
|
|
2 CU 1 S 0.000000 -0.000000 -0.000000 0.000000 -0.000000
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3 CU 1 X 0.000000 -0.000000 -0.000000 0.000000 -0.000000
|
|
4 CU 1 Y 0.079292 -0.000000 0.001604 0.049851 -0.029266
|
|
5 CU 1 Z 0.000000 -0.000000 -0.000000 0.000000 -0.000000
|
|
6 CU 1 S 0.000000 -0.000000 -0.000000 0.000000 -0.000000
|
|
7 CU 1 X 0.000000 -0.000000 -0.000000 0.000000 -0.000000
|
|
8 CU 1 Y -0.089507 -0.000000 0.000003 -0.083230 0.023887
|
|
9 CU 1 Z 0.000000 -0.000000 -0.000000 0.000000 -0.000000
|
|
10 CU 1 S 0.000000 -0.000000 -0.000000 0.000000 -0.000000
|
|
11 CU 1 X 0.000000 -0.000000 -0.000000 0.000000 -0.000000
|
|
12 CU 1 Y 1.251780 -0.000000 0.038661 0.588631 -0.541821
|
|
13 CU 1 Z 0.000000 -0.000000 -0.000000 0.000000 -0.000000
|
|
14 CU 1 S 0.000000 -0.000000 -0.000000 0.000000 -0.000000
|
|
15 CU 1 X 0.000000 -0.000000 -0.000000 0.000000 -0.000000
|
|
16 CU 1 Y -1.237309 -0.000000 -0.045602 -0.371209 -0.243828
|
|
17 CU 1 Z 0.000000 -0.000000 -0.000000 0.000000 -0.000000
|
|
18 CU 1 XX 0.000000 -0.000000 -0.000000 0.000000 -0.000000
|
|
19 CU 1 YY 0.000000 -0.000000 -0.000000 0.000000 -0.000000
|
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20 CU 1 ZZ 0.000000 -0.000000 -0.000000 0.000000 -0.000000
|
|
21 CU 1 XY 0.000000 -0.000000 -0.000000 0.000000 -0.000000
|
|
22 CU 1 XZ 0.003956 -0.000000 -0.723824 0.012673 0.002823
|
|
23 CU 1 YZ 0.000000 -0.000000 -0.000000 0.000000 -0.000000
|
|
24 CU 1 XX 0.000000 -0.000000 -0.000000 0.000000 -0.000000
|
|
25 CU 1 YY 0.000000 -0.000000 -0.000000 0.000000 -0.000000
|
|
26 CU 1 ZZ 0.000000 -0.000000 -0.000000 0.000000 -0.000000
|
|
27 CU 1 XY 0.000000 -0.000000 -0.000000 0.000000 -0.000000
|
|
28 CU 1 XZ -0.001342 -0.000000 1.132468 0.005448 0.041717
|
|
29 CU 1 YZ 0.000000 -0.000000 -0.000000 0.000000 -0.000000
|
|
30 N 2 S 0.005546 -0.000000 -0.015764 0.028578 0.000452
|
|
31 N 2 S 0.000397 -0.000000 -0.359964 -0.036729 0.071400
|
|
32 N 2 X 0.022544 -0.349302 -0.046387 0.040697 -0.110325
|
|
33 N 2 Y -0.165364 -0.000000 0.012868 0.090492 -0.193828
|
|
34 N 2 Z -0.022544 -0.349302 0.046387 -0.040697 0.110325
|
|
35 N 2 S -0.147869 -0.000000 0.700542 -0.465708 -0.193191
|
|
36 N 2 X 0.034017 0.448630 0.140871 0.100069 0.181627
|
|
37 N 2 Y -0.411875 -0.000000 -0.048787 0.336887 0.718762
|
|
38 N 2 Z -0.034017 0.448630 -0.140871 -0.100069 -0.181627
|
|
39 N 3 S 0.005546 -0.000000 -0.015764 0.028578 0.000452
|
|
40 N 3 S 0.000397 -0.000000 -0.359964 -0.036729 0.071400
|
|
41 N 3 X -0.022544 0.349302 0.046387 -0.040697 0.110325
|
|
42 N 3 Y -0.165364 -0.000000 0.012868 0.090492 -0.193828
|
|
43 N 3 Z 0.022544 0.349302 -0.046387 0.040697 -0.110325
|
|
44 N 3 S -0.147869 -0.000000 0.700542 -0.465708 -0.193191
|
|
45 N 3 X -0.034017 -0.448630 -0.140871 -0.100069 -0.181627
|
|
46 N 3 Y -0.411875 -0.000000 -0.048787 0.336887 0.718762
|
|
47 N 3 Z 0.034017 -0.448630 0.140871 0.100069 0.181627
|
|
48 N 4 S -0.005546 -0.000000 0.015764 -0.028578 -0.000452
|
|
49 N 4 S -0.000397 -0.000000 0.359964 0.036729 -0.071400
|
|
50 N 4 X -0.022544 0.349302 0.046387 -0.040697 0.110325
|
|
51 N 4 Y -0.165364 -0.000000 0.012868 0.090492 -0.193828
|
|
52 N 4 Z -0.022544 -0.349302 0.046387 -0.040697 0.110325
|
|
53 N 4 S 0.147869 -0.000000 -0.700542 0.465708 0.193191
|
|
54 N 4 X -0.034017 -0.448630 -0.140871 -0.100069 -0.181627
|
|
55 N 4 Y -0.411875 -0.000000 -0.048787 0.336887 0.718762
|
|
56 N 4 Z -0.034017 0.448630 -0.140871 -0.100069 -0.181627
|
|
57 N 5 S -0.005546 -0.000000 0.015764 -0.028578 -0.000452
|
|
58 N 5 S -0.000397 -0.000000 0.359964 0.036729 -0.071400
|
|
59 N 5 X 0.022544 -0.349302 -0.046387 0.040697 -0.110325
|
|
60 N 5 Y -0.165364 -0.000000 0.012868 0.090492 -0.193828
|
|
61 N 5 Z 0.022544 0.349302 -0.046387 0.040697 -0.110325
|
|
62 N 5 S 0.147869 -0.000000 -0.700542 0.465708 0.193191
|
|
63 N 5 X 0.034017 0.448630 0.140871 0.100069 0.181627
|
|
64 N 5 Y -0.411875 -0.000000 -0.048787 0.336887 0.718762
|
|
65 N 5 Z 0.034017 -0.448630 0.140871 0.100069 0.181627
|
|
66 H 6 S 0.000440 -0.000000 -0.090154 0.076919 0.463674
|
|
67 H 6 S -0.712982 -0.000000 -0.119186 0.759641 -0.004261
|
|
68 H 7 S 0.000440 -0.000000 -0.090154 0.076919 0.463674
|
|
69 H 7 S -0.712982 -0.000000 -0.119186 0.759641 -0.004261
|
|
70 H 8 S -0.000440 -0.000000 0.090154 -0.076919 -0.463674
|
|
71 H 8 S 0.712982 -0.000000 0.119186 -0.759641 0.004261
|
|
72 H 9 S -0.000440 -0.000000 0.090154 -0.076919 -0.463674
|
|
73 H 9 S 0.712982 -0.000000 0.119186 -0.759641 0.004261
|
|
74 H 10 S 0.008637 -0.300829 -0.100134 -0.018676 -0.189386
|
|
75 H 10 S 0.489172 0.636402 -0.016911 0.000940 0.094983
|
|
76 H 11 S 0.008637 -0.300829 -0.100134 -0.018676 -0.189386
|
|
77 H 11 S 0.489172 0.636402 -0.016911 0.000940 0.094983
|
|
78 H 12 S -0.008637 0.300829 0.100134 0.018676 0.189386
|
|
79 H 12 S -0.489172 -0.636402 0.016911 -0.000940 -0.094983
|
|
80 H 13 S -0.008637 0.300829 0.100134 0.018676 0.189386
|
|
81 H 13 S -0.489172 -0.636402 0.016911 -0.000940 -0.094983
|
|
82 H 14 S 0.008637 0.300829 -0.100134 -0.018676 -0.189386
|
|
83 H 14 S 0.489172 -0.636402 -0.016911 0.000940 0.094983
|
|
84 H 15 S 0.008637 0.300829 -0.100134 -0.018676 -0.189386
|
|
85 H 15 S 0.489172 -0.636402 -0.016911 0.000940 0.094983
|
|
86 H 16 S -0.008637 -0.300829 0.100134 0.018676 0.189386
|
|
87 H 16 S -0.489172 0.636402 0.016911 -0.000940 -0.094983
|
|
88 H 17 S -0.008637 -0.300829 0.100134 0.018676 0.189386
|
|
89 H 17 S -0.489172 0.636402 0.016911 -0.000940 -0.094983
|
|
|
|
81 82 83 84 85
|
|
-0.1956 0.8476 0.9215 0.9039 0.9733
|
|
B2 B2 B2 B2 B2
|
|
1 CU 1 S -0.000000 -0.000000 -0.000000 -0.000000 -0.000000
|
|
2 CU 1 S -0.000000 -0.000000 -0.000000 -0.000000 -0.000000
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|
3 CU 1 X -0.000000 -0.000000 -0.000000 -0.000000 -0.000000
|
|
4 CU 1 Y 0.036182 -0.003896 -0.000000 -0.010732 -0.016306
|
|
5 CU 1 Z -0.000000 -0.000000 -0.000000 -0.000000 -0.000000
|
|
6 CU 1 S -0.000000 -0.000000 -0.000000 -0.000000 -0.000000
|
|
7 CU 1 X -0.000000 -0.000000 -0.000000 -0.000000 -0.000000
|
|
8 CU 1 Y -0.097776 0.009354 -0.000000 -0.006238 0.002440
|
|
9 CU 1 Z -0.000000 -0.000000 -0.000000 -0.000000 -0.000000
|
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10 CU 1 S -0.000000 -0.000000 -0.000000 -0.000000 -0.000000
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11 CU 1 X -0.000000 -0.000000 -0.000000 -0.000000 -0.000000
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12 CU 1 Y 0.156412 -0.028055 -0.000000 -0.304811 -0.378088
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13 CU 1 Z -0.000000 -0.000000 -0.000000 -0.000000 -0.000000
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14 CU 1 S -0.000000 -0.000000 -0.000000 -0.000000 -0.000000
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15 CU 1 X -0.000000 -0.000000 -0.000000 -0.000000 -0.000000
|
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16 CU 1 Y 1.037395 -0.141767 -0.000000 0.257500 0.178433
|
|
17 CU 1 Z -0.000000 -0.000000 -0.000000 -0.000000 -0.000000
|
|
18 CU 1 XX -0.000000 -0.000000 -0.000000 -0.000000 -0.000000
|
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19 CU 1 YY -0.000000 -0.000000 -0.000000 -0.000000 -0.000000
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20 CU 1 ZZ -0.000000 -0.000000 -0.000000 -0.000000 -0.000000
|
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21 CU 1 XY -0.000000 -0.000000 -0.000000 -0.000000 -0.000000
|
|
22 CU 1 XZ -0.000176 -0.038268 -0.000000 0.003316 -0.034556
|
|
23 CU 1 YZ -0.000000 -0.000000 -0.000000 -0.000000 -0.000000
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24 CU 1 XX -0.000000 -0.000000 -0.000000 -0.000000 -0.000000
|
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25 CU 1 YY -0.000000 -0.000000 -0.000000 -0.000000 -0.000000
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26 CU 1 ZZ -0.000000 -0.000000 -0.000000 -0.000000 -0.000000
|
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27 CU 1 XY -0.000000 -0.000000 -0.000000 -0.000000 -0.000000
|
|
28 CU 1 XZ -0.000250 -0.110217 -0.000000 -0.024697 -0.039288
|
|
29 CU 1 YZ -0.000000 -0.000000 -0.000000 -0.000000 -0.000000
|
|
30 N 2 S 0.000578 -0.033546 -0.000000 -0.028143 0.018621
|
|
31 N 2 S -0.001922 0.110648 -0.000000 0.224666 -0.392352
|
|
32 N 2 X -0.000312 0.234881 -0.185117 -0.052130 0.263127
|
|
33 N 2 Y -0.068458 0.135540 -0.000000 -0.394686 -0.283660
|
|
34 N 2 Z 0.000312 -0.234881 -0.185117 0.052130 -0.263127
|
|
35 N 2 S -0.001109 0.279461 -0.000000 -0.200578 0.887899
|
|
36 N 2 X -0.001677 -0.506571 0.574526 -0.040570 -0.412534
|
|
37 N 2 Y -0.054053 -0.046427 -0.000000 0.567200 0.587114
|
|
38 N 2 Z 0.001677 0.506571 0.574526 0.040570 0.412534
|
|
39 N 3 S 0.000578 -0.033546 -0.000000 -0.028143 0.018621
|
|
40 N 3 S -0.001922 0.110648 -0.000000 0.224666 -0.392352
|
|
41 N 3 X 0.000312 -0.234881 0.185117 0.052130 -0.263127
|
|
42 N 3 Y -0.068458 0.135540 -0.000000 -0.394686 -0.283660
|
|
43 N 3 Z -0.000312 0.234881 0.185117 -0.052130 0.263127
|
|
44 N 3 S -0.001109 0.279461 -0.000000 -0.200578 0.887899
|
|
45 N 3 X 0.001677 0.506571 -0.574526 0.040570 0.412534
|
|
46 N 3 Y -0.054053 -0.046427 -0.000000 0.567200 0.587114
|
|
47 N 3 Z -0.001677 -0.506571 -0.574526 -0.040570 -0.412534
|
|
48 N 4 S -0.000578 0.033546 -0.000000 0.028143 -0.018621
|
|
49 N 4 S 0.001922 -0.110648 -0.000000 -0.224666 0.392352
|
|
50 N 4 X 0.000312 -0.234881 0.185117 0.052130 -0.263127
|
|
51 N 4 Y -0.068458 0.135540 -0.000000 -0.394686 -0.283660
|
|
52 N 4 Z 0.000312 -0.234881 -0.185117 0.052130 -0.263127
|
|
53 N 4 S 0.001109 -0.279461 -0.000000 0.200578 -0.887899
|
|
54 N 4 X 0.001677 0.506571 -0.574526 0.040570 0.412534
|
|
55 N 4 Y -0.054053 -0.046427 -0.000000 0.567200 0.587114
|
|
56 N 4 Z 0.001677 0.506571 0.574526 0.040570 0.412534
|
|
57 N 5 S -0.000578 0.033546 -0.000000 0.028143 -0.018621
|
|
58 N 5 S 0.001922 -0.110648 -0.000000 -0.224666 0.392352
|
|
59 N 5 X -0.000312 0.234881 -0.185117 -0.052130 0.263127
|
|
60 N 5 Y -0.068458 0.135540 -0.000000 -0.394686 -0.283660
|
|
61 N 5 Z -0.000312 0.234881 0.185117 -0.052130 0.263127
|
|
62 N 5 S 0.001109 -0.279461 -0.000000 0.200578 -0.887899
|
|
63 N 5 X -0.001677 -0.506571 0.574526 -0.040570 -0.412534
|
|
64 N 5 Y -0.054053 -0.046427 -0.000000 0.567200 0.587114
|
|
65 N 5 Z -0.001677 -0.506571 -0.574526 -0.040570 -0.412534
|
|
66 H 6 S 0.046668 -0.007825 -0.000000 -0.496006 0.106639
|
|
67 H 6 S 0.118988 -0.343508 -0.000000 0.801193 0.065327
|
|
68 H 7 S 0.046668 -0.007825 -0.000000 -0.496006 0.106639
|
|
69 H 7 S 0.118988 -0.343508 -0.000000 0.801193 0.065327
|
|
70 H 8 S -0.046668 0.007825 -0.000000 0.496006 -0.106639
|
|
71 H 8 S -0.118988 0.343508 -0.000000 -0.801193 -0.065327
|
|
72 H 9 S -0.046668 0.007825 -0.000000 0.496006 -0.106639
|
|
73 H 9 S -0.118988 0.343508 -0.000000 -0.801193 -0.065327
|
|
74 H 10 S -0.023828 -0.358311 0.420408 -0.095564 0.199697
|
|
75 H 10 S -0.059941 0.058459 -0.114185 -0.188732 -0.682024
|
|
76 H 11 S -0.023828 -0.358311 0.420408 -0.095564 0.199697
|
|
77 H 11 S -0.059941 0.058459 -0.114185 -0.188732 -0.682024
|
|
78 H 12 S 0.023828 0.358311 -0.420408 0.095564 -0.199697
|
|
79 H 12 S 0.059941 -0.058459 0.114185 0.188732 0.682024
|
|
80 H 13 S 0.023828 0.358311 -0.420408 0.095564 -0.199697
|
|
81 H 13 S 0.059941 -0.058459 0.114185 0.188732 0.682024
|
|
82 H 14 S -0.023828 -0.358311 -0.420408 -0.095564 0.199697
|
|
83 H 14 S -0.059941 0.058459 0.114185 -0.188732 -0.682024
|
|
84 H 15 S -0.023828 -0.358311 -0.420408 -0.095564 0.199697
|
|
85 H 15 S -0.059941 0.058459 0.114185 -0.188732 -0.682024
|
|
86 H 16 S 0.023828 0.358311 0.420408 0.095564 -0.199697
|
|
87 H 16 S 0.059941 -0.058459 -0.114185 0.188732 0.682024
|
|
88 H 17 S 0.023828 0.358311 0.420408 0.095564 -0.199697
|
|
89 H 17 S 0.059941 -0.058459 -0.114185 0.188732 0.682024
|
|
|
|
86 87
|
|
-0.0235 -0.0007
|
|
B2 B2
|
|
1 CU 1 S 0.000000 -0.000000
|
|
2 CU 1 S 0.000000 -0.000000
|
|
3 CU 1 X 0.000000 -0.000000
|
|
4 CU 1 Y 0.043158 -0.000000
|
|
5 CU 1 Z 0.000000 -0.000000
|
|
6 CU 1 S 0.000000 -0.000000
|
|
7 CU 1 X 0.000000 -0.000000
|
|
8 CU 1 Y -0.066890 -0.000000
|
|
9 CU 1 Z 0.000000 -0.000000
|
|
10 CU 1 S 0.000000 -0.000000
|
|
11 CU 1 X 0.000000 -0.000000
|
|
12 CU 1 Y 0.548086 -0.000000
|
|
13 CU 1 Z 0.000000 -0.000000
|
|
14 CU 1 S 0.000000 -0.000000
|
|
15 CU 1 X 0.000000 -0.000000
|
|
16 CU 1 Y -0.364901 -0.000000
|
|
17 CU 1 Z 0.000000 -0.000000
|
|
18 CU 1 XX 0.000000 -0.000000
|
|
19 CU 1 YY 0.000000 -0.000000
|
|
20 CU 1 ZZ 0.000000 -0.000000
|
|
21 CU 1 XY 0.000000 -0.000000
|
|
22 CU 1 XZ -0.022460 -0.000000
|
|
23 CU 1 YZ 0.000000 -0.000000
|
|
24 CU 1 XX 0.000000 -0.000000
|
|
25 CU 1 YY 0.000000 -0.000000
|
|
26 CU 1 ZZ 0.000000 -0.000000
|
|
27 CU 1 XY 0.000000 -0.000000
|
|
28 CU 1 XZ -0.008159 -0.000000
|
|
29 CU 1 YZ 0.000000 -0.000000
|
|
30 N 2 S -0.044186 -0.000000
|
|
31 N 2 S 0.049542 -0.000000
|
|
32 N 2 X -0.076388 0.112023
|
|
33 N 2 Y 0.046283 -0.000000
|
|
34 N 2 Z 0.076388 0.112023
|
|
35 N 2 S 0.790602 -0.000000
|
|
36 N 2 X -0.178887 0.398381
|
|
37 N 2 Y 0.155592 -0.000000
|
|
38 N 2 Z 0.178887 0.398381
|
|
39 N 3 S -0.044186 -0.000000
|
|
40 N 3 S 0.049542 -0.000000
|
|
41 N 3 X 0.076388 -0.112023
|
|
42 N 3 Y 0.046283 -0.000000
|
|
43 N 3 Z -0.076388 -0.112023
|
|
44 N 3 S 0.790602 -0.000000
|
|
45 N 3 X 0.178887 -0.398381
|
|
46 N 3 Y 0.155592 -0.000000
|
|
47 N 3 Z -0.178887 -0.398381
|
|
48 N 4 S 0.044186 -0.000000
|
|
49 N 4 S -0.049542 -0.000000
|
|
50 N 4 X 0.076388 -0.112023
|
|
51 N 4 Y 0.046283 -0.000000
|
|
52 N 4 Z 0.076388 0.112023
|
|
53 N 4 S -0.790602 -0.000000
|
|
54 N 4 X 0.178887 -0.398381
|
|
55 N 4 Y 0.155592 -0.000000
|
|
56 N 4 Z 0.178887 0.398381
|
|
57 N 5 S 0.044186 -0.000000
|
|
58 N 5 S -0.049542 -0.000000
|
|
59 N 5 X -0.076388 0.112023
|
|
60 N 5 Y 0.046283 -0.000000
|
|
61 N 5 Z -0.076388 -0.112023
|
|
62 N 5 S -0.790602 -0.000000
|
|
63 N 5 X -0.178887 0.398381
|
|
64 N 5 Y 0.155592 -0.000000
|
|
65 N 5 Z -0.178887 -0.398381
|
|
66 H 6 S 0.004753 -0.000000
|
|
67 H 6 S -0.189887 -0.000000
|
|
68 H 7 S 0.004753 -0.000000
|
|
69 H 7 S -0.189887 -0.000000
|
|
70 H 8 S -0.004753 -0.000000
|
|
71 H 8 S 0.189887 -0.000000
|
|
72 H 9 S -0.004753 -0.000000
|
|
73 H 9 S 0.189887 -0.000000
|
|
74 H 10 S -0.036120 0.061695
|
|
75 H 10 S -0.569669 0.771177
|
|
76 H 11 S -0.036120 0.061695
|
|
77 H 11 S -0.569669 0.771177
|
|
78 H 12 S 0.036120 -0.061695
|
|
79 H 12 S 0.569669 -0.771177
|
|
80 H 13 S 0.036120 -0.061695
|
|
81 H 13 S 0.569669 -0.771177
|
|
82 H 14 S -0.036120 -0.061695
|
|
83 H 14 S -0.569669 -0.771177
|
|
84 H 15 S -0.036120 -0.061695
|
|
85 H 15 S -0.569669 -0.771177
|
|
86 H 16 S 0.036120 0.061695
|
|
87 H 16 S 0.569669 0.771177
|
|
88 H 17 S 0.036120 0.061695
|
|
89 H 17 S 0.569669 0.771177
|
|
...... END OF ROHF CALCULATION ......
|
|
STEP CPU TIME = 0.12 TOTAL CPU TIME = 0.6 ( 0.0 MIN)
|
|
TOTAL WALL CLOCK TIME= 0.6 SECONDS, CPU UTILIZATION IS 98.33%
|
|
|
|
----------------------------------------------------------------
|
|
PROPERTY VALUES FOR THE ROHF SELF-CONSISTENT FIELD WAVEFUNCTION
|
|
----------------------------------------------------------------
|
|
|
|
-----------------
|
|
ENERGY COMPONENTS
|
|
-----------------
|
|
|
|
WAVEFUNCTION NORMALIZATION = 1.0000000000
|
|
|
|
ONE ELECTRON ENERGY = -3411.8569756487
|
|
TWO ELECTRON ENERGY = 1123.6869727503
|
|
NUCLEAR REPULSION ENERGY = 425.1940993151
|
|
------------------
|
|
TOTAL ENERGY = -1862.9759035833
|
|
|
|
ELECTRON-ELECTRON POTENTIAL ENERGY = 1123.6869727503
|
|
NUCLEUS-ELECTRON POTENTIAL ENERGY = -5274.7488533722
|
|
NUCLEUS-NUCLEUS POTENTIAL ENERGY = 425.1940993151
|
|
------------------
|
|
TOTAL POTENTIAL ENERGY = -3725.8677813068
|
|
TOTAL KINETIC ENERGY = 1862.8918777235
|
|
VIRIAL RATIO (V/T) = 2.0000451051
|
|
|
|
---------------------------------------
|
|
MULLIKEN AND LOWDIN POPULATION ANALYSES
|
|
---------------------------------------
|
|
|
|
ATOMIC MULLIKEN POPULATION IN EACH MOLECULAR ORBITAL
|
|
|
|
1 2 3 4 5
|
|
|
|
2.000000 2.000000 2.000000 2.000000 2.000000
|
|
|
|
1 2.000005 1.999909 1.999972 1.999972 1.999998
|
|
2 -0.000002 0.000026 0.000008 0.000008 0.000001
|
|
3 -0.000002 0.000026 0.000008 0.000008 0.000001
|
|
4 -0.000002 0.000026 0.000008 0.000008 0.000001
|
|
5 -0.000002 0.000026 0.000008 0.000008 0.000001
|
|
6 0.000000 -0.000001 -0.000000 -0.000000 -0.000000
|
|
7 0.000000 -0.000001 -0.000000 -0.000000 -0.000000
|
|
8 0.000000 -0.000001 -0.000000 -0.000000 -0.000000
|
|
9 0.000000 -0.000001 -0.000000 -0.000000 -0.000000
|
|
10 0.000000 -0.000001 0.000000 -0.000000 -0.000000
|
|
11 0.000000 -0.000001 0.000000 -0.000000 -0.000000
|
|
12 0.000000 -0.000001 0.000000 -0.000000 -0.000000
|
|
13 0.000000 -0.000001 0.000000 -0.000000 -0.000000
|
|
14 0.000000 -0.000001 -0.000000 0.000000 -0.000000
|
|
15 0.000000 -0.000001 -0.000000 0.000000 -0.000000
|
|
16 0.000000 -0.000001 -0.000000 0.000000 -0.000000
|
|
17 0.000000 -0.000001 -0.000000 0.000000 -0.000000
|
|
|
|
6 7 8 9 10
|
|
|
|
2.000000 2.000000 2.000000 2.000000 2.000000
|
|
|
|
1 0.000030 0.000163 0.000163 0.000003 2.000022
|
|
2 0.499655 0.499555 0.499555 0.499700 0.000043
|
|
3 0.499655 0.499555 0.499555 0.499700 0.000043
|
|
4 0.499655 0.499555 0.499555 0.499700 0.000043
|
|
5 0.499655 0.499555 0.499555 0.499700 0.000043
|
|
6 0.000111 0.000136 0.000136 0.000104 -0.000016
|
|
7 0.000111 0.000136 0.000136 0.000104 -0.000016
|
|
8 0.000111 0.000136 0.000136 0.000104 -0.000016
|
|
9 0.000111 0.000136 0.000136 0.000104 -0.000016
|
|
10 0.000113 0.000113 0.000155 0.000098 -0.000016
|
|
11 0.000113 0.000113 0.000155 0.000098 -0.000016
|
|
12 0.000113 0.000113 0.000155 0.000098 -0.000016
|
|
13 0.000113 0.000113 0.000155 0.000098 -0.000016
|
|
14 0.000113 0.000155 0.000113 0.000098 -0.000016
|
|
15 0.000113 0.000155 0.000113 0.000098 -0.000016
|
|
16 0.000113 0.000155 0.000113 0.000098 -0.000016
|
|
17 0.000113 0.000155 0.000113 0.000098 -0.000016
|
|
|
|
11 12 13 14 15
|
|
|
|
2.000000 2.000000 2.000000 2.000000 2.000000
|
|
|
|
1 1.997283 1.997283 1.999976 0.035049 0.042659
|
|
2 0.000733 0.000733 0.000006 0.416382 0.421971
|
|
3 0.000733 0.000733 0.000006 0.416382 0.421971
|
|
4 0.000733 0.000733 0.000006 0.416382 0.421971
|
|
5 0.000733 0.000733 0.000006 0.416382 0.421971
|
|
6 -0.000011 -0.000011 -0.000000 0.023398 0.021870
|
|
7 -0.000011 -0.000011 -0.000000 0.023398 0.021870
|
|
8 -0.000011 -0.000011 -0.000000 0.023398 0.021870
|
|
9 -0.000011 -0.000011 -0.000000 0.023398 0.021870
|
|
10 -0.000047 0.000004 0.000000 0.025729 0.022266
|
|
11 -0.000047 0.000004 0.000000 0.025729 0.022266
|
|
12 -0.000047 0.000004 0.000000 0.025729 0.022266
|
|
13 -0.000047 0.000004 0.000000 0.025729 0.022266
|
|
14 0.000004 -0.000047 0.000000 0.025729 0.023228
|
|
15 0.000004 -0.000047 0.000000 0.025729 0.023228
|
|
16 0.000004 -0.000047 0.000000 0.025729 0.023228
|
|
17 0.000004 -0.000047 0.000000 0.025729 0.023228
|
|
|
|
16 17 18 19 20
|
|
|
|
2.000000 2.000000 2.000000 2.000000 2.000000
|
|
|
|
1 0.042659 0.005468 1.016272 0.017154 0.012355
|
|
2 0.421971 0.418478 0.185494 0.336945 0.337034
|
|
3 0.421971 0.418478 0.185494 0.336945 0.337034
|
|
4 0.421971 0.418478 0.185494 0.336945 0.337034
|
|
5 0.421971 0.418478 0.185494 0.336945 0.337034
|
|
6 0.021870 0.027724 0.000000 0.105308 0.000238
|
|
7 0.021870 0.027724 0.000000 0.105308 0.000238
|
|
8 0.021870 0.027724 0.000000 0.105308 0.000238
|
|
9 0.021870 0.027724 0.000000 0.105308 0.000238
|
|
10 0.023228 0.026215 0.030219 0.026729 0.072016
|
|
11 0.023228 0.026215 0.030219 0.026729 0.072016
|
|
12 0.023228 0.026215 0.030219 0.026729 0.072016
|
|
13 0.023228 0.026215 0.030219 0.026729 0.072016
|
|
14 0.022266 0.026215 0.030219 0.026729 0.087624
|
|
15 0.022266 0.026215 0.030219 0.026729 0.087624
|
|
16 0.022266 0.026215 0.030219 0.026729 0.087624
|
|
17 0.022266 0.026215 0.030219 0.026729 0.087624
|
|
|
|
21 22 23 24 25
|
|
|
|
2.000000 2.000000 2.000000 2.000000 2.000000
|
|
|
|
1 0.012355 0.630662 0.630662 0.073354 0.000000
|
|
2 0.337034 0.242636 0.242636 0.323922 0.331116
|
|
3 0.337034 0.242636 0.242636 0.323922 0.331116
|
|
4 0.337034 0.242636 0.242636 0.323922 0.331116
|
|
5 0.337034 0.242636 0.242636 0.323922 0.331116
|
|
6 0.000238 0.066243 0.066243 0.113824 0.000000
|
|
7 0.000238 0.066243 0.066243 0.113824 0.000000
|
|
8 0.000238 0.066243 0.066243 0.113824 0.000000
|
|
9 0.000238 0.066243 0.066243 0.113824 0.000000
|
|
10 0.087624 0.019259 0.014197 0.021958 0.084442
|
|
11 0.087624 0.019259 0.014197 0.021958 0.084442
|
|
12 0.087624 0.019259 0.014197 0.021958 0.084442
|
|
13 0.087624 0.019259 0.014197 0.021958 0.084442
|
|
14 0.072016 0.014197 0.019259 0.021958 0.084442
|
|
15 0.072016 0.014197 0.019259 0.021958 0.084442
|
|
16 0.072016 0.014197 0.019259 0.021958 0.084442
|
|
17 0.072016 0.014197 0.019259 0.021958 0.084442
|
|
|
|
26 27 28 29 30
|
|
|
|
2.000000 2.000000 2.000000 2.000000 2.000000
|
|
|
|
1 1.095774 0.145917 0.108415 0.108415 1.353467
|
|
2 0.204318 0.439455 0.444760 0.444760 0.094452
|
|
3 0.204318 0.439455 0.444760 0.444760 0.094452
|
|
4 0.204318 0.439455 0.444760 0.444760 0.094452
|
|
5 0.204318 0.439455 0.444760 0.444760 0.094452
|
|
6 0.000856 0.008029 0.007107 0.007107 0.044039
|
|
7 0.000856 0.008029 0.007107 0.007107 0.044039
|
|
8 0.000856 0.008029 0.007107 0.007107 0.044039
|
|
9 0.000856 0.008029 0.007107 0.007107 0.044039
|
|
10 0.010441 0.008019 0.020262 0.000767 0.009721
|
|
11 0.010441 0.008019 0.020262 0.000767 0.009721
|
|
12 0.010441 0.008019 0.020262 0.000767 0.009721
|
|
13 0.010441 0.008019 0.020262 0.000767 0.009721
|
|
14 0.010441 0.008019 0.000767 0.020262 0.013420
|
|
15 0.010441 0.008019 0.000767 0.020262 0.013420
|
|
16 0.010441 0.008019 0.000767 0.020262 0.013420
|
|
17 0.010441 0.008019 0.000767 0.020262 0.013420
|
|
|
|
31 32 33 34
|
|
|
|
2.000000 2.000000 2.000000 1.000000
|
|
|
|
1 1.353467 0.968895 1.091817 0.931917
|
|
2 0.094452 0.152560 0.215338 0.016512
|
|
3 0.094452 0.152560 0.215338 0.016512
|
|
4 0.094452 0.152560 0.215338 0.016512
|
|
5 0.094452 0.152560 0.215338 0.016512
|
|
6 0.044039 0.000000 0.003792 0.000143
|
|
7 0.044039 0.000000 0.003792 0.000143
|
|
8 0.044039 0.000000 0.003792 0.000143
|
|
9 0.044039 0.000000 0.003792 0.000143
|
|
10 0.013420 0.052608 0.003958 0.000183
|
|
11 0.013420 0.052608 0.003958 0.000183
|
|
12 0.013420 0.052608 0.003958 0.000183
|
|
13 0.013420 0.052608 0.003958 0.000183
|
|
14 0.009721 0.052608 0.003958 0.000183
|
|
15 0.009721 0.052608 0.003958 0.000183
|
|
16 0.009721 0.052608 0.003958 0.000183
|
|
17 0.009721 0.052608 0.003958 0.000183
|
|
|
|
MULLIKEN SPHERICAL HARMONIC POPULATIONS
|
|
ATOM S P D F G H I TOTAL
|
|
1 CU 3.17 6.16 4.97 0.00 0.00 0.00 0.00 14.30
|
|
2 N 1.87 2.20 0.00 0.00 0.00 0.00 0.00 4.07
|
|
3 N 1.87 2.20 0.00 0.00 0.00 0.00 0.00 4.07
|
|
4 N 1.87 2.20 0.00 0.00 0.00 0.00 0.00 4.07
|
|
5 N 1.87 2.20 0.00 0.00 0.00 0.00 0.00 4.07
|
|
6 H 0.28 0.00 0.00 0.00 0.00 0.00 0.00 0.28
|
|
7 H 0.28 0.00 0.00 0.00 0.00 0.00 0.00 0.28
|
|
8 H 0.28 0.00 0.00 0.00 0.00 0.00 0.00 0.28
|
|
9 H 0.28 0.00 0.00 0.00 0.00 0.00 0.00 0.28
|
|
10 H 0.29 0.00 0.00 0.00 0.00 0.00 0.00 0.29
|
|
11 H 0.29 0.00 0.00 0.00 0.00 0.00 0.00 0.29
|
|
12 H 0.29 0.00 0.00 0.00 0.00 0.00 0.00 0.29
|
|
13 H 0.29 0.00 0.00 0.00 0.00 0.00 0.00 0.29
|
|
14 H 0.29 0.00 0.00 0.00 0.00 0.00 0.00 0.29
|
|
15 H 0.29 0.00 0.00 0.00 0.00 0.00 0.00 0.29
|
|
16 H 0.29 0.00 0.00 0.00 0.00 0.00 0.00 0.29
|
|
17 H 0.29 0.00 0.00 0.00 0.00 0.00 0.00 0.29
|
|
|
|
MULLIKEN SPHERICAL HARMONIC POPULATIONS
|
|
ATOM S P D F G H I TOTAL
|
|
1 CU 3.17 6.16 4.03 0.00 0.00 0.00 0.00 13.37
|
|
2 N 1.87 2.19 0.00 0.00 0.00 0.00 0.00 4.05
|
|
3 N 1.87 2.19 0.00 0.00 0.00 0.00 0.00 4.05
|
|
4 N 1.87 2.19 0.00 0.00 0.00 0.00 0.00 4.05
|
|
5 N 1.87 2.19 0.00 0.00 0.00 0.00 0.00 4.05
|
|
6 H 0.28 0.00 0.00 0.00 0.00 0.00 0.00 0.28
|
|
7 H 0.28 0.00 0.00 0.00 0.00 0.00 0.00 0.28
|
|
8 H 0.28 0.00 0.00 0.00 0.00 0.00 0.00 0.28
|
|
9 H 0.28 0.00 0.00 0.00 0.00 0.00 0.00 0.28
|
|
10 H 0.29 0.00 0.00 0.00 0.00 0.00 0.00 0.29
|
|
11 H 0.29 0.00 0.00 0.00 0.00 0.00 0.00 0.29
|
|
12 H 0.29 0.00 0.00 0.00 0.00 0.00 0.00 0.29
|
|
13 H 0.29 0.00 0.00 0.00 0.00 0.00 0.00 0.29
|
|
14 H 0.29 0.00 0.00 0.00 0.00 0.00 0.00 0.29
|
|
15 H 0.29 0.00 0.00 0.00 0.00 0.00 0.00 0.29
|
|
16 H 0.29 0.00 0.00 0.00 0.00 0.00 0.00 0.29
|
|
17 H 0.29 0.00 0.00 0.00 0.00 0.00 0.00 0.29
|
|
|
|
ATOMIC SPIN POPULATION (ALPHA MINUS BETA)
|
|
ATOM MULL.POP. LOW.POP.
|
|
1 CU 0.931917 0.922796
|
|
2 N 0.016512 0.018990
|
|
3 N 0.016512 0.018990
|
|
4 N 0.016512 0.018990
|
|
5 N 0.016512 0.018990
|
|
6 H 0.000143 0.000081
|
|
7 H 0.000143 0.000081
|
|
8 H 0.000143 0.000081
|
|
9 H 0.000143 0.000081
|
|
10 H 0.000183 0.000115
|
|
11 H 0.000183 0.000115
|
|
12 H 0.000183 0.000115
|
|
13 H 0.000183 0.000115
|
|
14 H 0.000183 0.000115
|
|
15 H 0.000183 0.000115
|
|
16 H 0.000183 0.000115
|
|
17 H 0.000183 0.000115
|
|
|
|
----- POPULATIONS IN EACH AO -----
|
|
MULLIKEN LOWDIN
|
|
1 CU 1 S 1.99997 1.99915
|
|
2 CU 1 S 1.99957 1.96483
|
|
3 CU 1 X 1.99972 1.99741
|
|
4 CU 1 Y 1.99979 1.99682
|
|
5 CU 1 Z 1.99972 1.99741
|
|
6 CU 1 S 2.00007 0.79175
|
|
7 CU 1 X 2.00062 1.98894
|
|
8 CU 1 Y 1.99878 1.98746
|
|
9 CU 1 Z 2.00062 1.98894
|
|
10 CU 1 S 0.29692 0.27688
|
|
11 CU 1 X 0.12340 0.30860
|
|
12 CU 1 Y 0.00784 0.04053
|
|
13 CU 1 Z 0.12340 0.30860
|
|
14 CU 1 S 0.04814 0.14261
|
|
15 CU 1 X 0.03080 0.08718
|
|
16 CU 1 Y 0.01071 0.04102
|
|
17 CU 1 Z 0.03080 0.08718
|
|
18 CU 1 XX 1.35700 1.26748
|
|
19 CU 1 YY 1.33395 1.20052
|
|
20 CU 1 ZZ 1.35880 1.26748
|
|
21 CU 1 XY 0.74905 1.32986
|
|
22 CU 1 XZ 1.35880 0.73319
|
|
23 CU 1 YZ 0.00000 1.32986
|
|
24 CU 1 XX 0.61969 0.48203
|
|
25 CU 1 YY 0.62581 0.55676
|
|
26 CU 1 ZZ 0.63164 0.48203
|
|
27 CU 1 XY 0.33426 0.66307
|
|
28 CU 1 XZ 0.63164 0.37896
|
|
29 CU 1 YZ 0.00000 0.66307
|
|
30 N 2 S 1.99775 1.99232
|
|
31 N 2 S 0.75393 0.71061
|
|
32 N 2 X 0.85896 0.81878
|
|
33 N 2 Y 0.78998 0.73439
|
|
34 N 2 Z 0.85896 0.81878
|
|
35 N 2 S 0.98515 0.57961
|
|
36 N 2 X 0.66326 0.64477
|
|
37 N 2 Y 0.55098 0.57085
|
|
38 N 2 Z 0.66326 0.64477
|
|
39 N 3 S 1.99775 1.99232
|
|
40 N 3 S 0.75393 0.71061
|
|
41 N 3 X 0.85896 0.81878
|
|
42 N 3 Y 0.78998 0.73439
|
|
43 N 3 Z 0.85896 0.81878
|
|
44 N 3 S 0.98515 0.57961
|
|
45 N 3 X 0.66326 0.64477
|
|
46 N 3 Y 0.55098 0.57085
|
|
47 N 3 Z 0.66326 0.64477
|
|
48 N 4 S 1.99775 1.99232
|
|
49 N 4 S 0.75393 0.71061
|
|
50 N 4 X 0.85896 0.81878
|
|
51 N 4 Y 0.78998 0.73439
|
|
52 N 4 Z 0.85896 0.81878
|
|
53 N 4 S 0.98515 0.57961
|
|
54 N 4 X 0.66326 0.64477
|
|
55 N 4 Y 0.55098 0.57085
|
|
56 N 4 Z 0.66326 0.64477
|
|
57 N 5 S 1.99775 1.99232
|
|
58 N 5 S 0.75393 0.71061
|
|
59 N 5 X 0.85896 0.81878
|
|
60 N 5 Y 0.78998 0.73439
|
|
61 N 5 Z 0.85896 0.81878
|
|
62 N 5 S 0.98515 0.57961
|
|
63 N 5 X 0.66326 0.64477
|
|
64 N 5 Y 0.55098 0.57085
|
|
65 N 5 Z 0.66326 0.64477
|
|
66 H 6 S 0.49305 0.46787
|
|
67 H 6 S 0.06947 0.24266
|
|
68 H 7 S 0.49305 0.46787
|
|
69 H 7 S 0.06947 0.24266
|
|
70 H 8 S 0.49305 0.46787
|
|
71 H 8 S 0.06947 0.24266
|
|
72 H 9 S 0.49305 0.46787
|
|
73 H 9 S 0.06947 0.24266
|
|
74 H 10 S 0.49573 0.47192
|
|
75 H 10 S 0.07795 0.24542
|
|
76 H 11 S 0.49573 0.47192
|
|
77 H 11 S 0.07795 0.24542
|
|
78 H 12 S 0.49573 0.47192
|
|
79 H 12 S 0.07795 0.24542
|
|
80 H 13 S 0.49573 0.47192
|
|
81 H 13 S 0.07795 0.24542
|
|
82 H 14 S 0.49573 0.47192
|
|
83 H 14 S 0.07795 0.24542
|
|
84 H 15 S 0.49573 0.47192
|
|
85 H 15 S 0.07795 0.24542
|
|
86 H 16 S 0.49573 0.47192
|
|
87 H 16 S 0.07795 0.24542
|
|
88 H 17 S 0.49573 0.47192
|
|
89 H 17 S 0.07795 0.24542
|
|
|
|
----- MULLIKEN ATOMIC OVERLAP POPULATIONS -----
|
|
(OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2)
|
|
|
|
1 2 3 4 5
|
|
|
|
1 27.2314970
|
|
2 0.1205047 7.1650605
|
|
3 0.1205047 -0.0000036 7.1650605
|
|
4 0.1205047 -0.0299430 -0.0299430 7.1650605
|
|
5 0.1205047 -0.0299430 -0.0299430 -0.0000036 7.1650605
|
|
6 -0.0006555 0.2952134 -0.0000089 0.0004059 0.0004059
|
|
7 -0.0006555 -0.0000089 0.2952134 0.0004059 0.0004059
|
|
8 -0.0006555 0.0004059 0.0004059 0.2952134 -0.0000089
|
|
9 -0.0006555 0.0004059 0.0004059 -0.0000089 0.2952134
|
|
10 -0.0049228 0.3004365 -0.0000122 -0.0005808 0.0004344
|
|
11 -0.0049228 -0.0000122 0.3004365 0.0004344 -0.0005808
|
|
12 -0.0049228 -0.0005808 0.0004344 0.3004365 -0.0000122
|
|
13 -0.0049228 0.0004344 -0.0005808 -0.0000122 0.3004365
|
|
14 -0.0049228 0.3004365 -0.0000122 0.0004344 -0.0005808
|
|
15 -0.0049228 -0.0000122 0.3004365 -0.0005808 0.0004344
|
|
16 -0.0049228 0.0004344 -0.0005808 0.3004365 -0.0000122
|
|
17 -0.0049228 -0.0005808 0.0004344 -0.0000122 0.3004365
|
|
|
|
6 7 8 9 10
|
|
|
|
6 0.3041807
|
|
7 -0.0000028 0.3041807
|
|
8 0.0000068 0.0000068 0.3041807
|
|
9 0.0000068 0.0000068 -0.0000028 0.3041807
|
|
10 -0.0184166 0.0000011 -0.0000888 -0.0000125 0.3147451
|
|
11 0.0000011 -0.0184166 -0.0000125 -0.0000888 0.0000009
|
|
12 -0.0000888 -0.0000125 -0.0184166 0.0000011 0.0005749
|
|
13 -0.0000125 -0.0000888 0.0000011 -0.0184166 0.0000003
|
|
14 -0.0184166 0.0000011 -0.0000125 -0.0000888 -0.0185070
|
|
15 0.0000011 -0.0184166 -0.0000888 -0.0000125 -0.0000023
|
|
16 -0.0000125 -0.0000888 -0.0184166 0.0000011 0.0000137
|
|
17 -0.0000888 -0.0000125 0.0000011 -0.0184166 0.0000137
|
|
|
|
11 12 13 14 15
|
|
|
|
11 0.3147451
|
|
12 0.0000003 0.3147451
|
|
13 0.0005749 0.0000009 0.3147451
|
|
14 -0.0000023 0.0000137 0.0000137 0.3147451
|
|
15 -0.0185070 0.0000137 0.0000137 0.0000009 0.3147451
|
|
16 0.0000137 -0.0185070 -0.0000023 0.0000003 0.0005749
|
|
17 0.0000137 -0.0000023 -0.0185070 0.0005749 0.0000003
|
|
|
|
16 17
|
|
|
|
16 0.3147451
|
|
17 0.0000009 0.3147451
|
|
|
|
TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS
|
|
ATOM MULL.POP. CHARGE LOW.POP. CHARGE
|
|
1 CU 27.671512 1.328488 28.359611 0.640389
|
|
2 N 8.122248 -1.122248 7.514887 -0.514887
|
|
3 N 8.122248 -1.122248 7.514887 -0.514887
|
|
4 N 8.122248 -1.122248 7.514887 -0.514887
|
|
5 N 8.122248 -1.122248 7.514887 -0.514887
|
|
6 H 0.562519 0.437481 0.710536 0.289464
|
|
7 H 0.562519 0.437481 0.710536 0.289464
|
|
8 H 0.562519 0.437481 0.710536 0.289464
|
|
9 H 0.562519 0.437481 0.710536 0.289464
|
|
10 H 0.573678 0.426322 0.717337 0.282663
|
|
11 H 0.573678 0.426322 0.717337 0.282663
|
|
12 H 0.573678 0.426322 0.717337 0.282663
|
|
13 H 0.573678 0.426322 0.717337 0.282663
|
|
14 H 0.573678 0.426322 0.717337 0.282663
|
|
15 H 0.573678 0.426322 0.717337 0.282663
|
|
16 H 0.573678 0.426322 0.717337 0.282663
|
|
17 H 0.573678 0.426322 0.717337 0.282663
|
|
|
|
MULLIKEN SPHERICAL HARMONIC POPULATIONS
|
|
ATOM S P D F G H I TOTAL
|
|
1 CU 6.34 12.33 9.00 0.00 0.00 0.00 0.00 27.67
|
|
2 N 3.74 4.39 0.00 0.00 0.00 0.00 0.00 8.12
|
|
3 N 3.74 4.39 0.00 0.00 0.00 0.00 0.00 8.12
|
|
4 N 3.74 4.39 0.00 0.00 0.00 0.00 0.00 8.12
|
|
5 N 3.74 4.39 0.00 0.00 0.00 0.00 0.00 8.12
|
|
6 H 0.56 0.00 0.00 0.00 0.00 0.00 0.00 0.56
|
|
7 H 0.56 0.00 0.00 0.00 0.00 0.00 0.00 0.56
|
|
8 H 0.56 0.00 0.00 0.00 0.00 0.00 0.00 0.56
|
|
9 H 0.56 0.00 0.00 0.00 0.00 0.00 0.00 0.56
|
|
10 H 0.57 0.00 0.00 0.00 0.00 0.00 0.00 0.57
|
|
11 H 0.57 0.00 0.00 0.00 0.00 0.00 0.00 0.57
|
|
12 H 0.57 0.00 0.00 0.00 0.00 0.00 0.00 0.57
|
|
13 H 0.57 0.00 0.00 0.00 0.00 0.00 0.00 0.57
|
|
14 H 0.57 0.00 0.00 0.00 0.00 0.00 0.00 0.57
|
|
15 H 0.57 0.00 0.00 0.00 0.00 0.00 0.00 0.57
|
|
16 H 0.57 0.00 0.00 0.00 0.00 0.00 0.00 0.57
|
|
17 H 0.57 0.00 0.00 0.00 0.00 0.00 0.00 0.57
|
|
|
|
-------------------------------
|
|
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 2.017 0.325 1 3 2.017 0.325 1 4 2.017 0.325
|
|
1 5 2.017 0.325 2 6 1.020 0.778 2 10 1.020 0.789
|
|
2 14 1.020 0.789 3 7 1.020 0.778 3 11 1.020 0.789
|
|
3 15 1.020 0.789 4 8 1.020 0.778 4 12 1.020 0.789
|
|
4 16 1.020 0.789 5 9 1.020 0.778 5 13 1.020 0.789
|
|
5 17 1.020 0.789
|
|
|
|
TOTAL BONDED FREE
|
|
ATOM VALENCE VALENCE VALENCE
|
|
1 CU 2.206 1.338 0.868
|
|
2 N 2.665 2.665 0.000
|
|
3 N 2.665 2.665 0.000
|
|
4 N 2.665 2.665 0.000
|
|
5 N 2.665 2.665 0.000
|
|
6 H 0.775 0.775 0.000
|
|
7 H 0.775 0.775 0.000
|
|
8 H 0.775 0.775 0.000
|
|
9 H 0.775 0.775 0.000
|
|
10 H 0.783 0.783 0.000
|
|
11 H 0.783 0.783 0.000
|
|
12 H 0.783 0.783 0.000
|
|
13 H 0.783 0.783 0.000
|
|
14 H 0.783 0.783 0.000
|
|
15 H 0.783 0.783 0.000
|
|
16 H 0.783 0.783 0.000
|
|
17 H 0.783 0.783 0.000
|
|
|
|
-----------------------------------------
|
|
ATOMIC SPIN DENSITY AT THE NUCLEUS (A.U.)
|
|
-----------------------------------------
|
|
SPIN DENS ALPHA DENS BETA DENS
|
|
1 CU 29.0 -0.0000000 7822.36262 7822.36262
|
|
2 N 7.0 0.0286169 95.83891 95.81030
|
|
3 N 7.0 0.0286169 95.83891 95.81030
|
|
4 N 7.0 0.0286169 95.83891 95.81030
|
|
5 N 7.0 0.0286169 95.83891 95.81030
|
|
6 H 1.0 0.0000653 0.19816 0.19809
|
|
7 H 1.0 0.0000653 0.19816 0.19809
|
|
8 H 1.0 0.0000653 0.19816 0.19809
|
|
9 H 1.0 0.0000653 0.19816 0.19809
|
|
10 H 1.0 0.0000758 0.19935 0.19928
|
|
11 H 1.0 0.0000758 0.19935 0.19928
|
|
12 H 1.0 0.0000758 0.19935 0.19928
|
|
13 H 1.0 0.0000758 0.19935 0.19928
|
|
14 H 1.0 0.0000758 0.19935 0.19928
|
|
15 H 1.0 0.0000758 0.19935 0.19928
|
|
16 H 1.0 0.0000758 0.19935 0.19928
|
|
17 H 1.0 0.0000758 0.19935 0.19928
|
|
|
|
---------------------
|
|
ELECTROSTATIC MOMENTS
|
|
---------------------
|
|
|
|
POINT 1 X Y Z (BOHR) CHARGE
|
|
0.000000 0.000000 0.000000 2.00 (A.U.)
|
|
DX DY DZ /D/ (DEBYE)
|
|
0.000000 0.000000 -0.000000 0.000000
|
|
...... END OF PROPERTY EVALUATION ......
|
|
STEP CPU TIME = 0.04 TOTAL CPU TIME = 0.6 ( 0.0 MIN)
|
|
TOTAL WALL CLOCK TIME= 0.6 SECONDS, CPU UTILIZATION IS 98.44%
|
|
580000 WORDS OF DYNAMIC MEMORY USED
|
|
EXECUTION OF GAMESS TERMINATED NORMALLY Wed Nov 15 13:27:30 2017
|
|
DDI: 263640 bytes (0.3 MB / 0 MWords) used by master data server.
|
|
|
|
----------------------------------------
|
|
CPU timing information for all processes
|
|
========================================
|
|
0: 0.604 + 0.36 = 0.640
|
|
----------------------------------------
|
|
ddikick.x: exited gracefully.
|
|
----- accounting info -----
|
|
Files used on the master node quad7 were:
|
|
-rw-r--r-- 1 giner giner 127337 Nov 15 13:27 /scr/giner/ROHF_Ag.dat
|
|
-rw-r--r-- 1 giner giner 127916 Nov 15 13:27 /scr/giner/ROHF_Ag.F05
|
|
-rw-r--r-- 1 giner giner 16921504 Nov 15 13:27 /scr/giner/ROHF_Ag.F08
|
|
-rw-r--r-- 1 giner giner 1995920 Nov 15 13:27 /scr/giner/ROHF_Ag.F10
|
|
Wed Nov 15 13:27:33 CET 2017
|
|
0.0u 0.0s 0:03.82 3.4% 0+0k 0+256io 0pf+0w
|