6732 lines
431 KiB
Plaintext
6732 lines
431 KiB
Plaintext
----- GAMESS execution script 'rungms' -----
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This job is running on host compute-1-8.local
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under operating system Linux at Mon Jul 26 16:50:52 CEST 2021
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SLURM has assigned the following compute nodes to this run:
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compute-1-8
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Available scratch disk space (Kbyte units) at beginning of the job is
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Filesystem 1K-blocks Used Available Use% Mounted on
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/dev/sda5 261896396 61468 248508288 1% /state/partition1
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GAMESS temporary binary files will be written to /state/partition1/1174852
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GAMESS supplementary output files will be written to /state/partition1/1174852
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Copying input file pyridine.inp to your run's scratch directory...
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reading your own /home/scemama/.gmsrc
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Distributed Data Interface kickoff program.
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Initiating 1 compute processes on 1 nodes to run the following command:
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/share/apps/common/gamess/gms14/gamess.00.x pyridine
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******************************************************
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* GAMESS VERSION = 5 DEC 2014 (R1) *
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* FROM IOWA STATE UNIVERSITY *
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* M.W.SCHMIDT, K.K.BALDRIDGE, J.A.BOATZ, S.T.ELBERT, *
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* M.S.GORDON, J.H.JENSEN, S.KOSEKI, N.MATSUNAGA, *
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* K.A.NGUYEN, S.J.SU, T.L.WINDUS, *
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* TOGETHER WITH M.DUPUIS, J.A.MONTGOMERY *
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* J.COMPUT.CHEM. 14, 1347-1363(1993) *
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**************** 64 BIT INTEL VERSION ****************
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SINCE 1993, STUDENTS AND POSTDOCS WORKING AT IOWA STATE UNIVERSITY
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AND ALSO IN THEIR VARIOUS JOBS AFTER LEAVING ISU HAVE MADE IMPORTANT
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CONTRIBUTIONS TO THE CODE:
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IVANA ADAMOVIC, CHRISTINE AIKENS, YURI ALEXEEV, POOJA ARORA,
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ANDREY ASADCHEV, ROB BELL, PRADIPTA BANDYOPADHYAY, JONATHAN BENTZ,
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BRETT BODE, KURT BRORSEN, CALEB CARLIN, GALINA CHABAN, WEI CHEN,
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CHEOL HO CHOI, PAUL DAY, ALBERT DEFUSCO, NUWAN DESILVA, TIM DUDLEY,
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DMITRI FEDOROV, GRAHAM FLETCHER, MARK FREITAG, KURT GLAESEMANN,
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DAN KEMP, GRANT MERRILL, NORIYUKI MINEZAWA, JONATHAN MULLIN,
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TAKESHI NAGATA, SEAN NEDD, HEATHER NETZLOFF, BOSILJKA NJEGIC, RYAN OLSON,
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MIKE PAK, SPENCER PRUITT, LUKE ROSKOP, JIM SHOEMAKER, LYUDMILA SLIPCHENKO,
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TONY SMITH, SAROM SOK, JIE SONG, TETSUYA TAKETSUGU, SIMON WEBB,
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PENG XU, SOOHAENG YOO, FEDERICO ZAHARIEV
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ADDITIONAL CODE HAS BEEN PROVIDED BY COLLABORATORS IN OTHER GROUPS:
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IOWA STATE UNIVERSITY:
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JOE IVANIC, AARON WEST, LAIMUTIS BYTAUTAS, KLAUS RUEDENBERG
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UNIVERSITY OF TOKYO: KIMIHIKO HIRAO, TAKAHITO NAKAJIMA,
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TAKAO TSUNEDA, MUNEAKI KAMIYA, SUSUMU YANAGISAWA,
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KIYOSHI YAGI, MAHITO CHIBA, SEIKEN TOKURA, NAOAKI KAWAKAMI
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UNIVERSITY OF AARHUS: FRANK JENSEN
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UNIVERSITY OF IOWA: VISVALDAS KAIRYS, HUI LI
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NATIONAL INST. OF STANDARDS AND TECHNOLOGY: WALT STEVENS, DAVID GARMER
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UNIVERSITY OF PISA: BENEDETTA MENNUCCI, JACOPO TOMASI
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UNIVERSITY OF MEMPHIS: HENRY KURTZ, PRAKASHAN KORAMBATH
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UNIVERSITY OF ALBERTA: TOBY ZENG, MARIUSZ KLOBUKOWSKI
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UNIVERSITY OF NEW ENGLAND: MARK SPACKMAN
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MIE UNIVERSITY: HIROAKI UMEDA
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NAT. INST. OF ADVANCED INDUSTRIAL SCIENCE AND TECHNOLOGY: KAZUO KITAURA
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MICHIGAN STATE UNIVERSITY:
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KAROL KOWALSKI, MARTA WLOCH, JEFFREY GOUR, JESSE LUTZ,
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WEI LI, PIOTR PIECUCH
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UNIVERSITY OF SILESIA: MONIKA MUSIAL, STANISLAW KUCHARSKI
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FACULTES UNIVERSITAIRES NOTRE-DAME DE LA PAIX:
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OLIVIER QUINET, BENOIT CHAMPAGNE
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UNIVERSITY OF CALIFORNIA - SANTA BARBARA: BERNARD KIRTMAN
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INSTITUTE FOR MOLECULAR SCIENCE:
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KAZUYA ISHIMURA, MICHIO KATOUDA, AND SHIGERU NAGASE
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UNIVERSITY OF NOTRE DAME: ANNA POMOGAEVA, DAN CHIPMAN
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KYUSHU UNIVERSITY:
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HARUYUKI NAKANO,
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FENG LONG GU, JACEK KORCHOWIEC, MARCIN MAKOWSKI, AND YURIKO AOKI,
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HIROTOSHI MORI AND EISAKU MIYOSHI
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PENNSYLVANIA STATE UNIVERSITY:
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TZVETELIN IORDANOV, CHET SWALINA, JONATHAN SKONE,
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SHARON HAMMES-SCHIFFER
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WASEDA UNIVERSITY:
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MASATO KOBAYASHI, TOMOKO AKAMA, TSUGUKI TOUMA,
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TAKESHI YOSHIKAWA, YASUHIRO IKABATA, HIROMI NAKAI
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NANJING UNIVERSITY: SHUHUA LI
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UNIVERSITY OF NEBRASKA:
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PEIFENG SU, DEJUN SI, NANDUN THELLAMUREGE, YALI WANG, HUI LI
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UNIVERSITY OF ZURICH: ROBERTO PEVERATI, KIM BALDRIDGE
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N. COPERNICUS UNIVERSITY AND JACKSON STATE UNIVERSITY:
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MARIA BARYSZ
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UNIVERSITY OF COPENHAGEN: CASPER STEINMANN
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TOKYO INSTITUTE OF TECHNOLOGY: HIROYA NAKATA
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NAGOYA UNIVERSITY: YOSHIO NISHIMOTO, STEPHAN IRLE
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EXECUTION OF GAMESS BEGUN Mon Jul 26 16:50:52 2021
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ECHO OF THE FIRST FEW INPUT CARDS -
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INPUT CARD> $CONTRL
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INPUT CARD> EXETYP=RUN COORD=UNIQUE UNITS=ANGS
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INPUT CARD> RUNTYP=ENERGY SCFTYP=RHF CITYP=NONE CCTYP=CR-CCL
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INPUT CARD> MAXIT=100
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INPUT CARD> ISPHER=1
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INPUT CARD> MULT=1
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INPUT CARD> ICHARG=0
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INPUT CARD> MPLEVL=0
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INPUT CARD> MAXIT=200
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INPUT CARD> $END
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INPUT CARD>
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INPUT CARD> $SYSTEM
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INPUT CARD> MEMORY=400000000
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INPUT CARD> PARALL=.FALSE.
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INPUT CARD> $END
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INPUT CARD>
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INPUT CARD> $GUESS
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INPUT CARD> GUESS=HUCKEL
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INPUT CARD> $END
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INPUT CARD>
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INPUT CARD> $SCF
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INPUT CARD> SOSCF=.T.
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INPUT CARD> DIIS=.F.
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INPUT CARD> NOCONV=.F.
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INPUT CARD> SHIFT=.T.
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INPUT CARD> DAMP=.T.
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INPUT CARD> RSTRCT=.F.
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INPUT CARD> $END
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INPUT CARD>
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INPUT CARD> $BASIS
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INPUT CARD> GBASIS=CCD
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INPUT CARD> $END
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INPUT CARD>
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INPUT CARD> $DATA
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INPUT CARD>title
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INPUT CARD>C1 0
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INPUT CARD>C 6.0 0.00000000 0.00000000 -1.40999871
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INPUT CARD>C 6.0 0.00000000 1.19326807 -0.69888375
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INPUT CARD>C 6.0 0.00000000 -1.19326807 -0.69888375
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INPUT CARD>C 6.0 0.00000000 1.13984027 0.69147391
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INPUT CARD>C 6.0 0.00000000 -1.13984027 0.69147391
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INPUT CARD>N 7.0 0.00000000 0.00000000 1.39056622
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INPUT CARD>H 1.0 0.00000000 0.00000000 -2.49052765
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INPUT CARD>H 1.0 0.00000000 2.14723447 -1.20454196
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INPUT CARD>H 1.0 0.00000000 -2.14723447 -1.20454196
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INPUT CARD>H 1.0 0.00000000 2.05352021 1.27183287
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INPUT CARD>H 1.0 0.00000000 -2.05352021 1.27183287
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INPUT CARD> $END
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400000000 WORDS OF MEMORY AVAILABLE
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BASIS OPTIONS
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-------------
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GBASIS=CCD IGAUSS= 0 POLAR=NONE
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NDFUNC= 0 NFFUNC= 0 DIFFSP= F
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NPFUNC= 0 DIFFS= F BASNAM=
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RUN TITLE
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---------
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title
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THE POINT GROUP OF THE MOLECULE IS C1
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THE ORDER OF THE PRINCIPAL AXIS IS 0
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ATOM ATOMIC COORDINATES (BOHR)
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CHARGE X Y Z
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C 6.0 0.0000000000 0.0000000000 -2.6645112049
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C 6.0 0.0000000000 2.2549496822 -1.3206987848
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C 6.0 0.0000000000 -2.2549496822 -1.3206987848
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C 6.0 0.0000000000 2.1539857801 1.3066962176
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C 6.0 0.0000000000 -2.1539857801 1.3066962176
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N 7.0 0.0000000000 0.0000000000 2.6277891236
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H 1.0 0.0000000000 0.0000000000 -4.7064148233
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H 1.0 0.0000000000 4.0576847797 -2.2762542451
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H 1.0 0.0000000000 -4.0576847797 -2.2762542451
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H 1.0 0.0000000000 3.8805905071 2.4034156265
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H 1.0 0.0000000000 -3.8805905071 2.4034156265
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INTERNUCLEAR DISTANCES (ANGS.)
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------------------------------
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1 C 2 C 3 C 4 C 5 C
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1 C 0.0000000 1.3890908 * 1.3890908 * 2.3906951 * 2.3906951 *
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2 C 1.3890908 * 0.0000000 2.3865361 * 1.3913838 * 2.7159692 *
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3 C 1.3890908 * 2.3865361 * 0.0000000 2.7159692 * 1.3913838 *
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4 C 2.3906951 * 1.3913838 * 2.7159692 * 0.0000000 2.2796805 *
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5 C 2.3906951 * 2.7159692 * 1.3913838 * 2.2796805 * 0.0000000
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6 N 2.8005649 * 2.4061774 * 2.4061774 * 1.3371484 * 1.3371484 *
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7 H 1.0805289 * 2.1526441 * 2.1526441 * 3.3799955 3.3799955
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8 H 2.1570416 * 1.0796954 * 3.3785570 2.1470257 * 3.7946985
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9 H 2.1570416 * 3.3785570 1.0796954 * 3.7946985 2.1470257 *
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10 H 3.3777457 2.1502925 * 3.7980729 1.0824175 * 3.2456691
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11 H 3.3777457 3.7980729 2.1502925 * 3.2456691 1.0824175 *
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6 N 7 H 8 H 9 H 10 H
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1 C 2.8005649 * 1.0805289 * 2.1570416 * 2.1570416 * 3.3777457
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2 C 2.4061774 * 2.1526441 * 1.0796954 * 3.3785570 2.1502925 *
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3 C 2.4061774 * 2.1526441 * 3.3785570 1.0796954 * 3.7980729
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4 C 1.3371484 * 3.3799955 2.1470257 * 3.7946985 1.0824175 *
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5 C 1.3371484 * 3.3799955 3.7946985 2.1470257 * 3.2456691
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6 N 0.0000000 3.8810939 3.3682640 3.3682640 2.0569499 *
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7 H 3.8810939 0.0000000 2.5028734 * 2.5028734 * 4.2862923
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8 H 3.3682640 2.5028734 * 0.0000000 4.2944689 2.4781474 *
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9 H 3.3682640 2.5028734 * 4.2944689 0.0000000 4.8763482
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10 H 2.0569499 * 4.2862923 2.4781474 * 4.8763482 0.0000000
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11 H 2.0569499 * 4.2862923 4.8763482 2.4781474 * 4.1070404
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11 H
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1 C 3.3777457
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2 C 3.7980729
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3 C 2.1502925 *
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4 C 3.2456691
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5 C 1.0824175 *
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6 N 2.0569499 *
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7 H 4.2862923
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8 H 4.8763482
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9 H 2.4781474 *
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10 H 4.1070404
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11 H 0.0000000
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* ... LESS THAN 3.000
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ATOMIC BASIS SET
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----------------
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THE CONTRACTED PRIMITIVE FUNCTIONS HAVE BEEN UNNORMALIZED
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THE CONTRACTED BASIS FUNCTIONS ARE NOW NORMALIZED TO UNITY
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SHELL TYPE PRIMITIVE EXPONENT CONTRACTION COEFFICIENT(S)
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C
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1 S 1 6665.0000000 0.000691583963
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1 S 2 1000.0000000 0.005325796153
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1 S 3 228.0000000 0.027060721042
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1 S 4 64.7100000 0.101656846141
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1 S 5 21.0600000 0.274574823617
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1 S 6 7.4950000 0.448294318924
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1 S 7 2.7970000 0.284902610715
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1 S 8 0.5215000 0.015194859206
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2 S 9 6665.0000000 -0.000293269653
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2 S 10 1000.0000000 -0.002318035474
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2 S 11 228.0000000 -0.011499786039
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2 S 12 64.7100000 -0.046826727010
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2 S 13 21.0600000 -0.128466168750
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2 S 14 7.4950000 -0.301266272463
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2 S 15 2.7970000 -0.255630702330
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2 S 16 0.5215000 1.093793361012
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3 S 17 0.1596000 1.000000000000
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4 P 18 9.4390000 0.056979251590
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4 P 19 2.0020000 0.313207211501
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4 P 20 0.5456000 0.760376741738
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5 P 21 0.1517000 1.000000000000
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6 D 22 0.5500000 1.000000000000
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C
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7 S 23 6665.0000000 0.000691583963
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7 S 24 1000.0000000 0.005325796153
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7 S 25 228.0000000 0.027060721042
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7 S 26 64.7100000 0.101656846141
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7 S 27 21.0600000 0.274574823617
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7 S 28 7.4950000 0.448294318924
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7 S 29 2.7970000 0.284902610715
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7 S 30 0.5215000 0.015194859206
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8 S 31 6665.0000000 -0.000293269653
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8 S 32 1000.0000000 -0.002318035474
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8 S 33 228.0000000 -0.011499786039
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8 S 34 64.7100000 -0.046826727010
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8 S 35 21.0600000 -0.128466168750
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8 S 36 7.4950000 -0.301266272463
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8 S 37 2.7970000 -0.255630702330
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8 S 38 0.5215000 1.093793361012
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9 S 39 0.1596000 1.000000000000
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10 P 40 9.4390000 0.056979251590
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10 P 41 2.0020000 0.313207211501
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10 P 42 0.5456000 0.760376741738
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11 P 43 0.1517000 1.000000000000
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12 D 44 0.5500000 1.000000000000
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C
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13 S 45 6665.0000000 0.000691583963
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13 S 46 1000.0000000 0.005325796153
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13 S 47 228.0000000 0.027060721042
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|
13 S 48 64.7100000 0.101656846141
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|
13 S 49 21.0600000 0.274574823617
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13 S 50 7.4950000 0.448294318924
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13 S 51 2.7970000 0.284902610715
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|
13 S 52 0.5215000 0.015194859206
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|
14 S 53 6665.0000000 -0.000293269653
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|
14 S 54 1000.0000000 -0.002318035474
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|
14 S 55 228.0000000 -0.011499786039
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|
14 S 56 64.7100000 -0.046826727010
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|
14 S 57 21.0600000 -0.128466168750
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|
14 S 58 7.4950000 -0.301266272463
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|
14 S 59 2.7970000 -0.255630702330
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|
14 S 60 0.5215000 1.093793361012
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15 S 61 0.1596000 1.000000000000
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16 P 62 9.4390000 0.056979251590
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16 P 63 2.0020000 0.313207211501
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|
16 P 64 0.5456000 0.760376741738
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17 P 65 0.1517000 1.000000000000
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|
18 D 66 0.5500000 1.000000000000
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|
C
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|
|
19 S 67 6665.0000000 0.000691583963
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|
19 S 68 1000.0000000 0.005325796153
|
|
19 S 69 228.0000000 0.027060721042
|
|
19 S 70 64.7100000 0.101656846141
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|
19 S 71 21.0600000 0.274574823617
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|
19 S 72 7.4950000 0.448294318924
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|
19 S 73 2.7970000 0.284902610715
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|
19 S 74 0.5215000 0.015194859206
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20 S 75 6665.0000000 -0.000293269653
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|
20 S 76 1000.0000000 -0.002318035474
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|
20 S 77 228.0000000 -0.011499786039
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|
20 S 78 64.7100000 -0.046826727010
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|
20 S 79 21.0600000 -0.128466168750
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|
20 S 80 7.4950000 -0.301266272463
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20 S 81 2.7970000 -0.255630702330
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20 S 82 0.5215000 1.093793361012
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21 S 83 0.1596000 1.000000000000
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22 P 84 9.4390000 0.056979251590
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22 P 85 2.0020000 0.313207211501
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22 P 86 0.5456000 0.760376741738
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23 P 87 0.1517000 1.000000000000
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24 D 88 0.5500000 1.000000000000
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C
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25 S 89 6665.0000000 0.000691583963
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25 S 90 1000.0000000 0.005325796153
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25 S 91 228.0000000 0.027060721042
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25 S 92 64.7100000 0.101656846141
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25 S 93 21.0600000 0.274574823617
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25 S 94 7.4950000 0.448294318924
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25 S 95 2.7970000 0.284902610715
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25 S 96 0.5215000 0.015194859206
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26 S 97 6665.0000000 -0.000293269653
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26 S 98 1000.0000000 -0.002318035474
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26 S 99 228.0000000 -0.011499786039
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26 S 100 64.7100000 -0.046826727010
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26 S 101 21.0600000 -0.128466168750
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26 S 102 7.4950000 -0.301266272463
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26 S 103 2.7970000 -0.255630702330
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26 S 104 0.5215000 1.093793361012
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27 S 105 0.1596000 1.000000000000
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28 P 106 9.4390000 0.056979251590
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28 P 107 2.0020000 0.313207211501
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28 P 108 0.5456000 0.760376741738
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29 P 109 0.1517000 1.000000000000
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30 D 110 0.5500000 1.000000000000
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N
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31 S 111 9046.0000000 0.000699617413
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31 S 112 1357.0000000 0.005386054630
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31 S 113 309.3000000 0.027391021189
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31 S 114 87.7300000 0.103150591982
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31 S 115 28.5600000 0.278570663317
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31 S 116 10.2100000 0.448294849454
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31 S 117 3.8380000 0.278085928395
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31 S 118 0.7466000 0.015431561233
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32 S 119 9046.0000000 -0.000304990096
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32 S 120 1357.0000000 -0.002408026379
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32 S 121 309.3000000 -0.011944448725
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32 S 122 87.7300000 -0.048925992909
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32 S 123 28.5600000 -0.134472724725
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32 S 124 10.2100000 -0.315112577700
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32 S 125 3.8380000 -0.242857832550
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32 S 126 0.7466000 1.094382206854
|
|
|
|
33 S 127 0.2248000 1.000000000000
|
|
|
|
34 P 128 13.5500000 0.058905676772
|
|
34 P 129 2.9170000 0.320461106714
|
|
34 P 130 0.7973000 0.753042061792
|
|
|
|
35 P 131 0.2185000 1.000000000000
|
|
|
|
36 D 132 0.8170000 1.000000000000
|
|
|
|
H
|
|
|
|
37 S 133 13.0100000 0.033498726390
|
|
37 S 134 1.9620000 0.234800801174
|
|
37 S 135 0.4446000 0.813682957883
|
|
|
|
38 S 136 0.1220000 1.000000000000
|
|
|
|
39 P 137 0.7270000 1.000000000000
|
|
|
|
H
|
|
|
|
40 S 138 13.0100000 0.033498726390
|
|
40 S 139 1.9620000 0.234800801174
|
|
40 S 140 0.4446000 0.813682957883
|
|
|
|
41 S 141 0.1220000 1.000000000000
|
|
|
|
42 P 142 0.7270000 1.000000000000
|
|
|
|
H
|
|
|
|
43 S 143 13.0100000 0.033498726390
|
|
43 S 144 1.9620000 0.234800801174
|
|
43 S 145 0.4446000 0.813682957883
|
|
|
|
44 S 146 0.1220000 1.000000000000
|
|
|
|
45 P 147 0.7270000 1.000000000000
|
|
|
|
H
|
|
|
|
46 S 148 13.0100000 0.033498726390
|
|
46 S 149 1.9620000 0.234800801174
|
|
46 S 150 0.4446000 0.813682957883
|
|
|
|
47 S 151 0.1220000 1.000000000000
|
|
|
|
48 P 152 0.7270000 1.000000000000
|
|
|
|
H
|
|
|
|
49 S 153 13.0100000 0.033498726390
|
|
49 S 154 1.9620000 0.234800801174
|
|
49 S 155 0.4446000 0.813682957883
|
|
|
|
50 S 156 0.1220000 1.000000000000
|
|
|
|
51 P 157 0.7270000 1.000000000000
|
|
|
|
TOTAL NUMBER OF BASIS SET SHELLS = 51
|
|
NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 115
|
|
NOTE: THIS RUN WILL RESTRICT THE MO VARIATION SPACE TO SPHERICAL HARMONICS.
|
|
THE NUMBER OF ORBITALS KEPT IN THE VARIATIONAL SPACE WILL BE PRINTED LATER.
|
|
NUMBER OF ELECTRONS = 42
|
|
CHARGE OF MOLECULE = 0
|
|
SPIN MULTIPLICITY = 1
|
|
NUMBER OF OCCUPIED ORBITALS (ALPHA) = 21
|
|
NUMBER OF OCCUPIED ORBITALS (BETA ) = 21
|
|
TOTAL NUMBER OF ATOMS = 11
|
|
THE NUCLEAR REPULSION ENERGY IS 206.5219926221
|
|
|
|
$CONTRL OPTIONS
|
|
---------------
|
|
SCFTYP=RHF RUNTYP=ENERGY EXETYP=RUN
|
|
MPLEVL= 0 CITYP =NONE CCTYP =CR-CCL VBTYP =NONE
|
|
DFTTYP=NONE TDDFT =NONE
|
|
MULT = 1 ICHARG= 0 NZVAR = 0 COORD =UNIQUE
|
|
PP =NONE RELWFN=NONE LOCAL =NONE NUMGRD= F
|
|
ISPHER= 1 NOSYM = 0 MAXIT = 200 UNITS =ANGS
|
|
PLTORB= F MOLPLT= F AIMPAC= F FRIEND=
|
|
NPRINT= 7 IREST = 0 GEOM =INPUT
|
|
NORMF = 0 NORMP = 0 ITOL = 20 ICUT = 9
|
|
INTTYP=BEST GRDTYP=BEST QMTTOL= 1.0E-06
|
|
|
|
$SYSTEM OPTIONS
|
|
---------------
|
|
REPLICATED MEMORY= 400000000 WORDS (ON EVERY NODE).
|
|
DISTRIBUTED MEMDDI= 0 MILLION WORDS IN AGGREGATE,
|
|
MEMDDI DISTRIBUTED OVER 1 PROCESSORS IS 0 WORDS/PROCESSOR.
|
|
TOTAL MEMORY REQUESTED ON EACH PROCESSOR= 400000000 WORDS.
|
|
TIMLIM= 525600.00 MINUTES, OR 365.0 DAYS.
|
|
PARALL= F BALTYP= DLB KDIAG= 0 COREFL= F
|
|
MXSEQ2= 300 MXSEQ3= 150 mem10= 0
|
|
|
|
----------------
|
|
PROPERTIES INPUT
|
|
----------------
|
|
|
|
MOMENTS FIELD POTENTIAL DENSITY
|
|
IEMOM = 1 IEFLD = 0 IEPOT = 0 IEDEN = 0
|
|
WHERE =COMASS WHERE =NUCLEI WHERE =NUCLEI WHERE =NUCLEI
|
|
OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH
|
|
IEMINT= 0 IEFINT= 0 IEDINT= 0
|
|
MORB = 0
|
|
EXTRAPOLATION IN EFFECT
|
|
DAMPING IN EFFECT
|
|
LEVEL SHIFTING IN EFFECT
|
|
SOSCF IN EFFECT
|
|
ORBITAL PRINTING OPTION: NPREO= 1 115 2 1
|
|
|
|
-------------------------------
|
|
INTEGRAL TRANSFORMATION OPTIONS
|
|
-------------------------------
|
|
NWORD = 0
|
|
CUTOFF = 1.0E-09 MPTRAN = 0
|
|
DIRTRF = F AOINTS =DUP
|
|
|
|
----------------------
|
|
INTEGRAL INPUT OPTIONS
|
|
----------------------
|
|
NOPK = 1 NORDER= 0 SCHWRZ= T
|
|
|
|
-------------------------------------------
|
|
EQUATION OF MOTION INPUT FOR EXCITED STATES
|
|
-------------------------------------------
|
|
OPTIONS FOR STATE SELECTION:
|
|
GROUP =C1 NSTATE= 0, 0, 0, 0, 0, 0, 0, 0 IROOT = 1, 0
|
|
OPTIONS FOR THE EOM-CCSD:
|
|
MEOM = 0 MAXEOM= 50 MICEOM= 80 CVGEOM= 1.0E-07
|
|
OPTIONS FOR PROPERTIES:
|
|
CCPRP = T CCPRPE = F
|
|
OPTIONS FOR INITIAL GUESSES:
|
|
MINIT = 2 MACT = 0 NOACT = 0 NUACT = 0
|
|
NO DOUBLE EXCITATIONS WILL BE INCLUDED IN THE INITIAL GUESS
|
|
|
|
------------------------------------------
|
|
THE POINT GROUP IS C1 , NAXIS= 0, ORDER= 1
|
|
------------------------------------------
|
|
|
|
-- VARIATIONAL SPACE WILL BE RESTRICTED TO PURE SPHERICAL HARMONICS ONLY --
|
|
AFTER EXCLUDING CONTAMINANT COMBINATIONS FROM THE CARTESIAN GAUSSIAN BASIS
|
|
SET, THE NUMBER OF SPHERICAL HARMONICS KEPT IN THE VARIATION SPACE IS 109
|
|
|
|
DIMENSIONS OF THE SYMMETRY SUBSPACES ARE
|
|
A = 109
|
|
|
|
..... DONE SETTING UP THE RUN .....
|
|
STEP CPU TIME = 0.02 TOTAL CPU TIME = 0.0 ( 0.0 MIN)
|
|
TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 33.33%
|
|
|
|
********************
|
|
1 ELECTRON INTEGRALS
|
|
********************
|
|
...... END OF ONE-ELECTRON INTEGRALS ......
|
|
STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.0 ( 0.0 MIN)
|
|
TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 33.33%
|
|
|
|
-------------
|
|
GUESS OPTIONS
|
|
-------------
|
|
GUESS =HUCKEL NORB = 0 NORDER= 0
|
|
MIX = F PRTMO = F PUNMO = F
|
|
TOLZ = 1.0E-08 TOLE = 1.0E-05
|
|
SYMDEN= F PURIFY= F
|
|
|
|
INITIAL GUESS ORBITALS GENERATED BY HUCKEL ROUTINE.
|
|
HUCKEL GUESS REQUIRES 109081 WORDS.
|
|
|
|
STATISTICS FOR GENERATION OF SYMMETRY ORBITAL -Q- MATRIX
|
|
NUMBER OF CARTESIAN ATOMIC ORBITALS= 115
|
|
NUMBER OF SPHERICAL CONTAMINANTS DROPPED= 6
|
|
NUMBER OF LINEARLY DEPENDENT MOS DROPPED= 0
|
|
TOTAL NUMBER OF MOS IN VARIATION SPACE= 109
|
|
|
|
SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BOTH SET(S).
|
|
21 ORBITALS ARE OCCUPIED ( 6 CORE ORBITALS).
|
|
7=A 8=A 9=A 10=A 11=A 12=A 13=A
|
|
14=A 15=A 16=A 17=A 18=A 19=A 20=A
|
|
21=A 22=A 23=A 24=A 25=A 26=A 27=A
|
|
28=A 29=A 30=A 31=A
|
|
...... END OF INITIAL ORBITAL SELECTION ......
|
|
STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.0 ( 0.0 MIN)
|
|
TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 36.36%
|
|
|
|
----------------------
|
|
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 91722 WORDS OF MEMORY.
|
|
SCHWARZ INEQUALITY OVERHEAD: 6670 INTEGRALS, T= 0.01
|
|
II,JST,KST,LST = 1 1 1 1 NREC = 1 INTLOC = 1
|
|
II,JST,KST,LST = 2 1 1 1 NREC = 1 INTLOC = 2
|
|
II,JST,KST,LST = 3 1 1 1 NREC = 1 INTLOC = 7
|
|
II,JST,KST,LST = 4 1 1 1 NREC = 1 INTLOC = 22
|
|
II,JST,KST,LST = 5 1 1 1 NREC = 1 INTLOC = 67
|
|
II,JST,KST,LST = 6 1 1 1 NREC = 1 INTLOC = 214
|
|
II,JST,KST,LST = 7 1 1 1 NREC = 1 INTLOC = 1189
|
|
II,JST,KST,LST = 8 1 1 1 NREC = 1 INTLOC = 2365
|
|
II,JST,KST,LST = 9 1 1 1 NREC = 1 INTLOC = 3802
|
|
II,JST,KST,LST = 10 1 1 1 NREC = 1 INTLOC = 5539
|
|
II,JST,KST,LST = 11 1 1 1 NREC = 1 INTLOC =11904
|
|
II,JST,KST,LST = 12 1 1 1 NREC = 2 INTLOC = 6299
|
|
II,JST,KST,LST = 13 1 1 1 NREC = 4 INTLOC = 7026
|
|
II,JST,KST,LST = 14 1 1 1 NREC = 4 INTLOC =14851
|
|
II,JST,KST,LST = 15 1 1 1 NREC = 5 INTLOC = 8528
|
|
II,JST,KST,LST = 16 1 1 1 NREC = 6 INTLOC = 3105
|
|
II,JST,KST,LST = 17 1 1 1 NREC = 8 INTLOC = 3788
|
|
II,JST,KST,LST = 18 1 1 1 NREC = 10 INTLOC =12140
|
|
II,JST,KST,LST = 19 1 1 1 NREC = 17 INTLOC =10908
|
|
II,JST,KST,LST = 20 1 1 1 NREC = 19 INTLOC = 7716
|
|
II,JST,KST,LST = 21 1 1 1 NREC = 21 INTLOC = 6832
|
|
II,JST,KST,LST = 22 1 1 1 NREC = 23 INTLOC = 8103
|
|
II,JST,KST,LST = 23 1 1 1 NREC = 30 INTLOC = 1031
|
|
II,JST,KST,LST = 24 1 1 1 NREC = 37 INTLOC =12278
|
|
II,JST,KST,LST = 25 1 1 1 NREC = 57 INTLOC = 7053
|
|
II,JST,KST,LST = 26 1 1 1 NREC = 61 INTLOC = 8710
|
|
II,JST,KST,LST = 27 1 1 1 NREC = 65 INTLOC =14600
|
|
II,JST,KST,LST = 28 1 1 1 NREC = 70 INTLOC = 9117
|
|
II,JST,KST,LST = 29 1 1 1 NREC = 84 INTLOC =10495
|
|
II,JST,KST,LST = 30 1 1 1 NREC = 100 INTLOC =11233
|
|
II,JST,KST,LST = 31 1 1 1 NREC = 139 INTLOC = 3506
|
|
II,JST,KST,LST = 32 1 1 1 NREC = 147 INTLOC = 458
|
|
II,JST,KST,LST = 33 1 1 1 NREC = 155 INTLOC = 6215
|
|
II,JST,KST,LST = 34 1 1 1 NREC = 164 INTLOC = 3094
|
|
II,JST,KST,LST = 35 1 1 1 NREC = 190 INTLOC = 5904
|
|
II,JST,KST,LST = 36 1 1 1 NREC = 219 INTLOC =10817
|
|
II,JST,KST,LST = 37 1 1 1 NREC = 287 INTLOC =10589
|
|
II,JST,KST,LST = 38 1 1 1 NREC = 300 INTLOC = 7432
|
|
II,JST,KST,LST = 39 1 1 1 NREC = 314 INTLOC = 9201
|
|
II,JST,KST,LST = 40 1 1 1 NREC = 350 INTLOC = 6479
|
|
II,JST,KST,LST = 41 1 1 1 NREC = 366 INTLOC = 756
|
|
II,JST,KST,LST = 42 1 1 1 NREC = 382 INTLOC =13002
|
|
II,JST,KST,LST = 43 1 1 1 NREC = 427 INTLOC = 9961
|
|
II,JST,KST,LST = 44 1 1 1 NREC = 445 INTLOC = 3443
|
|
II,JST,KST,LST = 45 1 1 1 NREC = 464 INTLOC =11033
|
|
II,JST,KST,LST = 46 1 1 1 NREC = 514 INTLOC = 1080
|
|
II,JST,KST,LST = 47 1 1 1 NREC = 533 INTLOC =10475
|
|
II,JST,KST,LST = 48 1 1 1 NREC = 556 INTLOC = 1981
|
|
II,JST,KST,LST = 49 1 1 1 NREC = 611 INTLOC =10273
|
|
II,JST,KST,LST = 50 1 1 1 NREC = 633 INTLOC = 9159
|
|
II,JST,KST,LST = 51 1 1 1 NREC = 659 INTLOC = 3172
|
|
SCHWARZ INEQUALITY TEST SKIPPED 40826 INTEGRAL BLOCKS.
|
|
TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 10785141
|
|
720 INTEGRAL RECORDS WERE STORED ON DISK FILE 8.
|
|
...... END OF TWO-ELECTRON INTEGRALS .....
|
|
STEP CPU TIME = 2.88 TOTAL CPU TIME = 2.9 ( 0.0 MIN)
|
|
TOTAL WALL CLOCK TIME= 3.0 SECONDS, CPU UTILIZATION IS 97.01%
|
|
|
|
--------------------------
|
|
RHF SCF CALCULATION
|
|
--------------------------
|
|
|
|
NUCLEAR ENERGY = 206.5219926221
|
|
MAXIT = 200 NPUNCH= 2
|
|
EXTRAP=T DAMP=T SHIFT=T RSTRCT=F DIIS=F DEM=F SOSCF=T
|
|
DENSITY MATRIX CONV= 1.00E-06
|
|
SOSCF WILL OPTIMIZE 1848 ORBITAL ROTATIONS, SOGTOL= 0.250
|
|
MEMORY REQUIRED FOR RHF ITERS= 131577 WORDS.
|
|
|
|
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING
|
|
1 0 0 -246.0741094825 -246.0741094825 0.210968798 0.000000000 0.000000000 1.000000000
|
|
---------------START SECOND ORDER SCF---------------
|
|
2 1 0 -246.6649802356 -0.5908707531 0.075068038 0.065087335 0.000000000 0.000000000
|
|
3 2 0 -246.7043410714 -0.0393608358 0.050494742 0.018976157 0.000000000 0.000000000
|
|
4 3 0 -246.7146828318 -0.0103417604 0.007944806 0.004084655 0.000000000 0.000000000
|
|
5 4 0 -246.7150761357 -0.0003933039 0.003702093 0.002343844 0.000000000 0.000000000
|
|
6 5 0 -246.7151780467 -0.0001019110 0.000900994 0.000413920 0.000000000 0.000000000
|
|
7 6 0 -246.7151824787 -0.0000044320 0.000961065 0.000274353 0.000000000 0.000000000
|
|
8 7 0 -246.7151843573 -0.0000018786 0.000220824 0.000103043 0.000000000 0.000000000
|
|
9 8 0 -246.7151846645 -0.0000003072 0.000104152 0.000029106 0.000000000 0.000000000
|
|
10 9 0 -246.7151847057 -0.0000000412 0.000023526 0.000005946 0.000000000 0.000000000
|
|
11 10 0 -246.7151847071 -0.0000000014 0.000005907 0.000001854 0.000000000 0.000000000
|
|
12 11 0 -246.7151847072 -0.0000000001 0.000001777 0.000000851 0.000000000 0.000000000
|
|
13 12 0 -246.7151847072 -0.0000000000 0.000000472 0.000000242 0.000000000 0.000000000
|
|
|
|
RHF HAS CONVERGED, NOW COMPUTING EXACT TOTAL FOCK MATRIX
|
|
FOR USE DURING THE COUPLED CLUSTER CALCULATION THAT FOLLOWS.
|
|
|
|
-----------------
|
|
DENSITY CONVERGED
|
|
-----------------
|
|
TIME TO FORM FOCK OPERATORS= 1.9 SECONDS ( 0.1 SEC/ITER)
|
|
TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER)
|
|
|
|
FINAL RHF ENERGY IS -246.7151847072 AFTER 13 ITERATIONS
|
|
|
|
------------
|
|
EIGENVECTORS
|
|
------------
|
|
|
|
1 2 3 4 5
|
|
-15.5658 -11.2765 -11.2765 -11.2619 -11.2442
|
|
A A A A A
|
|
1 C 1 S -0.000215 0.000000 0.000559 1.000945 0.000000
|
|
2 C 1 S -0.000378 0.000000 -0.000316 0.004393 0.000000
|
|
3 C 1 S 0.005088 0.000000 0.006383 -0.009324 0.000000
|
|
4 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
5 C 1 Y 0.000000 -0.000025 0.000000 0.000000 0.000091
|
|
6 C 1 Z -0.000063 0.000000 0.000055 -0.000091 0.000000
|
|
7 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
8 C 1 Y 0.000000 -0.002371 0.000000 0.000000 -0.001831
|
|
9 C 1 Z 0.002388 0.000000 0.003138 -0.001561 0.000000
|
|
10 C 1 XX -0.000101 0.000000 -0.000275 -0.000643 0.000000
|
|
11 C 1 YY -0.000048 0.000000 0.000110 0.000139 0.000000
|
|
12 C 1 ZZ 0.000149 0.000000 0.000165 0.000504 0.000000
|
|
13 C 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
14 C 1 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
15 C 1 YZ 0.000000 -0.000122 0.000000 0.000000 0.000148
|
|
16 C 2 S 0.000111 -0.013162 0.012927 0.033925 -0.708566
|
|
17 C 2 S 0.000173 0.000156 0.000164 -0.000161 -0.003299
|
|
18 C 2 S -0.004080 -0.001784 -0.004098 0.001713 0.006908
|
|
19 C 2 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
20 C 2 Y 0.000031 0.000043 -0.000019 0.000052 -0.000002
|
|
21 C 2 Z -0.000092 0.000049 -0.000065 0.000019 0.000035
|
|
22 C 2 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
23 C 2 Y 0.002853 -0.000909 0.003141 -0.001324 -0.001439
|
|
24 C 2 Z -0.000885 -0.002863 -0.000532 -0.000531 0.000098
|
|
25 C 2 XX 0.000019 -0.000252 0.000385 0.000339 0.000365
|
|
26 C 2 YY 0.000009 0.000117 -0.000156 -0.000247 -0.000211
|
|
27 C 2 ZZ -0.000028 0.000135 -0.000229 -0.000092 -0.000154
|
|
28 C 2 XY 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
29 C 2 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
30 C 2 YZ 0.000232 0.000001 -0.000013 0.000000 0.000094
|
|
31 C 3 S 0.000111 0.013162 0.012927 0.033925 0.708566
|
|
32 C 3 S 0.000173 -0.000156 0.000164 -0.000161 0.003299
|
|
33 C 3 S -0.004080 0.001784 -0.004098 0.001713 -0.006908
|
|
34 C 3 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
35 C 3 Y -0.000031 0.000043 0.000019 -0.000052 -0.000002
|
|
36 C 3 Z -0.000092 -0.000049 -0.000065 0.000019 -0.000035
|
|
37 C 3 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
38 C 3 Y -0.002853 -0.000909 -0.003141 0.001324 -0.001439
|
|
39 C 3 Z -0.000885 0.002863 -0.000532 -0.000531 -0.000098
|
|
40 C 3 XX 0.000019 0.000252 0.000385 0.000339 -0.000365
|
|
41 C 3 YY 0.000009 -0.000117 -0.000156 -0.000247 0.000211
|
|
42 C 3 ZZ -0.000028 -0.000135 -0.000229 -0.000092 0.000154
|
|
43 C 3 XY 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
44 C 3 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
45 C 3 YZ -0.000232 0.000001 0.000013 -0.000000 0.000094
|
|
46 C 4 S 0.000140 -0.708517 0.708306 -0.001237 0.013563
|
|
47 C 4 S 0.000118 -0.003123 0.002793 -0.000102 0.000214
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48 C 4 S 0.004523 0.005729 -0.000633 0.000508 -0.001643
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49 C 4 X 0.000000 0.000000 0.000000 0.000000 0.000000
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50 C 4 Y 0.000015 0.000267 -0.000348 -0.000003 0.000035
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51 C 4 Z -0.000017 -0.000174 0.000227 0.000010 -0.000025
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52 C 4 X 0.000000 0.000000 0.000000 0.000000 0.000000
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53 C 4 Y -0.002853 0.000412 -0.002644 -0.000025 0.000557
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54 C 4 Z -0.000733 -0.003200 -0.000752 -0.000412 0.000669
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55 C 4 XX 0.000122 0.000457 -0.000723 -0.000106 -0.000269
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56 C 4 YY -0.000223 -0.000160 0.000451 0.000034 0.000089
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57 C 4 ZZ 0.000101 -0.000297 0.000272 0.000073 0.000180
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58 C 4 XY 0.000000 0.000000 0.000000 0.000000 0.000000
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61 C 5 S 0.000140 0.708517 0.708306 -0.001237 -0.013563
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62 C 5 S 0.000118 0.003123 0.002793 -0.000102 -0.000214
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63 C 5 S 0.004523 -0.005729 -0.000633 0.000508 0.001643
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64 C 5 X 0.000000 0.000000 0.000000 0.000000 0.000000
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65 C 5 Y -0.000015 0.000267 0.000348 0.000003 0.000035
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66 C 5 Z -0.000017 0.000174 0.000227 0.000010 0.000025
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67 C 5 X 0.000000 0.000000 0.000000 0.000000 0.000000
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68 C 5 Y 0.002853 0.000412 0.002644 0.000025 0.000557
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69 C 5 Z -0.000733 0.003200 -0.000752 -0.000412 -0.000669
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70 C 5 XX 0.000122 -0.000457 -0.000723 -0.000106 0.000269
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85 N 6 XX -0.000303 0.000000 0.000518 0.000005 0.000000
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91 H 7 S -0.000079 0.000000 -0.000065 -0.000544 0.000000
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92 H 7 S 0.000550 0.000000 0.000798 0.000860 0.000000
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94 H 7 Y 0.000000 0.000053 0.000000 0.000000 0.000032
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96 H 8 S -0.000086 -0.000042 -0.000053 0.000153 0.000360
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97 H 8 S -0.000784 -0.000205 -0.000713 0.000357 -0.000507
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98 H 8 X 0.000000 0.000000 0.000000 0.000000 0.000000
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99 H 8 Y -0.000119 0.000121 -0.000158 -0.000119 -0.000339
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100 H 8 Z -0.000018 0.000015 0.000091 0.000075 0.000197
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101 H 9 S -0.000086 0.000042 -0.000053 0.000153 -0.000360
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102 H 9 S -0.000784 0.000205 -0.000713 0.000357 0.000507
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103 H 9 X 0.000000 0.000000 0.000000 0.000000 0.000000
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104 H 9 Y 0.000119 0.000121 0.000158 0.000119 -0.000339
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105 H 9 Z -0.000018 -0.000015 0.000091 0.000075 -0.000197
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106 H 10 S -0.000127 0.000348 -0.000139 -0.000053 -0.000123
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107 H 10 S 0.000630 -0.000276 0.001539 0.000143 -0.000233
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108 H 10 X 0.000000 0.000000 0.000000 0.000000 0.000000
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109 H 10 Y 0.000233 -0.000357 0.000394 0.000027 0.000083
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110 H 10 Z -0.000051 -0.000016 0.000178 0.000006 0.000070
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111 H 11 S -0.000127 -0.000348 -0.000139 -0.000053 0.000123
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112 H 11 S 0.000630 0.000276 0.001539 0.000143 0.000233
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113 H 11 X 0.000000 0.000000 0.000000 0.000000 0.000000
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114 H 11 Y -0.000233 -0.000357 -0.000394 -0.000027 0.000083
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115 H 11 Z -0.000051 0.000016 0.000178 0.000006 -0.000070
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6 7 8 9 10
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-11.2442 -1.2570 -1.0894 -1.0331 -0.8574
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A A A A A
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1 C 1 S -0.048909 -0.002438 -0.019845 0.000000 -0.012100
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2 C 1 S -0.000730 0.079997 0.279550 0.000000 0.226226
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3 C 1 S 0.004894 -0.012706 0.165251 0.000000 0.188394
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4 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
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5 C 1 Y 0.000000 0.000000 0.000000 -0.113032 0.000000
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6 C 1 Z -0.000053 0.036787 0.068215 0.000000 -0.062783
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7 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
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8 C 1 Y 0.000000 0.000000 0.000000 -0.036150 0.000000
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9 C 1 Z 0.002346 -0.022483 0.024240 0.000000 0.015961
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10 C 1 XX 0.000529 -0.003315 -0.012757 0.000000 -0.005268
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11 C 1 YY -0.000209 0.003189 0.014437 0.000000 0.006804
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12 C 1 ZZ -0.000320 0.000126 -0.001679 0.000000 -0.001536
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14 C 1 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
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15 C 1 YZ 0.000000 0.000000 0.000000 -0.018891 0.000000
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16 C 2 S 0.707749 -0.007118 -0.015038 0.015437 0.005656
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17 C 2 S 0.003299 0.091719 0.198723 -0.206100 -0.088608
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18 C 2 S -0.008350 0.083326 0.127186 -0.115146 -0.096333
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19 C 2 X 0.000000 0.000000 0.000000 0.000000 0.000000
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20 C 2 Y 0.000010 -0.031043 -0.075980 -0.002278 -0.108964
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21 C 2 Z -0.000045 0.036352 -0.032227 -0.065429 -0.162042
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22 C 2 X 0.000000 0.000000 0.000000 0.000000 0.000000
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23 C 2 Y 0.001740 -0.032314 -0.023120 0.008294 -0.017815
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24 C 2 Z -0.001265 0.015296 -0.006419 -0.019360 -0.061919
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25 C 2 XX -0.000485 -0.006076 -0.009114 0.007940 0.001915
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26 C 2 YY 0.000381 -0.001757 0.010286 0.007001 0.011613
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27 C 2 ZZ 0.000104 0.007833 -0.001172 -0.014941 -0.013528
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28 C 2 XY 0.000000 0.000000 0.000000 0.000000 0.000000
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29 C 2 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
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30 C 2 YZ -0.000101 -0.001524 0.013641 -0.001608 0.007050
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31 C 3 S 0.707749 -0.007118 -0.015038 -0.015437 0.005656
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32 C 3 S 0.003299 0.091719 0.198723 0.206100 -0.088608
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33 C 3 S -0.008350 0.083326 0.127186 0.115146 -0.096333
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34 C 3 X 0.000000 0.000000 0.000000 0.000000 0.000000
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35 C 3 Y -0.000010 0.031043 0.075980 -0.002278 0.108964
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36 C 3 Z -0.000045 0.036352 -0.032227 0.065429 -0.162042
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37 C 3 X 0.000000 0.000000 0.000000 0.000000 0.000000
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38 C 3 Y -0.001740 0.032314 0.023120 0.008294 0.017815
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39 C 3 Z -0.001265 0.015296 -0.006419 0.019360 -0.061919
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40 C 3 XX -0.000485 -0.006076 -0.009114 -0.007940 0.001915
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41 C 3 YY 0.000381 -0.001757 0.010286 -0.007001 0.011613
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42 C 3 ZZ 0.000104 0.007833 -0.001172 0.014941 -0.013528
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43 C 3 XY 0.000000 0.000000 0.000000 0.000000 0.000000
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44 C 3 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
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45 C 3 YZ 0.000101 0.001524 -0.013641 -0.001608 -0.007050
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46 C 4 S -0.013142 -0.012200 0.001823 0.013591 0.005575
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47 C 4 S -0.000309 0.189574 -0.006320 -0.227122 -0.142186
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48 C 4 S 0.003286 0.053873 -0.007463 -0.142938 -0.085505
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49 C 4 X 0.000000 0.000000 0.000000 0.000000 0.000000
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50 C 4 Y -0.000036 -0.102294 0.055018 -0.000626 -0.120938
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51 C 4 Z 0.000069 0.020989 -0.103892 0.053023 0.126469
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52 C 4 X 0.000000 0.000000 0.000000 0.000000 0.000000
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53 C 4 Y -0.000870 0.006125 0.019181 0.010081 -0.030987
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54 C 4 Z -0.001540 0.003531 -0.013152 0.040580 0.024509
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55 C 4 XX 0.000165 -0.011067 0.001180 0.009510 0.001997
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56 C 4 YY -0.000020 0.013843 -0.014600 0.005124 0.010850
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57 C 4 ZZ -0.000144 -0.002776 0.013420 -0.014634 -0.012846
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58 C 4 XY 0.000000 0.000000 0.000000 0.000000 0.000000
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59 C 4 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
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60 C 4 YZ -0.000042 -0.015610 0.012952 0.005961 -0.006013
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61 C 5 S -0.013142 -0.012200 0.001823 -0.013591 0.005575
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62 C 5 S -0.000309 0.189574 -0.006320 0.227122 -0.142186
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63 C 5 S 0.003286 0.053873 -0.007463 0.142938 -0.085505
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64 C 5 X 0.000000 0.000000 0.000000 0.000000 0.000000
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65 C 5 Y 0.000036 0.102294 -0.055018 -0.000626 0.120938
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66 C 5 Z 0.000069 0.020989 -0.103892 -0.053023 0.126469
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67 C 5 X 0.000000 0.000000 0.000000 0.000000 0.000000
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68 C 5 Y 0.000870 -0.006125 -0.019181 0.010081 0.030987
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69 C 5 Z -0.001540 0.003531 -0.013152 -0.040580 0.024509
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70 C 5 XX 0.000165 -0.011067 0.001180 -0.009510 0.001997
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71 C 5 YY -0.000020 0.013843 -0.014600 -0.005124 0.010850
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72 C 5 ZZ -0.000144 -0.002776 0.013420 0.014634 -0.012846
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73 C 5 XY 0.000000 0.000000 0.000000 0.000000 0.000000
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74 C 5 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
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75 C 5 YZ 0.000042 0.015610 -0.012952 0.005961 0.006013
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76 N 6 S 0.000098 -0.015796 0.005685 0.000000 -0.000801
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77 N 6 S 0.000158 0.314309 -0.181892 0.000000 0.154514
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78 N 6 S -0.001316 0.306399 -0.160519 0.000000 0.155879
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79 N 6 X 0.000000 0.000000 0.000000 0.000000 0.000000
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80 N 6 Y 0.000000 0.000000 0.000000 -0.137791 0.000000
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81 N 6 Z -0.000019 -0.105509 0.022819 0.000000 0.008754
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82 N 6 X 0.000000 0.000000 0.000000 0.000000 0.000000
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83 N 6 Y 0.000000 0.000000 0.000000 -0.063289 0.000000
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84 N 6 Z 0.000666 -0.047750 0.004971 0.000000 0.013995
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85 N 6 XX -0.000063 -0.013156 0.004387 0.000000 -0.000476
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86 N 6 YY 0.000013 0.009660 -0.006437 0.000000 0.003047
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87 N 6 ZZ 0.000049 0.003496 0.002050 0.000000 -0.002571
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88 N 6 XY 0.000000 0.000000 0.000000 0.000000 0.000000
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89 N 6 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
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90 N 6 YZ 0.000000 0.000000 0.000000 0.018365 0.000000
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91 H 7 S 0.000276 0.014636 0.096545 0.000000 0.171175
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92 H 7 S 0.000623 -0.008151 0.008327 0.000000 0.035272
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93 H 7 X 0.000000 0.000000 0.000000 0.000000 0.000000
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94 H 7 Y 0.000000 0.000000 0.000000 -0.003070 0.000000
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95 H 7 Z 0.000225 0.003580 0.015396 0.000000 0.019957
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96 H 8 S -0.000444 0.019708 0.066926 -0.087352 -0.064551
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97 H 8 S 0.000393 0.008074 0.004640 -0.009819 -0.014633
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98 H 8 X 0.000000 0.000000 0.000000 0.000000 0.000000
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99 H 8 Y 0.000361 -0.002164 -0.010809 0.010684 0.005231
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100 H 8 Z -0.000196 0.002424 0.003095 -0.007691 -0.006582
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101 H 9 S -0.000444 0.019708 0.066926 0.087352 -0.064551
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102 H 9 S 0.000393 0.008074 0.004640 0.009819 -0.014633
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103 H 9 X 0.000000 0.000000 0.000000 0.000000 0.000000
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104 H 9 Y -0.000361 0.002164 0.010809 0.010684 -0.005231
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105 H 9 Z -0.000196 0.002424 0.003095 0.007691 -0.006582
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106 H 10 S 0.000082 0.042502 -0.009050 -0.094585 -0.099622
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107 H 10 S 0.000422 -0.003702 -0.004957 -0.016537 -0.011769
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108 H 10 X 0.000000 0.000000 0.000000 0.000000 0.000000
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109 H 10 Y -0.000070 -0.009049 0.003013 0.010614 0.007949
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110 H 10 Z -0.000020 -0.002465 -0.002201 0.008468 0.009587
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111 H 11 S 0.000082 0.042502 -0.009050 0.094585 -0.099622
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112 H 11 S 0.000422 -0.003702 -0.004957 0.016537 -0.011769
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113 H 11 X 0.000000 0.000000 0.000000 0.000000 0.000000
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114 H 11 Y 0.000070 0.009049 -0.003013 0.010614 -0.007949
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115 H 11 Z -0.000020 -0.002465 -0.002201 -0.008468 0.009587
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|
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11 12 13 14 15
|
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-0.8545 -0.7194 -0.6577 -0.6518 -0.5958
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A A A A A
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1 C 1 S 0.000000 0.005397 0.000000 0.004349 0.000000
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2 C 1 S 0.000000 -0.040460 0.000000 -0.113474 0.000000
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3 C 1 S 0.000000 -0.075677 0.000000 -0.129834 0.000000
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4 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
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5 C 1 Y -0.195353 0.000000 0.269599 0.000000 -0.087330
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6 C 1 Z 0.000000 0.229725 0.000000 0.002734 0.000000
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7 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
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8 C 1 Y -0.069316 0.000000 0.080764 0.000000 0.001549
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9 C 1 Z 0.000000 0.061522 0.000000 -0.020177 0.000000
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10 C 1 XX 0.000000 -0.001088 0.000000 -0.000494 0.000000
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11 C 1 YY 0.000000 -0.001612 0.000000 0.020730 0.000000
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12 C 1 ZZ 0.000000 0.002700 0.000000 -0.020236 0.000000
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13 C 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000
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14 C 1 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
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15 C 1 YZ -0.016423 0.000000 0.009723 0.000000 -0.020760
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16 C 2 S 0.011002 0.001627 -0.000735 -0.006522 -0.000694
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17 C 2 S -0.178964 0.015015 0.016741 0.101878 -0.038458
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18 C 2 S -0.162681 0.021289 0.006675 0.121476 -0.053423
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19 C 2 X 0.000000 0.000000 0.000000 0.000000 0.000000
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20 C 2 Y 0.000701 -0.147931 -0.105993 0.192356 0.202014
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21 C 2 Z 0.088436 0.092325 -0.243978 -0.097150 -0.163902
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22 C 2 X 0.000000 0.000000 0.000000 0.000000 0.000000
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23 C 2 Y 0.015320 -0.061548 -0.042774 0.053683 0.088484
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24 C 2 Z -0.003389 0.042101 -0.094835 -0.034134 -0.049048
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25 C 2 XX 0.004156 -0.001695 0.000277 0.001885 0.000465
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26 C 2 YY -0.004619 0.004451 0.009070 0.006828 0.010764
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27 C 2 ZZ 0.000463 -0.002756 -0.009348 -0.008714 -0.011229
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28 C 2 XY 0.000000 0.000000 0.000000 0.000000 0.000000
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29 C 2 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
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30 C 2 YZ -0.006706 -0.005799 0.003926 -0.020652 -0.000363
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31 C 3 S -0.011002 0.001627 0.000735 -0.006522 0.000694
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32 C 3 S 0.178964 0.015015 -0.016741 0.101878 0.038458
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33 C 3 S 0.162681 0.021289 -0.006675 0.121476 0.053423
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34 C 3 X 0.000000 0.000000 0.000000 0.000000 0.000000
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35 C 3 Y 0.000701 0.147931 -0.105993 -0.192356 0.202014
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36 C 3 Z -0.088436 0.092325 0.243978 -0.097150 0.163902
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37 C 3 X 0.000000 0.000000 0.000000 0.000000 0.000000
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38 C 3 Y 0.015320 0.061548 -0.042774 -0.053683 0.088484
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39 C 3 Z 0.003389 0.042101 0.094835 -0.034134 0.049048
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40 C 3 XX -0.004156 -0.001695 -0.000277 0.001885 -0.000465
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41 C 3 YY 0.004619 0.004451 -0.009070 0.006828 -0.010764
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42 C 3 ZZ -0.000463 -0.002756 0.009348 -0.008714 0.011229
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43 C 3 XY 0.000000 0.000000 0.000000 0.000000 0.000000
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44 C 3 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
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45 C 3 YZ -0.006706 0.005799 0.003926 0.020652 -0.000363
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46 C 4 S -0.006444 0.004141 0.001599 0.002133 -0.002574
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47 C 4 S 0.163444 -0.035984 -0.025499 -0.108029 -0.042549
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48 C 4 S 0.141900 -0.069702 -0.019549 -0.095430 -0.044775
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49 C 4 X 0.000000 0.000000 0.000000 0.000000 0.000000
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50 C 4 Y -0.035022 -0.159652 -0.172298 -0.127633 0.189548
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51 C 4 Z 0.144754 -0.135172 0.219860 -0.031251 0.178531
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52 C 4 X 0.000000 0.000000 0.000000 0.000000 0.000000
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53 C 4 Y -0.022438 -0.046146 -0.046355 -0.045385 0.084400
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54 C 4 Z -0.000955 -0.030173 0.049791 -0.010402 0.057898
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55 C 4 XX -0.005010 -0.003605 -0.002324 -0.002668 0.001453
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56 C 4 YY 0.008980 0.003494 0.007370 0.001682 0.010946
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57 C 4 ZZ -0.003970 0.000111 -0.005045 0.000986 -0.012399
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58 C 4 XY 0.000000 0.000000 0.000000 0.000000 0.000000
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59 C 4 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
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60 C 4 YZ -0.010636 0.004265 -0.012305 -0.024765 0.004072
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61 C 5 S 0.006444 0.004141 -0.001599 0.002133 0.002574
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62 C 5 S -0.163444 -0.035984 0.025499 -0.108029 0.042549
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63 C 5 S -0.141900 -0.069702 0.019549 -0.095430 0.044775
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64 C 5 X 0.000000 0.000000 0.000000 0.000000 0.000000
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65 C 5 Y -0.035022 0.159652 -0.172298 0.127633 0.189548
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66 C 5 Z -0.144754 -0.135172 -0.219860 -0.031251 -0.178531
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67 C 5 X 0.000000 0.000000 0.000000 0.000000 0.000000
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68 C 5 Y -0.022438 0.046146 -0.046355 0.045385 0.084400
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69 C 5 Z 0.000955 -0.030173 -0.049791 -0.010402 -0.057898
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70 C 5 XX 0.005010 -0.003605 0.002324 -0.002668 -0.001453
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71 C 5 YY -0.008980 0.003494 -0.007370 0.001682 -0.010946
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72 C 5 ZZ 0.003970 0.000111 0.005045 0.000986 0.012399
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76 N 6 S 0.000000 -0.000392 0.000000 -0.001140 0.000000
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77 N 6 S 0.000000 -0.037948 0.000000 0.103200 0.000000
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78 N 6 S 0.000000 -0.056703 0.000000 0.125712 0.000000
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79 N 6 X 0.000000 0.000000 0.000000 0.000000 0.000000
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80 N 6 Y 0.247004 0.000000 0.285374 0.000000 -0.074831
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81 N 6 Z 0.000000 -0.140020 0.000000 -0.007125 0.000000
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82 N 6 X 0.000000 0.000000 0.000000 0.000000 0.000000
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83 N 6 Y 0.107698 0.000000 0.135440 0.000000 -0.021020
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84 N 6 Z 0.000000 -0.080160 0.000000 0.009775 0.000000
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85 N 6 XX 0.000000 -0.003465 0.000000 0.002623 0.000000
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86 N 6 YY 0.000000 -0.011268 0.000000 -0.008553 0.000000
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90 N 6 YZ -0.019962 0.000000 -0.018178 0.000000 0.015555
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91 H 7 S 0.000000 -0.200339 0.000000 -0.084299 0.000000
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92 H 7 S 0.000000 -0.052123 0.000000 -0.037751 0.000000
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93 H 7 X 0.000000 0.000000 0.000000 0.000000 0.000000
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94 H 7 Y -0.003601 0.000000 0.005099 0.000000 -0.005188
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95 H 7 Z 0.000000 -0.017357 0.000000 -0.005838 0.000000
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96 H 8 S -0.130312 -0.119095 0.028933 0.249248 0.197353
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97 H 8 S -0.027984 -0.022439 0.009177 0.084340 0.070479
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98 H 8 X 0.000000 0.000000 0.000000 0.000000 0.000000
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99 H 8 Y 0.014665 0.009043 -0.004118 -0.016345 -0.012672
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100 H 8 Z -0.005475 -0.004959 -0.002939 0.009590 0.003658
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101 H 9 S 0.130312 -0.119095 -0.028933 0.249248 -0.197353
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102 H 9 S 0.027984 -0.022439 -0.009177 0.084340 -0.070479
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103 H 9 X 0.000000 0.000000 0.000000 0.000000 0.000000
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104 H 9 Y 0.014665 -0.009043 -0.004118 0.016345 -0.012672
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105 H 9 Z 0.005475 -0.004959 0.002939 0.009590 -0.003658
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106 H 10 S 0.120627 -0.174212 -0.041775 -0.172606 0.190110
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107 H 10 S 0.029936 -0.043661 -0.008611 -0.050949 0.062468
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108 H 10 X 0.000000 0.000000 0.000000 0.000000 0.000000
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109 H 10 Y -0.012398 0.013472 0.000923 0.009544 -0.011708
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110 H 10 Z -0.005515 0.008850 0.006097 0.009463 -0.005146
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111 H 11 S -0.120627 -0.174212 0.041775 -0.172606 -0.190110
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112 H 11 S -0.029936 -0.043661 0.008611 -0.050949 -0.062468
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113 H 11 X 0.000000 0.000000 0.000000 0.000000 0.000000
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114 H 11 Y -0.012398 -0.013472 0.000923 -0.009544 -0.011708
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115 H 11 Z 0.005515 0.008850 -0.006097 0.009463 0.005146
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16 17 18 19 20
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-0.5739 -0.5384 -0.5167 -0.4144 -0.3806
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A A A A A
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3 C 1 S 0.033732 0.000000 0.000000 0.074438 0.000000
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4 C 1 X 0.000000 0.174094 0.000000 0.000000 0.328657
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5 C 1 Y 0.000000 0.000000 0.282550 0.000000 0.000000
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6 C 1 Z 0.359398 0.000000 0.000000 -0.077882 0.000000
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7 C 1 X 0.000000 0.099129 0.000000 0.000000 0.240578
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8 C 1 Y 0.000000 0.000000 0.110883 0.000000 0.000000
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9 C 1 Z 0.141120 0.000000 0.000000 -0.030181 0.000000
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10 C 1 XX -0.001290 0.000000 0.000000 -0.000793 0.000000
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11 C 1 YY 0.028049 0.000000 0.000000 -0.015111 0.000000
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12 C 1 ZZ -0.026759 0.000000 0.000000 0.015904 0.000000
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14 C 1 XZ 0.000000 0.014769 0.000000 0.000000 0.016166
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15 C 1 YZ 0.000000 0.000000 0.021007 0.000000 0.000000
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16 C 2 S -0.002283 0.000000 0.002489 -0.000211 0.000000
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17 C 2 S 0.042319 0.000000 0.002631 0.040769 0.000000
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18 C 2 S 0.054055 0.000000 -0.017767 0.063046 0.000000
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19 C 2 X 0.000000 0.186275 0.000000 0.000000 0.198781
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20 C 2 Y -0.095243 0.000000 -0.239192 -0.008910 0.000000
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21 C 2 Z -0.147463 0.000000 -0.051577 0.183851 0.000000
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22 C 2 X 0.000000 0.107430 0.000000 0.000000 0.157111
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23 C 2 Y -0.022691 0.000000 -0.097074 0.049702 0.000000
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24 C 2 Z -0.035296 0.000000 -0.023786 0.116073 0.000000
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25 C 2 XX 0.000104 0.000000 -0.000312 0.000833 0.000000
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26 C 2 YY 0.023259 0.000000 -0.005404 -0.011714 0.000000
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27 C 2 ZZ -0.023362 0.000000 0.005715 0.010881 0.000000
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28 C 2 XY 0.000000 -0.011711 0.000000 0.000000 -0.019796
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29 C 2 XZ 0.000000 0.009263 0.000000 0.000000 -0.014657
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30 C 2 YZ 0.001959 0.000000 0.029561 0.002802 0.000000
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31 C 3 S -0.002283 0.000000 -0.002489 -0.000211 0.000000
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32 C 3 S 0.042319 0.000000 -0.002631 0.040769 0.000000
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33 C 3 S 0.054055 0.000000 0.017767 0.063046 0.000000
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34 C 3 X 0.000000 0.186275 0.000000 0.000000 0.198781
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35 C 3 Y 0.095243 0.000000 -0.239192 0.008910 0.000000
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36 C 3 Z -0.147463 0.000000 0.051577 0.183851 0.000000
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37 C 3 X 0.000000 0.107430 0.000000 0.000000 0.157111
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38 C 3 Y 0.022691 0.000000 -0.097074 -0.049702 0.000000
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39 C 3 Z -0.035296 0.000000 0.023786 0.116073 0.000000
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40 C 3 XX 0.000104 0.000000 0.000312 0.000833 0.000000
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41 C 3 YY 0.023259 0.000000 0.005404 -0.011714 0.000000
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42 C 3 ZZ -0.023362 0.000000 -0.005715 0.010881 0.000000
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43 C 3 XY 0.000000 0.011711 0.000000 0.000000 0.019796
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44 C 3 XZ 0.000000 0.009263 0.000000 0.000000 -0.014657
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45 C 3 YZ -0.001959 0.000000 0.029561 -0.002802 0.000000
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46 C 4 S -0.000190 0.000000 -0.003695 -0.001938 0.000000
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47 C 4 S -0.058453 0.000000 -0.002035 -0.047110 0.000000
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48 C 4 S -0.054876 0.000000 0.009572 -0.019246 0.000000
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49 C 4 X 0.000000 0.229164 0.000000 0.000000 -0.110186
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50 C 4 Y 0.101969 0.000000 0.214055 0.060629 0.000000
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51 C 4 Z 0.136432 0.000000 0.027938 -0.192566 0.000000
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52 C 4 X 0.000000 0.133205 0.000000 0.000000 -0.099754
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53 C 4 Y 0.023384 0.000000 0.089549 -0.062791 0.000000
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54 C 4 Z 0.071384 0.000000 0.006320 -0.025713 0.000000
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55 C 4 XX 0.002111 0.000000 0.002350 0.001711 0.000000
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56 C 4 YY -0.008846 0.000000 0.003306 -0.032057 0.000000
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57 C 4 ZZ 0.006734 0.000000 -0.005657 0.030346 0.000000
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58 C 4 XY 0.000000 -0.021144 0.000000 0.000000 0.022377
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59 C 4 XZ 0.000000 -0.003730 0.000000 0.000000 -0.023623
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60 C 4 YZ 0.001931 0.000000 0.035159 -0.015555 0.000000
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61 C 5 S -0.000190 0.000000 0.003695 -0.001938 0.000000
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62 C 5 S -0.058453 0.000000 0.002035 -0.047110 0.000000
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63 C 5 S -0.054876 0.000000 -0.009572 -0.019246 0.000000
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64 C 5 X 0.000000 0.229164 0.000000 0.000000 -0.110186
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65 C 5 Y -0.101969 0.000000 0.214055 -0.060629 0.000000
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66 C 5 Z 0.136432 0.000000 -0.027938 -0.192566 0.000000
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67 C 5 X 0.000000 0.133205 0.000000 0.000000 -0.099754
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68 C 5 Y -0.023384 0.000000 0.089549 0.062791 0.000000
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69 C 5 Z 0.071384 0.000000 -0.006320 -0.025713 0.000000
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70 C 5 XX 0.002111 0.000000 -0.002350 0.001711 0.000000
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71 C 5 YY -0.008846 0.000000 -0.003306 -0.032057 0.000000
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72 C 5 ZZ 0.006734 0.000000 0.005657 0.030346 0.000000
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73 C 5 XY 0.000000 0.021144 0.000000 0.000000 -0.022377
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74 C 5 XZ 0.000000 -0.003730 0.000000 0.000000 -0.023623
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75 C 5 YZ -0.001931 0.000000 0.035159 0.015555 0.000000
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76 N 6 S 0.002589 0.000000 0.000000 0.004460 0.000000
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77 N 6 S 0.075450 0.000000 0.000000 0.147377 0.000000
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78 N 6 S 0.095923 0.000000 0.000000 0.175668 0.000000
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79 N 6 X 0.000000 0.285328 0.000000 0.000000 -0.319204
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80 N 6 Y 0.000000 0.000000 -0.211225 0.000000 0.000000
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81 N 6 Z 0.232128 0.000000 0.000000 0.473976 0.000000
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82 N 6 X 0.000000 0.190105 0.000000 0.000000 -0.253330
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83 N 6 Y 0.000000 0.000000 -0.097482 0.000000 0.000000
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84 N 6 Z 0.151298 0.000000 0.000000 0.398548 0.000000
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85 N 6 XX 0.006779 0.000000 0.000000 0.017092 0.000000
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86 N 6 YY 0.009790 0.000000 0.000000 -0.005157 0.000000
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87 N 6 ZZ -0.016569 0.000000 0.000000 -0.011935 0.000000
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88 N 6 XY 0.000000 0.000000 0.000000 0.000000 0.000000
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89 N 6 XZ 0.000000 -0.023080 0.000000 0.000000 0.019004
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90 N 6 YZ 0.000000 0.000000 0.018547 0.000000 0.000000
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91 H 7 S -0.314108 0.000000 0.000000 0.087315 0.000000
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92 H 7 S -0.126620 0.000000 0.000000 0.059394 0.000000
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93 H 7 X 0.000000 0.005942 0.000000 0.000000 0.012154
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94 H 7 Y 0.000000 0.000000 0.008817 0.000000 0.000000
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95 H 7 Z -0.018400 0.000000 0.000000 0.003039 0.000000
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96 H 8 S 0.019813 0.000000 -0.188231 -0.079437 0.000000
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97 H 8 S 0.010563 0.000000 -0.092313 -0.063908 0.000000
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98 H 8 X 0.000000 0.006188 0.000000 0.000000 0.007327
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99 H 8 Y -0.003578 0.000000 0.006221 0.004158 0.000000
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100 H 8 Z -0.005804 0.000000 -0.008586 0.002500 0.000000
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101 H 9 S 0.019813 0.000000 0.188231 -0.079437 0.000000
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102 H 9 S 0.010563 0.000000 0.092313 -0.063908 0.000000
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103 H 9 X 0.000000 0.006188 0.000000 0.000000 0.007327
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104 H 9 Y 0.003578 0.000000 0.006221 -0.004158 0.000000
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105 H 9 Z -0.005804 0.000000 0.008586 0.002500 0.000000
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106 H 10 S 0.095463 0.000000 0.195575 -0.116778 0.000000
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107 H 10 S 0.038313 0.000000 0.089911 -0.043439 0.000000
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108 H 10 X 0.000000 0.007574 0.000000 0.000000 -0.003382
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109 H 10 Y -0.005105 0.000000 -0.007058 0.008005 0.000000
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110 H 10 Z -0.004241 0.000000 -0.008131 -0.004393 0.000000
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111 H 11 S 0.095463 0.000000 -0.195575 -0.116778 0.000000
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112 H 11 S 0.038313 0.000000 -0.089911 -0.043439 0.000000
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113 H 11 X 0.000000 0.007574 0.000000 0.000000 -0.003382
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114 H 11 Y 0.005105 0.000000 -0.007058 -0.008005 0.000000
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115 H 11 Z -0.004241 0.000000 0.008131 -0.004393 0.000000
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21 22 23 24 25
|
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-0.3453 0.1172 0.1316 0.1832 0.2146
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A A A A A
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2 C 1 S 0.000000 0.000000 0.000000 -0.037556 0.000000
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3 C 1 S 0.000000 0.000000 0.000000 -0.942657 0.000000
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4 C 1 X 0.000000 0.333685 0.000000 0.000000 0.000000
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5 C 1 Y 0.000000 0.000000 0.000000 0.000000 0.002463
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6 C 1 Z 0.000000 0.000000 0.000000 0.146113 0.000000
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7 C 1 X 0.000000 0.620386 0.000000 0.000000 0.000000
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8 C 1 Y 0.000000 0.000000 0.000000 0.000000 -0.212621
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9 C 1 Z 0.000000 0.000000 0.000000 0.449399 0.000000
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11 C 1 YY 0.000000 0.000000 0.000000 -0.009608 0.000000
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15 C 1 YZ 0.000000 0.000000 0.000000 0.000000 -0.002344
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20 C 2 Y 0.000000 0.000000 0.000000 -0.102008 0.131409
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21 C 2 Z 0.000000 0.000000 0.000000 0.066985 -0.063441
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24 C 2 Z 0.000000 0.000000 0.000000 0.195068 -0.389077
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25 C 2 XX 0.000000 0.000000 0.000000 0.004641 -0.007848
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27 C 2 ZZ 0.000000 0.000000 0.000000 -0.004680 -0.002355
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28 C 2 XY 0.003120 -0.021101 -0.001326 0.000000 0.000000
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29 C 2 XZ -0.018992 -0.030684 -0.023509 0.000000 0.000000
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31 C 3 S 0.000000 0.000000 0.000000 0.021664 0.024215
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32 C 3 S 0.000000 0.000000 0.000000 -0.034547 -0.026307
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33 C 3 S 0.000000 0.000000 0.000000 -0.631671 -0.993268
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34 C 3 X 0.286360 -0.147677 -0.264765 0.000000 0.000000
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35 C 3 Y 0.000000 0.000000 0.000000 0.102008 0.131409
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36 C 3 Z 0.000000 0.000000 0.000000 0.066985 0.063441
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37 C 3 X 0.235452 -0.301360 -0.499462 0.000000 0.000000
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38 C 3 Y 0.000000 0.000000 0.000000 0.391390 0.572207
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39 C 3 Z 0.000000 0.000000 0.000000 0.195068 0.389077
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40 C 3 XX 0.000000 0.000000 0.000000 0.004641 0.007848
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41 C 3 YY 0.000000 0.000000 0.000000 0.000039 -0.010203
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42 C 3 ZZ 0.000000 0.000000 0.000000 -0.004680 0.002355
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43 C 3 XY 0.003120 0.021101 -0.001326 0.000000 0.000000
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44 C 3 XZ 0.018992 -0.030684 0.023509 0.000000 0.000000
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45 C 3 YZ 0.000000 0.000000 0.000000 0.004124 -0.006226
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46 C 4 S 0.000000 0.000000 0.000000 0.016284 -0.015027
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47 C 4 S 0.000000 0.000000 0.000000 -0.031248 0.013378
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48 C 4 S 0.000000 0.000000 0.000000 -0.488462 0.717649
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49 C 4 X -0.278160 -0.175011 -0.291918 0.000000 0.000000
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50 C 4 Y 0.000000 0.000000 0.000000 -0.056277 0.114652
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51 C 4 Z 0.000000 0.000000 0.000000 -0.034232 0.066425
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52 C 4 X -0.213366 -0.232866 -0.513318 0.000000 0.000000
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53 C 4 Y 0.000000 0.000000 0.000000 -0.110360 0.365221
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54 C 4 Z 0.000000 0.000000 0.000000 -0.079582 0.350632
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56 C 4 YY 0.000000 0.000000 0.000000 -0.002463 0.006863
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59 C 4 XZ 0.018657 0.026944 -0.022710 0.000000 0.000000
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61 C 5 S 0.000000 0.000000 0.000000 0.016284 0.015027
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63 C 5 S 0.000000 0.000000 0.000000 -0.488462 -0.717649
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75 C 5 YZ 0.000000 0.000000 0.000000 -0.007015 0.002222
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84 N 6 Z 0.000000 0.000000 0.000000 0.071147 0.000000
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85 N 6 XX 0.000000 0.000000 0.000000 0.001666 0.000000
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92 H 7 S 0.000000 0.000000 0.000000 1.170446 0.000000
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96 H 8 S 0.000000 0.000000 0.000000 0.026801 -0.004866
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97 H 8 S 0.000000 0.000000 0.000000 0.973240 -1.314243
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98 H 8 X -0.010718 -0.006876 0.014504 0.000000 0.000000
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99 H 8 Y 0.000000 0.000000 0.000000 -0.009203 0.018712
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100 H 8 Z 0.000000 0.000000 0.000000 0.005848 -0.008072
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101 H 9 S 0.000000 0.000000 0.000000 0.026801 0.004866
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102 H 9 S 0.000000 0.000000 0.000000 0.973240 1.314243
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103 H 9 X 0.010718 -0.006876 -0.014504 0.000000 0.000000
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104 H 9 Y 0.000000 0.000000 0.000000 0.009203 0.018712
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105 H 9 Z 0.000000 0.000000 0.000000 0.005848 0.008072
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106 H 10 S 0.000000 0.000000 0.000000 0.015840 -0.005442
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107 H 10 S 0.000000 0.000000 0.000000 0.530223 -0.987255
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109 H 10 Y 0.000000 0.000000 0.000000 -0.005126 0.013997
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110 H 10 Z 0.000000 0.000000 0.000000 -0.002912 0.007279
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112 H 11 S 0.000000 0.000000 0.000000 0.530223 0.987255
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26 27 28 29 30
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0.2292 0.2535 0.2609 0.3417 0.3831
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A A A A A
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4 C 1 X 0.000000 0.000000 0.000000 -0.222635 0.000000
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5 C 1 Y 0.000000 0.035514 0.000000 0.000000 0.000000
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6 C 1 Z 0.141150 0.000000 -0.060826 0.000000 0.150864
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7 C 1 X 0.000000 0.000000 0.000000 -0.722081 0.000000
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8 C 1 Y 0.000000 0.130559 0.000000 0.000000 0.000000
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9 C 1 Z 0.981698 0.000000 -1.581960 0.000000 1.458803
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18 C 2 S -0.027387 -0.693731 0.300535 0.000000 -1.397310
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20 C 2 Y -0.011902 -0.059515 -0.064910 0.000000 0.037343
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21 C 2 Z -0.023053 0.021038 0.051622 0.000000 0.018817
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22 C 2 X 0.000000 0.000000 0.000000 0.728528 0.000000
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23 C 2 Y -0.039840 -0.812887 -1.350149 0.000000 0.825988
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24 C 2 Z -0.305832 0.230214 0.768245 0.000000 0.178938
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25 C 2 XX 0.000624 0.000747 -0.017659 0.000000 0.010139
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27 C 2 ZZ 0.002093 0.010918 0.011225 0.000000 -0.014910
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28 C 2 XY 0.000000 0.000000 0.000000 0.015016 0.000000
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29 C 2 XZ 0.000000 0.000000 0.000000 -0.010095 0.000000
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31 C 3 S -0.001980 -0.015000 -0.009587 0.000000 0.038163
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32 C 3 S 0.016194 0.066358 -0.110307 0.000000 0.044056
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33 C 3 S -0.027387 0.693731 0.300535 0.000000 -1.397310
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34 C 3 X 0.000000 0.000000 0.000000 0.241001 0.000000
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35 C 3 Y 0.011902 -0.059515 0.064910 0.000000 -0.037343
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36 C 3 Z -0.023053 -0.021038 0.051622 0.000000 0.018817
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37 C 3 X 0.000000 0.000000 0.000000 0.728528 0.000000
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38 C 3 Y 0.039840 -0.812887 1.350149 0.000000 -0.825988
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39 C 3 Z -0.305832 -0.230214 0.768245 0.000000 0.178938
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40 C 3 XX 0.000624 -0.000747 -0.017659 0.000000 0.010139
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41 C 3 YY -0.002717 0.011666 0.006434 0.000000 0.004772
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42 C 3 ZZ 0.002093 -0.010918 0.011225 0.000000 -0.014910
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43 C 3 XY 0.000000 0.000000 0.000000 -0.015016 0.000000
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44 C 3 XZ 0.000000 0.000000 0.000000 -0.010095 0.000000
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45 C 3 YZ 0.001431 0.008603 -0.017312 0.000000 -0.015396
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46 C 4 S -0.027460 -0.012579 -0.005210 0.000000 0.026880
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47 C 4 S 0.045675 0.078742 0.056230 0.000000 -0.030210
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48 C 4 S 1.027368 0.707034 -0.259239 0.000000 -0.710325
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49 C 4 X 0.000000 0.000000 0.000000 -0.224943 0.000000
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50 C 4 Y 0.087016 0.104301 0.065318 0.000000 0.085255
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51 C 4 Z 0.090459 0.027967 0.025093 0.000000 -0.002331
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52 C 4 X 0.000000 0.000000 0.000000 -0.671441 0.000000
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53 C 4 Y 0.533018 0.985983 0.775243 0.000000 0.849279
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54 C 4 Z 0.305709 0.324856 0.492022 0.000000 -0.691182
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55 C 4 XX -0.006862 0.001948 0.012744 0.000000 -0.006228
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56 C 4 YY 0.000350 0.009324 -0.001587 0.000000 -0.002048
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57 C 4 ZZ 0.006512 -0.011272 -0.011157 0.000000 0.008276
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58 C 4 XY 0.000000 0.000000 0.000000 -0.018628 0.000000
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59 C 4 XZ 0.000000 0.000000 0.000000 -0.005544 0.000000
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60 C 4 YZ 0.013691 0.014975 0.009332 0.000000 -0.002372
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61 C 5 S -0.027460 0.012579 -0.005210 0.000000 0.026880
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62 C 5 S 0.045675 -0.078742 0.056230 0.000000 -0.030210
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63 C 5 S 1.027368 -0.707034 -0.259239 0.000000 -0.710325
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64 C 5 X 0.000000 0.000000 0.000000 -0.224943 0.000000
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65 C 5 Y -0.087016 0.104301 -0.065318 0.000000 -0.085255
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66 C 5 Z 0.090459 -0.027967 0.025093 0.000000 -0.002331
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67 C 5 X 0.000000 0.000000 0.000000 -0.671441 0.000000
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68 C 5 Y -0.533018 0.985983 -0.775243 0.000000 -0.849279
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69 C 5 Z 0.305709 -0.324856 0.492022 0.000000 -0.691182
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70 C 5 XX -0.006862 -0.001948 0.012744 0.000000 -0.006228
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71 C 5 YY 0.000350 -0.009324 -0.001587 0.000000 -0.002048
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72 C 5 ZZ 0.006512 0.011272 -0.011157 0.000000 0.008276
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75 C 5 YZ -0.013691 0.014975 -0.009332 0.000000 0.002372
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76 N 6 S -0.004062 0.000000 -0.035471 0.000000 -0.070009
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77 N 6 S -0.030385 0.000000 -0.052354 0.000000 0.100984
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78 N 6 S 0.028684 0.000000 0.688873 0.000000 2.244512
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79 N 6 X 0.000000 0.000000 0.000000 0.282891 0.000000
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80 N 6 Y 0.000000 -0.044360 0.000000 0.000000 0.000000
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81 N 6 Z 0.032115 0.000000 0.043323 0.000000 -0.094903
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82 N 6 X 0.000000 0.000000 0.000000 0.569519 0.000000
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85 N 6 XX -0.003304 0.000000 -0.008145 0.000000 -0.021675
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86 N 6 YY 0.011522 0.000000 0.011382 0.000000 0.017951
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87 N 6 ZZ -0.008218 0.000000 -0.003237 0.000000 0.003724
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88 N 6 XY 0.000000 0.000000 0.000000 0.000000 0.000000
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90 N 6 YZ 0.000000 -0.008262 0.000000 0.000000 0.000000
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91 H 7 S -0.007502 0.000000 -0.033323 0.000000 -0.008180
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92 H 7 S 1.651382 0.000000 -1.650933 0.000000 0.921772
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93 H 7 X 0.000000 0.000000 0.000000 -0.019328 0.000000
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94 H 7 Y 0.000000 0.009145 0.000000 0.000000 0.000000
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95 H 7 Z 0.024550 0.000000 -0.005606 0.000000 0.000394
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96 H 8 S -0.001643 0.000233 0.026909 0.000000 -0.050170
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97 H 8 S -0.130713 1.240112 1.685675 0.000000 -0.300173
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98 H 8 X 0.000000 0.000000 0.000000 0.022037 0.000000
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99 H 8 Y -0.001282 -0.014359 -0.006659 0.000000 0.000680
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100 H 8 Z -0.001921 0.004990 0.006498 0.000000 0.021068
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101 H 9 S -0.001643 -0.000233 0.026909 0.000000 -0.050170
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102 H 9 S -0.130713 -1.240112 1.685675 0.000000 -0.300173
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103 H 9 X 0.000000 0.000000 0.000000 0.022037 0.000000
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104 H 9 Y 0.001282 -0.014359 0.006659 0.000000 -0.000680
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105 H 9 Z -0.001921 -0.004990 0.006498 0.000000 0.021068
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106 H 10 S -0.005864 -0.010080 -0.028486 0.000000 0.017836
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107 H 10 S -1.271688 -1.532587 -1.020225 0.000000 -0.071969
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108 H 10 X 0.000000 0.000000 0.000000 -0.019944 0.000000
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109 H 10 Y 0.013009 0.015527 0.004212 0.000000 0.007244
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110 H 10 Z 0.014272 0.010156 -0.002908 0.000000 -0.012789
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111 H 11 S -0.005864 0.010080 -0.028486 0.000000 0.017836
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112 H 11 S -1.271688 1.532587 -1.020225 0.000000 -0.071969
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113 H 11 X 0.000000 0.000000 0.000000 -0.019944 0.000000
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115 H 11 Z 0.014272 -0.010156 -0.002908 0.000000 -0.012789
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31 32 33 34 35
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0.4356 0.4672 0.4731 0.5524 0.5765
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A A A A A
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3 C 1 S 0.000000 3.464902 0.000000 0.000000 4.220883
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4 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
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5 C 1 Y 0.089922 0.000000 0.248596 -0.016866 0.000000
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6 C 1 Z 0.000000 0.122254 0.000000 0.000000 -0.027351
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7 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
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8 C 1 Y 2.051346 0.000000 0.845791 3.503697 0.000000
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9 C 1 Z 0.000000 1.189893 0.000000 0.000000 2.668594
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10 C 1 XX 0.000000 -0.041508 0.000000 0.000000 0.030494
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17 C 2 S -0.052812 -0.030198 0.022645 -0.038318 -0.167302
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18 C 2 S -3.019472 -0.017663 0.210500 -0.169837 -3.724602
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20 C 2 Y 0.169297 0.066167 -0.022015 0.134278 0.043173
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22 C 2 X 0.000000 0.000000 0.000000 0.000000 0.000000
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23 C 2 Y 1.216961 1.496408 -0.014195 1.385546 2.455097
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24 C 2 Z -0.659993 1.594216 1.592049 2.619247 -1.092276
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25 C 2 XX 0.026206 -0.003786 -0.004825 0.020316 0.100176
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26 C 2 YY -0.023023 0.033230 -0.001218 -0.045865 -0.082668
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31 C 3 S -0.051375 -0.000338 0.012359 0.016934 0.010151
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32 C 3 S 0.052812 -0.030198 -0.022645 0.038318 -0.167302
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33 C 3 S 3.019472 -0.017663 -0.210500 0.169837 -3.724602
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34 C 3 X 0.000000 0.000000 0.000000 0.000000 0.000000
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35 C 3 Y 0.169297 -0.066167 -0.022015 0.134278 -0.043173
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36 C 3 Z 0.016859 0.090029 0.004883 -0.197469 -0.153546
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37 C 3 X 0.000000 0.000000 0.000000 0.000000 0.000000
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38 C 3 Y 1.216961 -1.496408 -0.014195 1.385546 -2.455097
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39 C 3 Z 0.659993 1.594216 -1.592049 -2.619247 -1.092276
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40 C 3 XX -0.026206 -0.003786 0.004825 -0.020316 0.100176
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41 C 3 YY 0.023023 0.033230 0.001218 0.045865 -0.082668
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42 C 3 ZZ 0.003183 -0.029444 -0.006043 -0.025549 -0.017509
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46 C 4 S -0.027582 -0.008574 0.039095 -0.026785 -0.146659
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47 C 4 S 0.024771 -0.049339 -0.063120 -0.109768 -0.200315
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48 C 4 S 0.957069 -0.756172 -2.561654 -0.722369 2.895354
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52 C 4 X 0.000000 0.000000 0.000000 0.000000 0.000000
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53 C 4 Y -0.230690 -0.781969 1.231101 -1.509164 -1.337617
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70 C 5 XX 0.003712 0.004044 -0.025748 0.012017 0.051960
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92 H 7 S 0.000000 0.408299 0.000000 0.000000 1.133096
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100 H 8 Z 0.001820 0.000524 0.032492 -0.017182 0.015364
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101 H 9 S 0.092946 0.163941 0.112864 0.131999 -0.168429
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105 H 9 Z -0.001820 0.000524 -0.032492 0.017182 0.015364
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106 H 10 S -0.067158 -0.032972 -0.090846 -0.173254 -0.246286
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107 H 10 S 0.704292 -0.238081 -0.364815 -0.164571 0.586899
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36 37 38 39 40
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0.6374 0.6668 0.6876 0.7182 0.7245
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A A A A A
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31 C 3 S -0.062201 0.000000 0.044284 0.000000 0.193058
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32 C 3 S 0.034451 0.000000 0.196911 0.000000 0.368036
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34 C 3 X 0.000000 0.411293 0.000000 0.485959 0.000000
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36 C 3 Z 0.083288 0.000000 0.339542 0.000000 -0.074587
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37 C 3 X 0.000000 -0.288381 0.000000 -0.525011 0.000000
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38 C 3 Y 1.178159 0.000000 1.119343 0.000000 -0.627840
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39 C 3 Z 1.461453 0.000000 -1.247880 0.000000 0.033094
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40 C 3 XX 0.068353 0.000000 0.031296 0.000000 -0.133140
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41 C 3 YY -0.089161 0.000000 0.008581 0.000000 0.033438
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42 C 3 ZZ 0.020808 0.000000 -0.039877 0.000000 0.099702
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50 C 4 Y -0.111058 0.000000 -0.069433 0.000000 0.007854
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51 C 4 Z 0.162581 0.000000 0.103512 0.000000 -0.219212
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52 C 4 X 0.000000 -0.397815 0.000000 0.477553 0.000000
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53 C 4 Y 0.564182 0.000000 -1.246101 0.000000 -0.337474
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54 C 4 Z 1.598986 0.000000 0.784876 0.000000 0.278520
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55 C 4 XX 0.065225 0.000000 0.129104 0.000000 0.030654
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56 C 4 YY -0.082208 0.000000 -0.008990 0.000000 -0.021068
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57 C 4 ZZ 0.016983 0.000000 -0.120114 0.000000 -0.009587
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58 C 4 XY 0.000000 0.000290 0.000000 0.052882 0.000000
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59 C 4 XZ 0.000000 -0.046138 0.000000 0.077053 0.000000
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60 C 4 YZ -0.092872 0.000000 -0.014205 0.000000 -0.057643
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61 C 5 S 0.079576 0.000000 0.084267 0.000000 0.114224
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62 C 5 S 0.126245 0.000000 0.029313 0.000000 0.350629
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63 C 5 S -2.252403 0.000000 -0.649536 0.000000 -0.074404
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64 C 5 X 0.000000 0.444257 0.000000 0.460815 0.000000
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65 C 5 Y 0.111058 0.000000 -0.069433 0.000000 -0.007854
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66 C 5 Z 0.162581 0.000000 -0.103512 0.000000 -0.219212
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67 C 5 X 0.000000 -0.397815 0.000000 -0.477553 0.000000
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68 C 5 Y -0.564182 0.000000 -1.246101 0.000000 0.337474
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69 C 5 Z 1.598986 0.000000 -0.784876 0.000000 0.278520
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85 N 6 XX -0.022384 0.000000 0.000000 0.000000 0.003252
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86 N 6 YY 0.041766 0.000000 0.000000 0.000000 0.006649
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91 H 7 S -0.272591 0.000000 0.000000 0.000000 0.032828
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92 H 7 S -0.255844 0.000000 0.000000 0.000000 0.191834
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93 H 7 X 0.000000 0.014931 0.000000 0.000000 0.000000
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94 H 7 Y 0.000000 0.000000 -0.026751 0.000000 0.000000
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95 H 7 Z 0.062016 0.000000 0.000000 0.000000 -0.025789
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96 H 8 S -0.397875 0.000000 0.095152 0.000000 0.081106
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97 H 8 S 0.977065 0.000000 -0.237963 0.000000 -0.179194
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98 H 8 X 0.000000 0.008967 0.000000 0.002694 0.000000
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99 H 8 Y -0.068370 0.000000 0.019401 0.000000 0.028412
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100 H 8 Z 0.050051 0.000000 -0.007732 0.000000 -0.039031
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101 H 9 S -0.397875 0.000000 -0.095152 0.000000 0.081106
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102 H 9 S 0.977065 0.000000 0.237963 0.000000 -0.179194
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103 H 9 X 0.000000 0.008967 0.000000 -0.002694 0.000000
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104 H 9 Y 0.068370 0.000000 0.019401 0.000000 -0.028412
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105 H 9 Z 0.050051 0.000000 0.007732 0.000000 -0.039031
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106 H 10 S -0.269886 0.000000 -0.311843 0.000000 -0.271971
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107 H 10 S -0.182947 0.000000 0.270223 0.000000 0.346866
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108 H 10 X 0.000000 0.022910 0.000000 0.003905 0.000000
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109 H 10 Y -0.066451 0.000000 -0.038334 0.000000 -0.039177
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110 H 10 Z -0.010964 0.000000 -0.051346 0.000000 -0.039866
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111 H 11 S -0.269886 0.000000 0.311843 0.000000 -0.271971
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112 H 11 S -0.182947 0.000000 -0.270223 0.000000 0.346866
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113 H 11 X 0.000000 0.022910 0.000000 -0.003905 0.000000
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114 H 11 Y 0.066451 0.000000 -0.038334 0.000000 0.039177
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115 H 11 Z -0.010964 0.000000 0.051346 0.000000 -0.039866
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|
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41 42 43 44 45
|
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0.7270 0.7308 0.7337 0.7900 0.8062
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A A A A A
|
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4 C 1 X 0.000000 0.000000 -0.599761 0.000000 0.000000
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5 C 1 Y 0.520073 0.000000 0.000000 0.000000 -0.157266
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6 C 1 Z 0.000000 -0.059020 0.000000 0.052215 0.000000
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7 C 1 X 0.000000 0.000000 0.719177 0.000000 0.000000
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8 C 1 Y 0.666095 0.000000 0.000000 0.000000 3.674269
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9 C 1 Z 0.000000 0.987744 0.000000 -0.935334 0.000000
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15 C 1 YZ -0.037892 0.000000 0.000000 0.000000 0.118683
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17 C 2 S 0.172961 -0.061818 0.000000 0.077591 -0.097005
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18 C 2 S -0.498573 -0.230638 0.000000 1.550635 -0.948112
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19 C 2 X 0.000000 0.000000 -0.174305 0.000000 0.000000
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20 C 2 Y -0.104331 0.217620 0.000000 0.006213 -0.103226
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21 C 2 Z 0.177705 0.376089 0.000000 -0.184677 0.095006
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22 C 2 X 0.000000 0.000000 0.217025 0.000000 0.000000
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23 C 2 Y 0.889979 0.331227 0.000000 -0.374921 1.694418
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24 C 2 Z 0.449809 -0.296153 0.000000 1.380676 2.201878
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25 C 2 XX -0.180641 -0.072437 0.000000 -0.007755 0.065945
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26 C 2 YY 0.101515 0.042630 0.000000 -0.075003 0.012123
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27 C 2 ZZ 0.079126 0.029806 0.000000 0.082758 -0.078069
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28 C 2 XY 0.000000 0.000000 0.082179 0.000000 0.000000
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29 C 2 XZ 0.000000 0.000000 0.075816 0.000000 0.000000
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30 C 2 YZ -0.025850 0.048052 0.000000 0.080068 -0.145690
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31 C 3 S -0.143516 0.014955 0.000000 0.007482 0.045885
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32 C 3 S -0.172961 -0.061818 0.000000 0.077591 0.097005
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33 C 3 S 0.498573 -0.230638 0.000000 1.550635 0.948112
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34 C 3 X 0.000000 0.000000 -0.174305 0.000000 0.000000
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35 C 3 Y -0.104331 -0.217620 0.000000 -0.006213 -0.103226
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36 C 3 Z -0.177705 0.376089 0.000000 -0.184677 -0.095006
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37 C 3 X 0.000000 0.000000 0.217025 0.000000 0.000000
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38 C 3 Y 0.889979 -0.331227 0.000000 0.374921 1.694418
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39 C 3 Z -0.449809 -0.296153 0.000000 1.380676 -2.201878
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40 C 3 XX 0.180641 -0.072437 0.000000 -0.007755 -0.065945
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41 C 3 YY -0.101515 0.042630 0.000000 -0.075003 -0.012123
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42 C 3 ZZ -0.079126 0.029806 0.000000 0.082758 0.078069
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43 C 3 XY 0.000000 0.000000 -0.082179 0.000000 0.000000
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44 C 3 XZ 0.000000 0.000000 0.075816 0.000000 0.000000
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46 C 4 S 0.128958 0.092053 0.000000 -0.118794 -0.029738
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47 C 4 S 0.264612 0.160046 0.000000 -0.376245 -0.131770
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49 C 4 X 0.000000 0.000000 0.516426 0.000000 0.000000
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50 C 4 Y -0.034546 0.018232 0.000000 0.263399 -0.435426
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51 C 4 Z -0.272173 -0.238736 0.000000 -0.276363 0.185585
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52 C 4 X 0.000000 0.000000 -0.695251 0.000000 0.000000
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53 C 4 Y -0.088103 -0.173624 0.000000 -0.366107 0.018643
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54 C 4 Z 0.592531 0.597827 0.000000 1.505164 1.221366
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55 C 4 XX -0.067417 -0.086060 0.000000 -0.061165 -0.028844
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56 C 4 YY 0.063493 0.074751 0.000000 0.243319 0.033228
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57 C 4 ZZ 0.003924 0.011309 0.000000 -0.182155 -0.004384
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61 C 5 S -0.128958 0.092053 0.000000 -0.118794 0.029738
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62 C 5 S -0.264612 0.160046 0.000000 -0.376245 0.131770
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63 C 5 S 0.589246 -0.029656 0.000000 -0.657561 0.605885
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69 C 5 Z -0.592531 0.597827 0.000000 1.505164 -1.221366
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70 C 5 XX 0.067417 -0.086060 0.000000 -0.061165 0.028844
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76 N 6 S 0.000000 0.034307 0.000000 0.042772 0.000000
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87 N 6 ZZ 0.000000 0.026420 0.000000 0.034861 0.000000
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91 H 7 S 0.000000 -0.503814 0.000000 0.055248 0.000000
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92 H 7 S 0.000000 0.825535 0.000000 -0.316251 0.000000
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93 H 7 X 0.000000 0.000000 0.009934 0.000000 0.000000
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94 H 7 Y 0.045137 0.000000 0.000000 0.000000 0.011597
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95 H 7 Z 0.000000 0.135479 0.000000 -0.024292 0.000000
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96 H 8 S 0.392912 0.145179 0.000000 -0.162472 0.030474
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97 H 8 S -0.490783 -0.260511 0.000000 0.712307 -0.511947
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98 H 8 X 0.000000 0.000000 0.000322 0.000000 0.000000
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99 H 8 Y 0.106804 0.039598 0.000000 -0.068418 0.055033
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100 H 8 Z -0.033797 0.000155 0.000000 0.017319 0.000762
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101 H 9 S -0.392912 0.145179 0.000000 -0.162472 -0.030474
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102 H 9 S 0.490783 -0.260511 0.000000 0.712307 0.511947
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103 H 9 X 0.000000 0.000000 0.000322 0.000000 0.000000
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104 H 9 Y 0.106804 -0.039598 0.000000 0.068418 0.055033
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105 H 9 Z 0.033797 0.000155 0.000000 0.017319 -0.000762
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106 H 10 S 0.135694 0.121834 0.000000 0.201701 0.275840
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107 H 10 S -0.186898 -0.123373 0.000000 -0.675867 -0.902213
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108 H 10 X 0.000000 0.000000 0.015488 0.000000 0.000000
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109 H 10 Y 0.044247 0.025467 0.000000 0.084041 0.101615
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110 H 10 Z 0.014252 0.035407 0.000000 0.008315 0.081220
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111 H 11 S -0.135694 0.121834 0.000000 0.201701 -0.275840
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112 H 11 S 0.186898 -0.123373 0.000000 -0.675867 0.902213
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113 H 11 X 0.000000 0.000000 0.015488 0.000000 0.000000
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114 H 11 Y 0.044247 -0.025467 0.000000 -0.084041 0.101615
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115 H 11 Z -0.014252 0.035407 0.000000 0.008315 -0.081220
|
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|
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46 47 48 49 50
|
|
0.8137 0.8485 0.8508 0.8783 0.9451
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A A A A A
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2 C 1 S 0.000000 0.125293 0.000000 0.000000 0.000000
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3 C 1 S 0.000000 1.966749 0.000000 0.000000 0.000000
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51 52 53 54 55
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0.9695 0.9923 1.0575 1.0851 1.0874
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A A A A A
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22 C 2 X 0.000000 0.000000 0.106974 0.000000 0.000000
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23 C 2 Y 2.505215 0.551228 0.000000 0.715969 1.202883
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24 C 2 Z -1.270045 -0.660183 0.000000 0.944260 3.247056
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31 C 3 S -0.106158 0.154254 0.000000 -0.058563 -0.268566
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32 C 3 S -0.207585 0.373799 0.000000 -0.127308 -0.597866
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33 C 3 S -0.700634 -1.594075 0.000000 0.064542 2.719752
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34 C 3 X 0.000000 0.000000 -0.150936 0.000000 0.000000
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35 C 3 Y 0.557521 0.047340 0.000000 0.070459 -0.065107
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36 C 3 Z 0.335129 0.080620 0.000000 -0.115002 0.368146
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37 C 3 X 0.000000 0.000000 0.106974 0.000000 0.000000
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38 C 3 Y -2.505215 -0.551228 0.000000 -0.715969 1.202883
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39 C 3 Z -1.270045 -0.660183 0.000000 0.944260 -3.247056
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40 C 3 XX 0.071730 0.062171 0.000000 0.000585 0.051174
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41 C 3 YY 0.001397 -0.053543 0.000000 -0.092498 0.105587
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42 C 3 ZZ -0.073128 -0.008628 0.000000 0.091914 -0.156762
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43 C 3 XY 0.000000 0.000000 0.276512 0.000000 0.000000
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46 C 4 S -0.115426 0.105648 0.000000 0.401992 0.274359
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50 C 4 Y 0.041225 0.469846 0.000000 0.037342 0.123209
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52 C 4 X 0.000000 0.000000 -0.040415 0.000000 0.000000
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53 C 4 Y -0.782533 -0.973817 0.000000 -0.872877 -0.290834
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54 C 4 Z -0.389080 -0.822921 0.000000 -0.239844 0.658480
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55 C 4 XX -0.091157 0.006868 0.000000 -0.107013 0.006743
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56 C 4 YY 0.035126 -0.092682 0.000000 0.188745 0.029928
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57 C 4 ZZ 0.056031 0.085815 0.000000 -0.081732 -0.036671
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58 C 4 XY 0.000000 0.000000 -0.259555 0.000000 0.000000
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60 C 4 YZ 0.027306 -0.131491 0.000000 0.057585 0.085873
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61 C 5 S -0.115426 0.105648 0.000000 0.401992 -0.274359
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62 C 5 S -0.307756 0.176236 0.000000 0.886862 -0.615147
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63 C 5 S 1.699163 -0.256708 0.000000 -1.985933 3.369241
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64 C 5 X 0.000000 0.000000 -0.005612 0.000000 0.000000
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65 C 5 Y -0.041225 -0.469846 0.000000 -0.037342 0.123209
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66 C 5 Z 0.061439 0.209975 0.000000 0.150145 0.071660
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68 C 5 Y 0.782533 0.973817 0.000000 0.872877 -0.290834
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76 N 6 S 0.055959 0.056768 0.000000 -0.031739 0.000000
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90 N 6 YZ 0.000000 0.000000 0.000000 0.000000 -0.029825
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91 H 7 S 0.002640 0.200688 0.000000 -0.108172 0.000000
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92 H 7 S 0.475684 1.407384 0.000000 -0.270926 0.000000
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93 H 7 X 0.000000 0.000000 -0.141555 0.000000 0.000000
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94 H 7 Y 0.000000 0.000000 0.000000 0.000000 -0.032388
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95 H 7 Z -0.019397 0.167346 0.000000 -0.067080 0.000000
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96 H 8 S -0.215815 0.052660 0.000000 0.007743 0.142052
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97 H 8 S -1.596561 -0.080150 0.000000 -0.125356 0.427640
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99 H 8 Y 0.134005 -0.031482 0.000000 0.006750 -0.092611
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100 H 8 Z -0.072198 0.013260 0.000000 -0.005557 0.012552
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101 H 9 S -0.215815 0.052660 0.000000 0.007743 -0.142052
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102 H 9 S -1.596561 -0.080150 0.000000 -0.125356 -0.427640
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103 H 9 X 0.000000 0.000000 -0.135025 0.000000 0.000000
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104 H 9 Y -0.134005 0.031482 0.000000 -0.006750 -0.092611
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105 H 9 Z -0.072198 0.013260 0.000000 -0.005557 -0.012552
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106 H 10 S 0.030239 0.078534 0.000000 0.143269 0.065686
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107 H 10 S 0.037931 1.020663 0.000000 0.728228 0.263090
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108 H 10 X 0.000000 0.000000 -0.112941 0.000000 0.000000
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109 H 10 Y 0.043671 -0.129088 0.000000 -0.070028 -0.072061
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110 H 10 Z 0.015145 -0.078376 0.000000 -0.046581 -0.046225
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111 H 11 S 0.030239 0.078534 0.000000 0.143269 -0.065686
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112 H 11 S 0.037931 1.020663 0.000000 0.728228 -0.263090
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113 H 11 X 0.000000 0.000000 -0.112941 0.000000 0.000000
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56 57 58 59 60
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1.1395 1.1619 1.1674 1.1938 1.2162
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3 C 1 S -2.285632 0.000000 0.000000 0.000000 4.508325
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5 C 1 Y 0.000000 0.000000 0.000000 -0.044420 0.000000
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6 C 1 Z 0.033442 0.000000 0.000000 0.000000 0.340045
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7 C 1 X 0.000000 -0.273152 0.000000 0.000000 0.000000
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8 C 1 Y 0.000000 0.000000 0.000000 0.546662 0.000000
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9 C 1 Z 0.853375 0.000000 0.000000 0.000000 -0.780996
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10 C 1 XX -0.107251 0.000000 0.000000 0.000000 -0.122328
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11 C 1 YY -0.038832 0.000000 0.000000 0.000000 0.137706
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12 C 1 ZZ 0.146083 0.000000 0.000000 0.000000 -0.015377
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13 C 1 XY 0.000000 0.000000 0.388244 0.000000 0.000000
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14 C 1 XZ 0.000000 -0.007454 0.000000 0.000000 0.000000
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15 C 1 YZ 0.000000 0.000000 0.000000 0.131144 0.000000
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16 C 2 S 0.114187 0.000000 0.000000 0.410238 0.203283
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17 C 2 S 0.231520 0.000000 0.000000 0.871699 0.431322
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19 C 2 X 0.000000 -0.087898 -0.013582 0.000000 0.000000
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20 C 2 Y 0.167003 0.000000 0.000000 0.108087 -0.063667
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21 C 2 Z 0.151981 0.000000 0.000000 0.060052 0.057188
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61 62 63 64 65
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1.2247 1.2457 1.2751 1.3146 1.3471
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66 67 68 69 70
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1.3721 1.4383 1.4997 1.5093 1.5619
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76 77 78 79 80
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1.8455 1.8895 1.9000 1.9116 1.9228
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86 87 88 89 90
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2.1316 2.1633 2.1764 2.2226 2.2363
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105 H 9 Z -0.013055 0.000000 0.388285 -0.438382 0.000000
|
|
106 H 10 S -0.575995 0.000000 0.119030 0.135804 0.000000
|
|
107 H 10 S -0.467608 0.000000 -0.066498 0.282059 0.000000
|
|
108 H 10 X 0.000000 0.286611 0.000000 0.000000 0.009021
|
|
109 H 10 Y 0.752347 0.000000 -0.102464 -0.181663 0.000000
|
|
110 H 10 Z 0.289153 0.000000 -0.064498 0.171533 0.000000
|
|
111 H 11 S -0.575995 0.000000 0.119030 -0.135804 0.000000
|
|
112 H 11 S -0.467608 0.000000 -0.066498 -0.282059 0.000000
|
|
113 H 11 X 0.000000 0.286611 0.000000 0.000000 -0.009021
|
|
114 H 11 Y -0.752347 0.000000 0.102464 -0.181663 0.000000
|
|
115 H 11 Z 0.289153 0.000000 -0.064498 -0.171533 0.000000
|
|
|
|
101 102 103 104 105
|
|
2.8052 2.8222 2.9112 3.0515 3.0941
|
|
A A A A A
|
|
1 C 1 S -0.258316 0.000000 -0.348262 0.000000 0.355547
|
|
2 C 1 S -0.292211 0.000000 -0.781856 0.000000 0.717604
|
|
3 C 1 S 7.510558 0.000000 -1.949995 0.000000 -2.566885
|
|
4 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
5 C 1 Y 0.000000 -0.342688 0.000000 -0.525725 0.000000
|
|
6 C 1 Z -0.660719 0.000000 -0.293319 0.000000 -0.237176
|
|
7 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
8 C 1 Y 0.000000 -0.313414 0.000000 2.146353 0.000000
|
|
9 C 1 Z 2.582328 0.000000 -1.351851 0.000000 -1.492530
|
|
10 C 1 XX -0.996744 0.000000 0.213162 0.000000 -0.025642
|
|
11 C 1 YY 0.639951 0.000000 -0.163879 0.000000 -0.736675
|
|
12 C 1 ZZ 0.356793 0.000000 -0.049282 0.000000 0.762317
|
|
13 C 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
14 C 1 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
15 C 1 YZ 0.000000 0.218395 0.000000 -1.265976 0.000000
|
|
16 C 2 S 0.137993 -0.331463 -0.245684 0.271651 -0.013284
|
|
17 C 2 S 0.136143 -0.671720 -0.406128 0.546901 0.012334
|
|
18 C 2 S -5.292642 1.453032 3.849710 -0.719212 2.175917
|
|
19 C 2 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
20 C 2 Y 0.097078 -0.311472 -0.025623 -0.366763 -0.184677
|
|
21 C 2 Z 0.218968 0.146909 -0.207603 -0.328251 0.019371
|
|
22 C 2 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
23 C 2 Y 2.263545 -0.608123 -0.815459 1.048309 -1.294348
|
|
24 C 2 Z -0.626536 0.646949 1.351877 1.576402 0.412397
|
|
25 C 2 XX 0.583382 -0.066847 -0.384199 0.045644 -0.099016
|
|
26 C 2 YY 0.154508 -0.141290 0.536889 0.745088 -0.479935
|
|
27 C 2 ZZ -0.737890 0.208136 -0.152690 -0.790732 0.578950
|
|
28 C 2 XY 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
29 C 2 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
30 C 2 YZ -0.079715 0.481921 0.628006 0.386676 -0.138092
|
|
31 C 3 S 0.137993 0.331463 -0.245684 -0.271651 -0.013284
|
|
32 C 3 S 0.136143 0.671720 -0.406128 -0.546901 0.012334
|
|
33 C 3 S -5.292642 -1.453032 3.849710 0.719212 2.175917
|
|
34 C 3 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
35 C 3 Y -0.097078 -0.311472 0.025623 -0.366763 0.184677
|
|
36 C 3 Z 0.218968 -0.146909 -0.207603 0.328251 0.019371
|
|
37 C 3 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
38 C 3 Y -2.263545 -0.608123 0.815459 1.048309 1.294348
|
|
39 C 3 Z -0.626536 -0.646949 1.351877 -1.576402 0.412397
|
|
40 C 3 XX 0.583382 0.066847 -0.384199 -0.045644 -0.099016
|
|
41 C 3 YY 0.154508 0.141290 0.536889 -0.745088 -0.479935
|
|
42 C 3 ZZ -0.737890 -0.208136 -0.152690 0.790732 0.578950
|
|
43 C 3 XY 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
44 C 3 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
45 C 3 YZ 0.079715 0.481921 -0.628006 0.386676 0.138092
|
|
46 C 4 S 0.111932 -0.047103 0.017891 0.384527 -0.317233
|
|
47 C 4 S 0.256986 -0.181707 -0.091904 0.794329 -0.744352
|
|
48 C 4 S 1.828320 -1.486986 -3.736002 -0.517094 -2.296763
|
|
49 C 4 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
50 C 4 Y 0.015424 -0.677122 -0.027674 -0.230048 -0.160530
|
|
51 C 4 Z -0.506840 -0.224363 -0.395679 -0.213686 -0.101027
|
|
52 C 4 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
53 C 4 Y -0.631133 -0.283857 0.308862 -0.848808 0.711296
|
|
54 C 4 Z -0.912116 0.638412 1.207156 1.224231 0.223865
|
|
55 C 4 XX -0.062375 0.373923 0.517037 0.020578 0.375563
|
|
56 C 4 YY -0.025178 -0.548175 -0.798632 -0.167282 -0.176029
|
|
57 C 4 ZZ 0.087554 0.174252 0.281594 0.146704 -0.199534
|
|
58 C 4 XY 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
59 C 4 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
60 C 4 YZ -0.186618 -0.261416 0.363594 0.128414 -0.639625
|
|
61 C 5 S 0.111932 0.047103 0.017891 -0.384527 -0.317233
|
|
62 C 5 S 0.256986 0.181707 -0.091904 -0.794329 -0.744352
|
|
63 C 5 S 1.828320 1.486986 -3.736002 0.517094 -2.296763
|
|
64 C 5 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
65 C 5 Y -0.015424 -0.677122 0.027674 -0.230048 0.160530
|
|
66 C 5 Z -0.506840 0.224363 -0.395679 0.213686 -0.101027
|
|
67 C 5 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
68 C 5 Y 0.631133 -0.283857 -0.308862 -0.848808 -0.711296
|
|
69 C 5 Z -0.912116 -0.638412 1.207156 -1.224231 0.223865
|
|
70 C 5 XX -0.062375 -0.373923 0.517037 -0.020578 0.375563
|
|
71 C 5 YY -0.025178 0.548175 -0.798632 0.167282 -0.176029
|
|
72 C 5 ZZ 0.087554 -0.174252 0.281594 -0.146704 -0.199534
|
|
73 C 5 XY 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
74 C 5 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
75 C 5 YZ 0.186618 -0.261416 -0.363594 0.128414 0.639625
|
|
76 N 6 S -0.048461 0.000000 -0.032315 0.000000 -0.607884
|
|
77 N 6 S -0.113772 0.000000 0.045464 0.000000 -1.193346
|
|
78 N 6 S -0.591472 0.000000 2.275225 0.000000 3.211586
|
|
79 N 6 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
80 N 6 Y 0.000000 0.146561 0.000000 0.230769 0.000000
|
|
81 N 6 Z 0.044187 0.000000 -0.325316 0.000000 0.139445
|
|
82 N 6 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
83 N 6 Y 0.000000 -0.551265 0.000000 -1.496193 0.000000
|
|
84 N 6 Z 0.276630 0.000000 -1.206981 0.000000 -1.153010
|
|
85 N 6 XX -0.167100 0.000000 -0.530031 0.000000 -0.512033
|
|
86 N 6 YY 0.116468 0.000000 0.253682 0.000000 0.165297
|
|
87 N 6 ZZ 0.050632 0.000000 0.276348 0.000000 0.346736
|
|
88 N 6 XY 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
89 N 6 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
90 N 6 YZ 0.000000 0.084619 0.000000 0.464482 0.000000
|
|
91 H 7 S -0.881185 0.000000 0.043380 0.000000 -0.729842
|
|
92 H 7 S 0.090632 0.000000 -0.232079 0.000000 -0.407591
|
|
93 H 7 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
94 H 7 Y 0.000000 0.265362 0.000000 -0.721708 0.000000
|
|
95 H 7 Z -0.955445 0.000000 0.214100 0.000000 -0.514710
|
|
96 H 8 S 0.164474 0.542562 -0.108195 -0.073566 0.177963
|
|
97 H 8 S -0.328737 0.351555 0.140396 -0.007919 0.311782
|
|
98 H 8 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
99 H 8 Y -0.396794 -0.508172 -0.091773 -0.185559 0.128120
|
|
100 H 8 Z -0.144851 0.206391 -0.402842 -0.509130 0.333857
|
|
101 H 9 S 0.164474 -0.542562 -0.108195 0.073566 0.177963
|
|
102 H 9 S -0.328737 -0.351555 0.140396 0.007919 0.311782
|
|
103 H 9 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
104 H 9 Y 0.396794 -0.508172 0.091773 -0.185559 -0.128120
|
|
105 H 9 Z -0.144851 -0.206391 -0.402842 0.509130 0.333857
|
|
106 H 10 S 0.148627 0.873034 0.530475 0.036351 0.782732
|
|
107 H 10 S 0.193666 0.277649 0.123615 -0.002261 0.103297
|
|
108 H 10 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
109 H 10 Y -0.132668 -0.595097 -0.171636 0.111178 -0.663474
|
|
110 H 10 Z 0.114235 -0.674251 -0.616401 -0.127232 -0.253063
|
|
111 H 11 S 0.148627 -0.873034 0.530475 -0.036351 0.782732
|
|
112 H 11 S 0.193666 -0.277649 0.123615 0.002261 0.103297
|
|
113 H 11 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
114 H 11 Y 0.132668 -0.595097 0.171636 0.111178 0.663474
|
|
115 H 11 Z 0.114235 0.674251 -0.616401 0.127232 -0.253063
|
|
|
|
106 107 108 109
|
|
3.2199 3.2723 3.3028 3.9126
|
|
A A A A
|
|
1 C 1 S 0.000000 0.007449 0.000000 -0.113797
|
|
2 C 1 S 0.000000 -0.061824 0.000000 -0.166744
|
|
3 C 1 S 0.000000 -2.093505 0.000000 1.452573
|
|
4 C 1 X 0.000000 0.000000 0.000000 0.000000
|
|
5 C 1 Y -0.315576 0.000000 -0.346718 0.000000
|
|
6 C 1 Z 0.000000 0.389232 0.000000 -0.383481
|
|
7 C 1 X 0.000000 0.000000 0.000000 0.000000
|
|
8 C 1 Y -0.051742 0.000000 -0.002309 0.000000
|
|
9 C 1 Z 0.000000 -0.288278 0.000000 0.249227
|
|
10 C 1 XX 0.000000 0.342458 0.000000 -0.261441
|
|
11 C 1 YY 0.000000 0.526229 0.000000 -1.276445
|
|
12 C 1 ZZ 0.000000 -0.868687 0.000000 1.537886
|
|
13 C 1 XY 0.000000 0.000000 0.000000 0.000000
|
|
14 C 1 XZ 0.000000 0.000000 0.000000 0.000000
|
|
15 C 1 YZ -0.395740 0.000000 0.239024 0.000000
|
|
16 C 2 S -0.091575 0.095936 -0.089798 0.127252
|
|
17 C 2 S -0.161119 0.257138 -0.244086 0.202738
|
|
18 C 2 S 0.532407 1.480076 -0.915301 -1.437258
|
|
19 C 2 X 0.000000 0.000000 0.000000 0.000000
|
|
20 C 2 Y 0.042754 0.201548 -0.297098 -0.355261
|
|
21 C 2 Z -0.367682 0.287624 0.267608 0.177984
|
|
22 C 2 X 0.000000 0.000000 0.000000 0.000000
|
|
23 C 2 Y -0.196259 -0.584409 -0.190072 0.077872
|
|
24 C 2 Z 0.108046 0.115982 -0.051650 -0.118450
|
|
25 C 2 XX -0.134482 -0.232031 0.291666 0.233759
|
|
26 C 2 YY 0.476050 0.302423 -0.502655 -0.871183
|
|
27 C 2 ZZ -0.341568 -0.070392 0.210990 0.637424
|
|
28 C 2 XY 0.000000 0.000000 0.000000 0.000000
|
|
29 C 2 XZ 0.000000 0.000000 0.000000 0.000000
|
|
30 C 2 YZ 0.185983 -0.339186 1.020072 1.246973
|
|
31 C 3 S 0.091575 0.095936 0.089798 0.127252
|
|
32 C 3 S 0.161119 0.257138 0.244086 0.202738
|
|
33 C 3 S -0.532407 1.480076 0.915301 -1.437258
|
|
34 C 3 X 0.000000 0.000000 0.000000 0.000000
|
|
35 C 3 Y 0.042754 -0.201548 -0.297098 0.355261
|
|
36 C 3 Z 0.367682 0.287624 -0.267608 0.177984
|
|
37 C 3 X 0.000000 0.000000 0.000000 0.000000
|
|
38 C 3 Y -0.196259 0.584409 -0.190072 -0.077872
|
|
39 C 3 Z -0.108046 0.115982 0.051650 -0.118450
|
|
40 C 3 XX 0.134482 -0.232031 -0.291666 0.233759
|
|
41 C 3 YY -0.476050 0.302423 0.502655 -0.871183
|
|
42 C 3 ZZ 0.341568 -0.070392 -0.210990 0.637424
|
|
43 C 3 XY 0.000000 0.000000 0.000000 0.000000
|
|
44 C 3 XZ 0.000000 0.000000 0.000000 0.000000
|
|
45 C 3 YZ 0.185983 0.339186 1.020072 -1.246973
|
|
46 C 4 S -0.090850 -0.073503 0.014353 -0.036880
|
|
47 C 4 S -0.260332 -0.242899 0.087338 -0.082810
|
|
48 C 4 S -1.265776 -1.521774 0.919663 0.630975
|
|
49 C 4 X 0.000000 0.000000 0.000000 0.000000
|
|
50 C 4 Y 0.460873 0.335068 0.403241 0.177577
|
|
51 C 4 Z -0.472304 -0.201631 0.284331 0.190534
|
|
52 C 4 X 0.000000 0.000000 0.000000 0.000000
|
|
53 C 4 Y 0.487939 0.722943 0.222753 0.193910
|
|
54 C 4 Z -0.322112 0.016322 -0.075798 -0.231681
|
|
55 C 4 XX 0.159150 0.304698 -0.298095 -0.012825
|
|
56 C 4 YY -0.727453 0.361522 0.294017 0.406579
|
|
57 C 4 ZZ 0.568303 -0.666220 0.004079 -0.393754
|
|
58 C 4 XY 0.000000 0.000000 0.000000 0.000000
|
|
59 C 4 XZ 0.000000 0.000000 0.000000 0.000000
|
|
60 C 4 YZ 0.377180 0.192630 1.133666 1.133171
|
|
61 C 5 S 0.090850 -0.073503 -0.014353 -0.036880
|
|
62 C 5 S 0.260332 -0.242899 -0.087338 -0.082810
|
|
63 C 5 S 1.265776 -1.521774 -0.919663 0.630975
|
|
64 C 5 X 0.000000 0.000000 0.000000 0.000000
|
|
65 C 5 Y 0.460873 -0.335068 0.403241 -0.177577
|
|
66 C 5 Z 0.472304 -0.201631 -0.284331 0.190534
|
|
67 C 5 X 0.000000 0.000000 0.000000 0.000000
|
|
68 C 5 Y 0.487939 -0.722943 0.222753 -0.193910
|
|
69 C 5 Z 0.322112 0.016322 0.075798 -0.231681
|
|
70 C 5 XX -0.159150 0.304698 0.298095 -0.012825
|
|
71 C 5 YY 0.727453 0.361522 -0.294017 0.406579
|
|
72 C 5 ZZ -0.568303 -0.666220 -0.004079 -0.393754
|
|
73 C 5 XY 0.000000 0.000000 0.000000 0.000000
|
|
74 C 5 XZ 0.000000 0.000000 0.000000 0.000000
|
|
75 C 5 YZ 0.377180 -0.192630 1.133666 -1.133171
|
|
76 N 6 S 0.000000 -0.367339 0.000000 0.172230
|
|
77 N 6 S 0.000000 -0.665998 0.000000 0.387855
|
|
78 N 6 S 0.000000 2.865591 0.000000 0.329255
|
|
79 N 6 X 0.000000 0.000000 0.000000 0.000000
|
|
80 N 6 Y 0.340463 0.000000 0.410531 0.000000
|
|
81 N 6 Z 0.000000 0.022810 0.000000 -0.080048
|
|
82 N 6 X 0.000000 0.000000 0.000000 0.000000
|
|
83 N 6 Y 1.484266 0.000000 0.148265 0.000000
|
|
84 N 6 Z 0.000000 -0.521859 0.000000 0.261322
|
|
85 N 6 XX 0.000000 -0.457511 0.000000 -0.087279
|
|
86 N 6 YY 0.000000 1.084515 0.000000 0.785697
|
|
87 N 6 ZZ 0.000000 -0.627003 0.000000 -0.698417
|
|
88 N 6 XY 0.000000 0.000000 0.000000 0.000000
|
|
89 N 6 XZ 0.000000 0.000000 0.000000 0.000000
|
|
90 N 6 YZ -1.293395 0.000000 -0.106382 0.000000
|
|
91 H 7 S 0.000000 0.892640 0.000000 -1.155253
|
|
92 H 7 S 0.000000 0.158248 0.000000 -0.053019
|
|
93 H 7 X 0.000000 0.000000 0.000000 0.000000
|
|
94 H 7 Y -0.144995 0.000000 0.197053 0.000000
|
|
95 H 7 Z 0.000000 0.618845 0.000000 -0.688253
|
|
96 H 8 S -0.193893 -0.427089 1.009854 1.106808
|
|
97 H 8 S -0.036559 0.024638 0.196432 0.079643
|
|
98 H 8 X 0.000000 0.000000 0.000000 0.000000
|
|
99 H 8 Y 0.053965 0.266337 -0.667880 -0.559669
|
|
100 H 8 Z -0.265072 -0.206270 0.203308 0.319312
|
|
101 H 9 S 0.193893 -0.427089 -1.009854 1.106808
|
|
102 H 9 S 0.036559 0.024638 -0.196432 0.079643
|
|
103 H 9 X 0.000000 0.000000 0.000000 0.000000
|
|
104 H 9 Y 0.053965 -0.266337 -0.667880 0.559669
|
|
105 H 9 Z 0.265072 -0.206270 -0.203308 0.319312
|
|
106 H 10 S 0.115375 -0.054156 -1.036525 -0.761057
|
|
107 H 10 S -0.002175 -0.025049 -0.223347 -0.077613
|
|
108 H 10 X 0.000000 0.000000 0.000000 0.000000
|
|
109 H 10 Y 0.130303 -0.202221 0.689751 0.367842
|
|
110 H 10 Z -0.284428 0.270361 0.246572 0.227037
|
|
111 H 11 S -0.115375 -0.054156 1.036525 -0.761057
|
|
112 H 11 S 0.002175 -0.025049 0.223347 -0.077613
|
|
113 H 11 X 0.000000 0.000000 0.000000 0.000000
|
|
114 H 11 Y 0.130303 0.202221 0.689751 -0.367842
|
|
115 H 11 Z 0.284428 0.270361 -0.246572 0.227037
|
|
...... END OF RHF CALCULATION ......
|
|
STEP CPU TIME = 2.09 TOTAL CPU TIME = 5.0 ( 0.1 MIN)
|
|
TOTAL WALL CLOCK TIME= 5.3 SECONDS, CPU UTILIZATION IS 94.89%
|
|
|
|
----------------------------------------------------------------
|
|
PROPERTY VALUES FOR THE RHF SELF-CONSISTENT FIELD WAVEFUNCTION
|
|
----------------------------------------------------------------
|
|
|
|
---------------------------------------
|
|
MULLIKEN AND LOWDIN POPULATION ANALYSES
|
|
---------------------------------------
|
|
|
|
----- POPULATIONS IN EACH AO -----
|
|
MULLIKEN LOWDIN
|
|
1 C 1 S 2.00423 1.86609
|
|
2 C 1 S 0.66963 0.48082
|
|
3 C 1 S 0.41506 0.26737
|
|
4 C 1 X 0.49353 0.43898
|
|
5 C 1 Y 0.76840 0.67314
|
|
6 C 1 Z 0.73278 0.64543
|
|
7 C 1 X 0.40581 0.43584
|
|
8 C 1 Y 0.19432 0.29462
|
|
9 C 1 Z 0.17053 0.35307
|
|
10 C 1 XX 0.02403 0.08444
|
|
11 C 1 YY 0.01295 0.19427
|
|
12 C 1 ZZ 0.01660 0.19242
|
|
13 C 1 XY 0.00637 0.03821
|
|
14 C 1 XZ 0.02408 0.01020
|
|
15 C 1 YZ 0.00000 0.05703
|
|
16 C 2 S 2.00442 1.86746
|
|
17 C 2 S 0.65747 0.47812
|
|
18 C 2 S 0.47223 0.27044
|
|
19 C 2 X 0.54925 0.49411
|
|
20 C 2 Y 0.72979 0.64139
|
|
21 C 2 Z 0.74831 0.66341
|
|
22 C 2 X 0.46891 0.47733
|
|
23 C 2 Y 0.21923 0.34014
|
|
24 C 2 Z 0.19855 0.31039
|
|
25 C 2 XX 0.02241 0.08576
|
|
26 C 2 YY 0.00922 0.18647
|
|
27 C 2 ZZ 0.00770 0.19032
|
|
28 C 2 XY 0.01061 0.01439
|
|
29 C 2 XZ 0.02699 0.02425
|
|
30 C 2 YZ 0.00000 0.07236
|
|
31 C 3 S 2.00442 1.86746
|
|
32 C 3 S 0.65747 0.47812
|
|
33 C 3 S 0.47223 0.27044
|
|
34 C 3 X 0.54925 0.49411
|
|
35 C 3 Y 0.72979 0.64139
|
|
36 C 3 Z 0.74831 0.66341
|
|
37 C 3 X 0.46891 0.47733
|
|
38 C 3 Y 0.21923 0.34014
|
|
39 C 3 Z 0.19855 0.31039
|
|
40 C 3 XX 0.02241 0.08576
|
|
41 C 3 YY 0.00922 0.18647
|
|
42 C 3 ZZ 0.00770 0.19032
|
|
43 C 3 XY 0.01061 0.01439
|
|
44 C 3 XZ 0.02699 0.02425
|
|
45 C 3 YZ 0.00000 0.07236
|
|
46 C 4 S 2.00400 1.87034
|
|
47 C 4 S 0.67449 0.48702
|
|
48 C 4 S 0.36274 0.26788
|
|
49 C 4 X 0.50157 0.45276
|
|
50 C 4 Y 0.71834 0.63522
|
|
51 C 4 Z 0.75110 0.66292
|
|
52 C 4 X 0.39612 0.42651
|
|
53 C 4 Y 0.16557 0.31173
|
|
54 C 4 Z 0.12580 0.30482
|
|
55 C 4 XX 0.02865 0.08398
|
|
56 C 4 YY 0.01385 0.19760
|
|
57 C 4 ZZ 0.01285 0.20016
|
|
58 C 4 XY 0.01520 0.02383
|
|
59 C 4 XZ 0.04327 0.03350
|
|
60 C 4 YZ 0.00000 0.09773
|
|
61 C 5 S 2.00400 1.87034
|
|
62 C 5 S 0.67449 0.48702
|
|
63 C 5 S 0.36274 0.26788
|
|
64 C 5 X 0.50157 0.45276
|
|
65 C 5 Y 0.71834 0.63522
|
|
66 C 5 Z 0.75110 0.66292
|
|
67 C 5 X 0.39612 0.42651
|
|
68 C 5 Y 0.16557 0.31173
|
|
69 C 5 Z 0.12580 0.30482
|
|
70 C 5 XX 0.02865 0.08398
|
|
71 C 5 YY 0.01385 0.19760
|
|
72 C 5 ZZ 0.01285 0.20016
|
|
73 C 5 XY 0.01520 0.02383
|
|
74 C 5 XZ 0.04327 0.03350
|
|
75 C 5 YZ 0.00000 0.09773
|
|
76 N 6 S 2.00389 1.89390
|
|
77 N 6 S 0.77318 0.56198
|
|
78 N 6 S 0.78272 0.38806
|
|
79 N 6 X 0.59747 0.54489
|
|
80 N 6 Y 0.73934 0.65982
|
|
81 N 6 Z 0.95549 0.90783
|
|
82 N 6 X 0.51490 0.53182
|
|
83 N 6 Y 0.29730 0.38199
|
|
84 N 6 Z 0.64294 0.61875
|
|
85 N 6 XX 0.00545 0.14359
|
|
86 N 6 YY 0.00709 0.19291
|
|
87 N 6 ZZ 0.00724 0.16248
|
|
88 N 6 XY 0.00677 0.01603
|
|
89 N 6 XZ 0.02021 0.00673
|
|
90 N 6 YZ 0.00000 0.03729
|
|
91 H 7 S 0.76110 0.60417
|
|
92 H 7 S 0.17209 0.24065
|
|
93 H 7 X 0.00517 0.01541
|
|
94 H 7 Y 0.00398 0.01517
|
|
95 H 7 Z 0.02272 0.04192
|
|
96 H 8 S 0.76005 0.59643
|
|
97 H 8 S 0.17973 0.24280
|
|
98 H 8 X 0.00597 0.01874
|
|
99 H 8 Y 0.01843 0.03494
|
|
100 H 8 Z 0.00783 0.02048
|
|
101 H 9 S 0.76005 0.59643
|
|
102 H 9 S 0.17973 0.24280
|
|
103 H 9 X 0.00597 0.01874
|
|
104 H 9 Y 0.01843 0.03494
|
|
105 H 9 Z 0.00783 0.02048
|
|
106 H 10 S 0.76547 0.60601
|
|
107 H 10 S 0.16422 0.24040
|
|
108 H 10 X 0.00490 0.01553
|
|
109 H 10 Y 0.01665 0.03230
|
|
110 H 10 Z 0.00941 0.02140
|
|
111 H 11 S 0.76547 0.60601
|
|
112 H 11 S 0.16422 0.24040
|
|
113 H 11 X 0.00490 0.01553
|
|
114 H 11 Y 0.01665 0.03230
|
|
115 H 11 Z 0.00941 0.02140
|
|
|
|
----- MULLIKEN ATOMIC OVERLAP POPULATIONS -----
|
|
(OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2)
|
|
|
|
1 2 3 4 5
|
|
|
|
1 4.6309541
|
|
2 0.5463853 4.8188504
|
|
3 0.5463853 -0.0449162 4.8188504
|
|
4 -0.0605778 0.5447348 -0.0305402 4.5171495
|
|
5 -0.0605778 -0.0305402 0.5447348 -0.1097098 4.5171495
|
|
6 -0.0348806 -0.0471196 -0.0471196 0.5449881 0.5449881
|
|
7 0.4294075 -0.0370384 -0.0370384 0.0052126 0.0052126
|
|
8 -0.0338128 0.4166134 0.0061176 -0.0292085 -0.0001816
|
|
9 -0.0338128 0.0061176 0.4166134 -0.0001816 -0.0292085
|
|
10 0.0044264 -0.0479828 -0.0000256 0.4283910 0.0033135
|
|
11 0.0044264 -0.0000256 -0.0479828 0.0033135 0.4283910
|
|
|
|
6 7 8 9 10
|
|
|
|
6 6.4316184
|
|
7 -0.0007371 0.6171340
|
|
8 0.0044881 -0.0083804 0.6222789
|
|
9 0.0044881 -0.0083804 -0.0001101 0.6222789
|
|
10 -0.0233615 -0.0001634 -0.0058506 0.0000564 0.6021814
|
|
11 -0.0233615 -0.0001634 0.0000564 -0.0058506 -0.0003349
|
|
|
|
11
|
|
|
|
11 0.6021814
|
|
|
|
TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS
|
|
ATOM MULL.POP. CHARGE LOW.POP. CHARGE
|
|
1 C 5.938323 0.061677 6.031923 -0.031923
|
|
2 C 6.125079 -0.125079 6.116330 -0.116330
|
|
3 C 6.125079 -0.125079 6.116330 -0.116330
|
|
4 C 5.813572 0.186428 6.055984 -0.055984
|
|
5 C 5.813572 0.186428 6.055984 -0.055984
|
|
6 N 7.353991 -0.353991 7.048058 -0.048058
|
|
7 H 0.965065 0.034935 0.917321 0.082679
|
|
8 H 0.972010 0.027990 0.913394 0.086606
|
|
9 H 0.972010 0.027990 0.913394 0.086606
|
|
10 H 0.960650 0.039350 0.915641 0.084359
|
|
11 H 0.960650 0.039350 0.915641 0.084359
|
|
|
|
MULLIKEN SPHERICAL HARMONIC POPULATIONS
|
|
ATOM S P D F G H I TOTAL
|
|
1 C 3.09 2.77 0.08 0.00 0.00 0.00 0.00 5.94
|
|
2 C 3.13 2.91 0.08 0.00 0.00 0.00 0.00 6.13
|
|
3 C 3.13 2.91 0.08 0.00 0.00 0.00 0.00 6.13
|
|
4 C 3.04 2.66 0.11 0.00 0.00 0.00 0.00 5.81
|
|
5 C 3.04 2.66 0.11 0.00 0.00 0.00 0.00 5.81
|
|
6 N 3.56 3.75 0.05 0.00 0.00 0.00 0.00 7.35
|
|
7 H 0.93 0.03 0.00 0.00 0.00 0.00 0.00 0.97
|
|
8 H 0.94 0.03 0.00 0.00 0.00 0.00 0.00 0.97
|
|
9 H 0.94 0.03 0.00 0.00 0.00 0.00 0.00 0.97
|
|
10 H 0.93 0.03 0.00 0.00 0.00 0.00 0.00 0.96
|
|
11 H 0.93 0.03 0.00 0.00 0.00 0.00 0.00 0.96
|
|
|
|
-------------------------------
|
|
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 1.389 1.456 1 3 1.389 1.456 1 6 2.801 0.064
|
|
1 7 1.081 0.981 2 4 1.391 1.441 2 5 2.716 0.085
|
|
2 8 1.080 0.977 3 4 2.716 0.085 3 5 1.391 1.441
|
|
3 9 1.080 0.977 4 6 1.337 1.494 4 10 1.082 0.987
|
|
5 6 1.337 1.494 5 11 1.082 0.987
|
|
|
|
TOTAL BONDED FREE
|
|
ATOM VALENCE VALENCE VALENCE
|
|
1 C 3.948 3.948 -0.000
|
|
2 C 3.979 3.979 -0.000
|
|
3 C 3.979 3.979 0.000
|
|
4 C 3.991 3.991 0.000
|
|
5 C 3.991 3.991 -0.000
|
|
6 N 3.102 3.102 0.000
|
|
7 H 0.981 0.981 0.000
|
|
8 H 0.987 0.987 -0.000
|
|
9 H 0.987 0.987 0.000
|
|
10 H 0.987 0.987 -0.000
|
|
11 H 0.987 0.987 0.000
|
|
|
|
---------------------
|
|
ELECTROSTATIC MOMENTS
|
|
---------------------
|
|
|
|
POINT 1 X Y Z (BOHR) CHARGE
|
|
0.000000 0.000000 -0.000000 -0.00 (A.U.)
|
|
DX DY DZ /D/ (DEBYE)
|
|
0.000000 -0.000000 -2.208720 2.208720
|
|
...... END OF PROPERTY EVALUATION ......
|
|
STEP CPU TIME = 0.03 TOTAL CPU TIME = 5.0 ( 0.1 MIN)
|
|
TOTAL WALL CLOCK TIME= 5.3 SECONDS, CPU UTILIZATION IS 94.92%
|
|
|
|
---------------------------
|
|
COUPLED CLUSTER CALCULATION
|
|
---------------------------
|
|
CCTYP =CR-CCL
|
|
TOTAL NUMBER OF MOS = 109
|
|
NUMBER OF OCCUPIED MOS = 21
|
|
NUMBER OF FROZEN CORE MOS = 6
|
|
NUMBER OF FROZEN VIRTUAL MOS = 0
|
|
MAXIMUM CC ITERATIONS = 30
|
|
MAXIMUM DIIS ITERATIONS = 5
|
|
CONVERGENCE CRITERION FOR CC = 7
|
|
AMPLITUDE ACCURACY THRESHOLD = 0.0E+00
|
|
|
|
--------------------------------------------
|
|
PARTIAL TWO ELECTRON INTEGRAL TRANSFORMATION
|
|
--------------------------------------------
|
|
|
|
NUMBER OF CORE MOLECULAR ORBITALS = 6
|
|
NUMBER OF OCCUPIED MOLECULAR ORBITALS = 109
|
|
TOTAL NUMBER OF MOLECULAR ORBITALS = 109
|
|
TOTAL NUMBER OF ATOMIC ORBITALS = 115
|
|
THRESHOLD FOR KEEPING TRANSFORMED 2E- INTEGRALS = 1.000E-09
|
|
AO INTEGRALS WILL BE READ IN FROM DISK...
|
|
EVALUATING THE FROZEN CORE ENERGY...
|
|
----- FROZEN CORE ENERGY = -308.3550532768
|
|
|
|
PLAN A: REQUIREMENTS FOR FULLY IN-MEMORY TRANSFORMATION:
|
|
# OF WORDS AVAILABLE = 400000000
|
|
# OF WORDS NEEDED = 79132507
|
|
|
|
CHOOSING IN MEMORY PARTIAL TRANSFORMATION...
|
|
TOTAL NUMBER OF TRANSFORMED 2E- INTEGRALS KEPT = 3732733
|
|
... END OF INTEGRAL TRANSFORMATION ...
|
|
STEP CPU TIME = 7.61 TOTAL CPU TIME = 12.6 ( 0.2 MIN)
|
|
TOTAL WALL CLOCK TIME= 13.0 SECONDS, CPU UTILIZATION IS 97.53%
|
|
|
|
CCTYP=CR-CCL CALCULATION REQUIRES CONVERGED GROUND STATE CCSD AMPLTUDES.
|
|
|
|
-----------------------
|
|
COUPLED-CLUSTER PROGRAM
|
|
-----------------------
|
|
|
|
-------------------------------------------------------
|
|
P.PIECUCH, S.A.KUCHARSKI, M.WLOCH, K.KOWALSKI, M.MUSIAL
|
|
-------------------------------------------------------
|
|
|
|
*****************************************************************
|
|
THE FOLLOWING PAPERS SHOULD BE CITED WHEN USING COUPLED-CLUSTER
|
|
OPTIONS:
|
|
|
|
CCTYP = LCCD, CCD, CCSD, CCSD(T)
|
|
P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL,
|
|
COMP. PHYS. COMMUN. 149, 71-96 (2002).
|
|
|
|
CCTYP = R-CC, CR-CC, CCSD(TQ), CR-CC(Q)
|
|
P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL,
|
|
COMP. PHYS. COMMUN. 149, 71-96 (2002);
|
|
K. KOWALSKI AND P. PIECUCH, J. CHEM. PHYS. 113, 18-35 (2000);
|
|
K. KOWALSKI AND P. PIECUCH, J. CHEM. PHYS. 113, 5644-5652 (2000).
|
|
|
|
CCTYP = EOM-CCSD, CR-EOM
|
|
P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL,
|
|
COMP. PHYS. COMMUN. 149, 71-96 (2002);
|
|
K. KOWALSKI AND P. PIECUCH, J. CHEM. PHYS. 120, 1715-1738 (2004);
|
|
M. WLOCH, J.R. GOUR, K. KOWALSKI, AND P. PIECUCH,
|
|
J. CHEM. PHYS. 122, 214107-1 - 214107-15 (2005).
|
|
|
|
CCTYP = CR-CCL
|
|
P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL,
|
|
COMP. PHYS. COMMUN. 149, 71-96 (2002);
|
|
P. PIECUCH AND M. WLOCH, J. CHEM. PHYS. 123,
|
|
224105-1 - 224105-10 (2005).
|
|
|
|
CCTYP = CR-EOML
|
|
P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL,
|
|
COMP. PHYS. COMMUN. 149, 71-96 (2002);
|
|
P. PIECUCH, J. R. GOUR, AND M. WLOCH,
|
|
INT. J. QUANTUM CHEM. 109, 3268-3304 (2009);
|
|
K. KOWALSKI AND P. PIECUCH,
|
|
J. CHEM. PHYS. 120, 1715-1738 (2004).
|
|
|
|
IN ADDITION, THE USE OF CCPRP=.TRUE. IN $CCINP AND/OR THE USE
|
|
OF CCPRPE=.TRUE. IN $EOMINP SHOULD REFERENCE
|
|
|
|
M. WLOCH, J.R. GOUR, K. KOWALSKI, AND P. PIECUCH,
|
|
J. CHEM. PHYS. 122, 214107-1 - 214107-15 (2005).
|
|
*****************************************************************
|
|
|
|
|
|
THE FOLLOWING CALCULATIONS WILL BE PERFORMED:
|
|
CCSD
|
|
|
|
THE FOLLOWING ENERGY WILL BE CONSIDERED THE HIGHEST LEVEL: CCSD
|
|
THE AVAILABLE REPLICATED MEMORY IS 400000000 WORDS.
|
|
CONVERGENCE THRESHOLD: 1.0E-07
|
|
MAXIMUM NUMBER OF ITERATIONS: 30
|
|
|
|
MEMORY TO BE USED IN CC INTEGRAL SORTING IS 60681008 WORDS.
|
|
THE MINIMUM MEMORY TO ACCOMPLISH SORTING IS 10933552 WORDS.
|
|
3732733 NON-ZERO TRANSFORMED 2E- INTEGRALS WERE SORTED INTO FILE 72:
|
|
2174 [IJ|KL] TYPE, 43582 [AJ|KL] TYPE,
|
|
126158 [AB|IJ] TYPE, 231695 [IA|BJ] TYPE,
|
|
1349058 [AB|CI] TYPE, 1980066 [AB|CD] TYPE.
|
|
TRANSFORMED INTEGRAL FILE 9 WAS READ 3 TIMES.
|
|
....... DONE WITH CC INTEGRAL PREPARATION .......
|
|
STEP CPU TIME = 2.00 TOTAL CPU TIME = 14.7 ( 0.2 MIN)
|
|
TOTAL WALL CLOCK TIME= 15.0 SECONDS, CPU UTILIZATION IS 97.80%
|
|
|
|
MEMORY REQUIRED FOR THE CCSD ITERATIONS IS 18232706 WORDS.
|
|
ITER: 1 CCSD CORR. ENERGY: -0.8113293656 CONV.: 1.5050E-02
|
|
ITER: 2 CCSD CORR. ENERGY: -0.8305756129 CONV.: -9.3111E-03
|
|
ITER: 3 CCSD CORR. ENERGY: -0.8321242679 CONV.: -2.8614E-03
|
|
ITER: 4 CCSD CORR. ENERGY: -0.8341957750 CONV.: 1.8891E-02
|
|
ITER: 5 CCSD CORR. ENERGY: -0.8342783438 CONV.: 1.8640E-02
|
|
ITER: 6 CCSD CORR. ENERGY: -0.8355121132 CONV.: 1.5075E-02
|
|
ITER: 7 CCSD CORR. ENERGY: -0.8396166999 CONV.: 2.9824E-03
|
|
ITER: 8 CCSD CORR. ENERGY: -0.8406542894 CONV.: -5.8340E-04
|
|
ITER: 9 CCSD CORR. ENERGY: -0.8406849246 CONV.: 1.6490E-04
|
|
ITER: 10 CCSD CORR. ENERGY: -0.8407021589 CONV.: -4.6394E-05
|
|
ITER: 11 CCSD CORR. ENERGY: -0.8406992197 CONV.: 1.7884E-05
|
|
ITER: 12 CCSD CORR. ENERGY: -0.8407014316 CONV.: -4.1910E-06
|
|
ITER: 13 CCSD CORR. ENERGY: -0.8407011548 CONV.: -1.5573E-06
|
|
ITER: 14 CCSD CORR. ENERGY: -0.8407012538 CONV.: -6.3795E-07
|
|
ITER: 15 CCSD CORR. ENERGY: -0.8407013318 CONV.: -3.1790E-07
|
|
ITER: 16 CCSD CORR. ENERGY: -0.8407013481 CONV.: -1.1950E-07
|
|
ITER: 17 CCSD CORR. ENERGY: -0.8407013560 CONV.: -3.2008E-08
|
|
ITER: 18 CCSD CORR. ENERGY: -0.8407013561 CONV.: -3.2008E-08
|
|
|
|
THE CCSD ITERATIONS HAVE CONVERGED
|
|
|
|
MBPT(2) CORRELATION ENERGY: -0.8074718221
|
|
CCSD CORRELATION ENERGY: -0.8407013561
|
|
|
|
T1 DIAGNOSTIC = 0.01152755
|
|
NORM OF THE T1 VECTOR= 0.06313901
|
|
NORM OF THE T2 VECTOR= 0.51688161
|
|
|
|
THE FIVE LARGEST T1 AMPLITUDES ARE:
|
|
T1 AMPLITUDE IS 0.023904 FOR I= 21 -> A= 39
|
|
T1 AMPLITUDE IS -0.019202 FOR I= 20 -> A= 43
|
|
T1 AMPLITUDE IS -0.018876 FOR I= 20 -> A= 22
|
|
T1 AMPLITUDE IS 0.017632 FOR I= 21 -> A= 23
|
|
T1 AMPLITUDE IS -0.015244 FOR I= 17 -> A= 37
|
|
|
|
THE FIVE LARGEST SPIN-UNIQUE T2 AMPLITUDES ARE:
|
|
T2 AMPLITUDE IS -0.089796 FOR I,J= 21 21 -> A,B= 23 23
|
|
T2 AMPLITUDE IS -0.088799 FOR I,J= 20 20 -> A,B= 22 22
|
|
T2 AMPLITUDE IS 0.050352 FOR I,J= 20 21 -> A,B= 23 22
|
|
T2 AMPLITUDE IS -0.039766 FOR I,J= 17 20 -> A,B= 22 29
|
|
T2 AMPLITUDE IS -0.038000 FOR I,J= 21 21 -> A,B= 22 22
|
|
PRINTED T2(I-ALPHA,J-BETA -> A-ALPHA,B-BETA) VALUES
|
|
EQUAL T2(J-ALPHA,I-BETA -> B-ALPHA,A-BETA) AMPLITUDES.
|
|
|
|
....... DONE WITH CC AMPLITUDE ITERATIONS .......
|
|
STEP CPU TIME = 80.86 TOTAL CPU TIME = 95.5 ( 1.6 MIN)
|
|
TOTAL WALL CLOCK TIME= 96.2 SECONDS, CPU UTILIZATION IS 99.31%
|
|
|
|
SUMMARY OF RESULTS
|
|
|
|
REFERENCE ENERGY: -246.7151847072
|
|
MBPT(2) ENERGY: -247.5226565293 CORR.E= -0.8074718221
|
|
CCSD ENERGY: -247.5558860633 CORR.E= -0.8407013561
|
|
|
|
THE GROUND STATE CCSD HAS CONVERGED, NOW ENTERING THE EOMCCSD PROGRAM TO
|
|
CALCULATE EXCITED STATE(S) AND/OR PROPERTIES AND/OR CR-CC(2,3) ENERGIES...
|
|
|
|
|
|
--------------------------
|
|
EQUATION-OF-MOTION PROGRAM
|
|
--------------------------
|
|
|
|
-------------------------------------------------------
|
|
K.KOWALSKI, M.WLOCH, P.PIECUCH, S.A.KUCHARSKI, M.MUSIAL
|
|
-------------------------------------------------------
|
|
|
|
CARRYING OUT CR-CCL CALCULATION.
|
|
MEMORY REQUIRED FOR EOMCCSD INTERMEDIATES (INTQUA ) IS 12647272 WORDS.
|
|
MEMORY REQUIRED FOR EOMCCSD INTERMEDIATES (INTRIPL) IS 22869352 WORDS.
|
|
MEMORY REQUIRED FOR EOMCCSD INTERMEDIATES (INTRIP ) IS 12944272 WORDS.
|
|
THERE IS ENOUGH MEMORY TO RUN THE MORE EFFICIENT INTRIPL INSTEAD OF INTRIP.
|
|
MEMORY REQUIRED FOR EOMCCSD INTERMEDIATES (INTRIH ) IS 13241272 WORDS.
|
|
MEMORY USAGE BY WDEX: 12647272 NEEDED, 399999897 AVAILABLE
|
|
MEMORY USAGE BY INTQUAT2: 16132072 NEEDED, 399999897 AVAILABLE
|
|
MEMORY USAGE BY BAR3: 3872880 NEEDED, 399999897 AVAILABLE
|
|
MEMORY USAGE BY DENR3: 2501147 NEEDED, 399999897 AVAILABLE
|
|
MEMORY USAGE BY DENCI3: 2493075 NEEDED, 399999897 AVAILABLE
|
|
MEMORY USAGE BY EXTIB: 5228520 NEEDED, 399999897 AVAILABLE
|
|
MEMORY USAGE BY LAMBDIIS: 24857163 NEEDED, 399999897 AVAILABLE
|
|
|
|
SOLVING FOR THE GROUND STATE'S LAMBDA VECTOR (LEFT EIGENSTATE) USING DIIS
|
|
|
|
ITR CONVERG.
|
|
1 0.030363070
|
|
2 0.005735557
|
|
3 0.002053639
|
|
4 0.000628920
|
|
5 0.000264840
|
|
6 0.000128739
|
|
7 0.000043287
|
|
8 0.000009834
|
|
9 0.000003703
|
|
10 0.000001840
|
|
11 0.000000572
|
|
12 0.000000197
|
|
13 0.000000070
|
|
SYMMETRY OF THE GROUND STATE LEFT EIGENSTATE: A
|
|
THE LARGEST LA1 AND LA2 AMPLITUDES FOR THIS ROOT ARE
|
|
LA2= -0.0834318327 FOR I,J -> A,B = 14 14 16 16
|
|
LA2= -0.0847529235 FOR I,J -> A,B = 15 15 17 17
|
|
MEMORY USAGE BY DAVPR: 17882217 NEEDED, 399999897 AVAILABLE
|
|
MEMORY USAGE BY D.M. CALC.: 7781046 NEEDED, 399999897 AVAILABLE
|
|
|
|
|
|
GROUND STATE CCSD PROPERTIES
|
|
----------------------------
|
|
|
|
X-COMPONENT Y-COMPONENT Z-COMPONENT
|
|
----------- ----------- -----------
|
|
---------------------------------------------------------------------
|
|
CCSD DIPOLE MOM. 0.000000000 -0.000000000 -0.802781546
|
|
---------------------------------------------------------------------
|
|
THE LEFT/RIGHT NATURAL ORBITALS HAVE OCCUPATION NUMBERS
|
|
1.9810 1.9770 1.9751 1.9684 1.9678 1.9658 1.9580 1.9613 1.9597 1.9600
|
|
1.9461 1.9548 1.9534 1.9174 1.9152 0.0735 0.0665 0.0243 0.0207 0.0199
|
|
0.0192 0.0001 0.0379 0.0281 0.0255 0.0254 0.0296 0.0107 0.0230 0.0108
|
|
0.0075 0.0075 0.0082 0.0089 0.0082 0.0078 0.0072 0.0125 0.0174 0.0010
|
|
0.0002 0.0036 0.0002 0.0002 0.0163 0.0001 0.0084 0.0065 0.0031 0.0032
|
|
0.0032 0.0083 0.0035 0.0054 0.0051 0.0044 0.0050 0.0034 0.0002 0.0058
|
|
0.0059 0.0025 0.0011 0.0019 0.0004 0.0020 0.0016 0.0036 0.0011 0.0012
|
|
0.0010 0.0002 0.0020 0.0012 0.0009 0.0007 0.0001 0.0001 0.0015 0.0008
|
|
0.0011 0.0022 0.0016 0.0016 0.0006 0.0006 0.0006 0.0010 0.0013 0.0008
|
|
0.0005 0.0006 0.0001 0.0008 0.0005 0.0005 0.0002 0.0004 0.0004 0.0025
|
|
0.0003 0.0003 0.0030
|
|
THERE ARE 12.00 UNCORRELATED E- IN FILLED ORBITALS
|
|
THERE ARE 29.36 REAL E- IN PRINCIPAL NATURAL ORBITALS ( 0.0 IMAG. E-)
|
|
THERE ARE 0.64 REAL E- IN SECONDARY NATURAL ORBITALS ( 0.0 IMAG. E-)
|
|
SAVING DENSITY MATRIX FOR STATE IROOT= 1 0 FOR PROPERTIES.
|
|
|
|
RIGHT EOM-CC NATURAL ORBITALS
|
|
-----------------------------
|
|
NOTE: LEFT NATURAL ORBITALS ARE NOT IDENTICAL TO THE RIGHT,
|
|
BUT ARE NOT PRINTED OUT.
|
|
|
|
1 2 3 4 5
|
|
2.0000 2.0000 2.0000 2.0000 2.0000
|
|
A A A A A
|
|
1 C 1 S -0.000215 0.000000 0.000559 1.000945 0.000000
|
|
2 C 1 S -0.000378 0.000000 -0.000316 0.004393 0.000000
|
|
3 C 1 S 0.005088 0.000000 0.006383 -0.009324 0.000000
|
|
4 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
5 C 1 Y 0.000000 -0.000025 0.000000 0.000000 0.000091
|
|
6 C 1 Z -0.000063 0.000000 0.000055 -0.000091 0.000000
|
|
7 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
8 C 1 Y 0.000000 -0.002371 0.000000 0.000000 -0.001831
|
|
9 C 1 Z 0.002388 0.000000 0.003138 -0.001561 0.000000
|
|
10 C 1 XX -0.000101 0.000000 -0.000275 -0.000643 0.000000
|
|
11 C 1 YY -0.000048 0.000000 0.000110 0.000139 0.000000
|
|
12 C 1 ZZ 0.000149 0.000000 0.000165 0.000504 0.000000
|
|
13 C 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
14 C 1 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
15 C 1 YZ 0.000000 -0.000122 0.000000 0.000000 0.000148
|
|
16 C 2 S 0.000111 -0.013162 0.012927 0.033925 -0.708566
|
|
17 C 2 S 0.000173 0.000156 0.000164 -0.000161 -0.003299
|
|
18 C 2 S -0.004080 -0.001784 -0.004098 0.001713 0.006908
|
|
19 C 2 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
20 C 2 Y 0.000031 0.000043 -0.000019 0.000052 -0.000002
|
|
21 C 2 Z -0.000092 0.000049 -0.000065 0.000019 0.000035
|
|
22 C 2 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
23 C 2 Y 0.002853 -0.000909 0.003141 -0.001324 -0.001439
|
|
24 C 2 Z -0.000885 -0.002863 -0.000532 -0.000531 0.000098
|
|
25 C 2 XX 0.000019 -0.000252 0.000385 0.000339 0.000365
|
|
26 C 2 YY 0.000009 0.000117 -0.000156 -0.000247 -0.000211
|
|
27 C 2 ZZ -0.000028 0.000135 -0.000229 -0.000092 -0.000154
|
|
28 C 2 XY 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
29 C 2 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
30 C 2 YZ 0.000232 0.000001 -0.000013 0.000000 0.000094
|
|
31 C 3 S 0.000111 0.013162 0.012927 0.033925 0.708566
|
|
32 C 3 S 0.000173 -0.000156 0.000164 -0.000161 0.003299
|
|
33 C 3 S -0.004080 0.001784 -0.004098 0.001713 -0.006908
|
|
34 C 3 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
35 C 3 Y -0.000031 0.000043 0.000019 -0.000052 -0.000002
|
|
36 C 3 Z -0.000092 -0.000049 -0.000065 0.000019 -0.000035
|
|
37 C 3 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
38 C 3 Y -0.002853 -0.000909 -0.003141 0.001324 -0.001439
|
|
39 C 3 Z -0.000885 0.002863 -0.000532 -0.000531 -0.000098
|
|
40 C 3 XX 0.000019 0.000252 0.000385 0.000339 -0.000365
|
|
41 C 3 YY 0.000009 -0.000117 -0.000156 -0.000247 0.000211
|
|
42 C 3 ZZ -0.000028 -0.000135 -0.000229 -0.000092 0.000154
|
|
43 C 3 XY 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
44 C 3 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
45 C 3 YZ -0.000232 0.000001 0.000013 -0.000000 0.000094
|
|
46 C 4 S 0.000140 -0.708517 0.708306 -0.001237 0.013563
|
|
47 C 4 S 0.000118 -0.003123 0.002793 -0.000102 0.000214
|
|
48 C 4 S 0.004523 0.005729 -0.000633 0.000508 -0.001643
|
|
49 C 4 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
50 C 4 Y 0.000015 0.000267 -0.000348 -0.000003 0.000035
|
|
51 C 4 Z -0.000017 -0.000174 0.000227 0.000010 -0.000025
|
|
52 C 4 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
53 C 4 Y -0.002853 0.000412 -0.002644 -0.000025 0.000557
|
|
54 C 4 Z -0.000733 -0.003200 -0.000752 -0.000412 0.000669
|
|
55 C 4 XX 0.000122 0.000457 -0.000723 -0.000106 -0.000269
|
|
56 C 4 YY -0.000223 -0.000160 0.000451 0.000034 0.000089
|
|
57 C 4 ZZ 0.000101 -0.000297 0.000272 0.000073 0.000180
|
|
58 C 4 XY 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
59 C 4 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
60 C 4 YZ 0.000619 0.000065 -0.000122 0.000080 0.000045
|
|
61 C 5 S 0.000140 0.708517 0.708306 -0.001237 -0.013563
|
|
62 C 5 S 0.000118 0.003123 0.002793 -0.000102 -0.000214
|
|
63 C 5 S 0.004523 -0.005729 -0.000633 0.000508 0.001643
|
|
64 C 5 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
65 C 5 Y -0.000015 0.000267 0.000348 0.000003 0.000035
|
|
66 C 5 Z -0.000017 0.000174 0.000227 0.000010 0.000025
|
|
67 C 5 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
68 C 5 Y 0.002853 0.000412 0.002644 0.000025 0.000557
|
|
69 C 5 Z -0.000733 0.003200 -0.000752 -0.000412 -0.000669
|
|
70 C 5 XX 0.000122 -0.000457 -0.000723 -0.000106 0.000269
|
|
71 C 5 YY -0.000223 0.000160 0.000451 0.000034 -0.000089
|
|
72 C 5 ZZ 0.000101 0.000297 0.000272 0.000073 -0.000180
|
|
73 C 5 XY 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
74 C 5 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
75 C 5 YZ -0.000619 0.000065 0.000122 -0.000080 0.000045
|
|
76 N 6 S 1.001963 0.000000 0.000152 0.000005 0.000000
|
|
77 N 6 S 0.003313 0.000000 0.001015 -0.000005 0.000000
|
|
78 N 6 S -0.010402 0.000000 -0.005112 -0.000080 0.000000
|
|
79 N 6 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
80 N 6 Y 0.000000 -0.000254 0.000000 0.000000 -0.000017
|
|
81 N 6 Z -0.002166 0.000000 -0.000062 0.000010 0.000000
|
|
82 N 6 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
83 N 6 Y 0.000000 0.002447 0.000000 0.000000 0.000095
|
|
84 N 6 Z 0.003251 0.000000 0.002198 0.000177 0.000000
|
|
85 N 6 XX -0.000303 0.000000 0.000518 0.000005 0.000000
|
|
86 N 6 YY 0.000297 0.000000 -0.000414 0.000017 0.000000
|
|
87 N 6 ZZ 0.000007 0.000000 -0.000104 -0.000022 0.000000
|
|
88 N 6 XY 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
89 N 6 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
90 N 6 YZ 0.000000 -0.000160 0.000000 0.000000 0.000037
|
|
91 H 7 S -0.000079 0.000000 -0.000065 -0.000544 0.000000
|
|
92 H 7 S 0.000550 0.000000 0.000798 0.000860 0.000000
|
|
93 H 7 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
94 H 7 Y 0.000000 0.000053 0.000000 0.000000 0.000032
|
|
95 H 7 Z -0.000096 0.000000 -0.000117 -0.000579 0.000000
|
|
96 H 8 S -0.000086 -0.000042 -0.000053 0.000153 0.000360
|
|
97 H 8 S -0.000784 -0.000205 -0.000713 0.000357 -0.000507
|
|
98 H 8 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
99 H 8 Y -0.000119 0.000121 -0.000158 -0.000119 -0.000339
|
|
100 H 8 Z -0.000018 0.000015 0.000091 0.000075 0.000197
|
|
101 H 9 S -0.000086 0.000042 -0.000053 0.000153 -0.000360
|
|
102 H 9 S -0.000784 0.000205 -0.000713 0.000357 0.000507
|
|
103 H 9 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
104 H 9 Y 0.000119 0.000121 0.000158 0.000119 -0.000339
|
|
105 H 9 Z -0.000018 -0.000015 0.000091 0.000075 -0.000197
|
|
106 H 10 S -0.000127 0.000348 -0.000139 -0.000053 -0.000123
|
|
107 H 10 S 0.000630 -0.000276 0.001539 0.000143 -0.000233
|
|
108 H 10 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
109 H 10 Y 0.000233 -0.000357 0.000394 0.000027 0.000083
|
|
110 H 10 Z -0.000051 -0.000016 0.000178 0.000006 0.000070
|
|
111 H 11 S -0.000127 -0.000348 -0.000139 -0.000053 0.000123
|
|
112 H 11 S 0.000630 0.000276 0.001539 0.000143 0.000233
|
|
113 H 11 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
114 H 11 Y -0.000233 -0.000357 -0.000394 -0.000027 0.000083
|
|
115 H 11 Z -0.000051 0.000016 0.000178 0.000006 -0.000070
|
|
|
|
6 7 8 9 10
|
|
2.0000 1.9810 1.9770 1.9751 1.9684
|
|
A A A A A
|
|
1 C 1 S -0.048909 -0.006668 0.017018 -0.000000 -0.011061
|
|
2 C 1 S -0.000730 0.127966 -0.248877 0.000000 0.237514
|
|
3 C 1 S 0.004894 0.043712 -0.122881 0.000000 0.204164
|
|
4 C 1 X 0.000000 0.000000 0.000000 -0.000000 0.000000
|
|
5 C 1 Y 0.000000 0.000000 -0.000000 -0.108786 0.000000
|
|
6 C 1 Z -0.000053 0.045396 -0.026451 0.000000 -0.116692
|
|
7 C 1 X 0.000000 -0.000000 0.000000 0.000000 -0.000000
|
|
8 C 1 Y 0.000000 0.000000 -0.000000 -0.047846 0.000000
|
|
9 C 1 Z 0.002346 -0.010189 -0.011158 0.000000 -0.003533
|
|
10 C 1 XX 0.000529 -0.005229 0.010108 -0.000000 -0.002808
|
|
11 C 1 YY -0.000209 0.004740 -0.010759 0.000000 0.001813
|
|
12 C 1 ZZ -0.000320 0.000490 0.000651 -0.000000 0.000995
|
|
13 C 1 XY 0.000000 0.000000 -0.000000 0.000000 0.000000
|
|
14 C 1 XZ 0.000000 -0.000000 0.000000 0.000000 -0.000000
|
|
15 C 1 YZ 0.000000 0.000000 -0.000000 -0.015665 0.000000
|
|
16 C 2 S 0.707749 -0.009627 0.012236 0.014022 0.003979
|
|
17 C 2 S 0.003299 0.136049 -0.172575 -0.215316 -0.074405
|
|
18 C 2 S -0.008350 0.106436 -0.092092 -0.110490 -0.064996
|
|
19 C 2 X 0.000000 -0.000000 0.000000 0.000000 -0.000000
|
|
20 C 2 Y 0.000010 -0.035446 0.047408 -0.028533 -0.086448
|
|
21 C 2 Z -0.000045 0.034619 0.044551 -0.043625 -0.127747
|
|
22 C 2 X 0.000000 0.000000 -0.000000 -0.000000 0.000000
|
|
23 C 2 Y 0.001740 -0.019173 0.026151 -0.005900 0.002762
|
|
24 C 2 Z -0.001265 0.020307 0.026159 -0.019960 -0.040062
|
|
25 C 2 XX -0.000485 -0.006941 0.007093 0.006823 0.001290
|
|
26 C 2 YY 0.000381 0.000114 -0.008716 0.005228 0.006453
|
|
27 C 2 ZZ 0.000104 0.006827 0.001623 -0.012051 -0.007743
|
|
28 C 2 XY 0.000000 -0.000000 0.000000 0.000000 -0.000000
|
|
29 C 2 XZ 0.000000 0.000000 -0.000000 -0.000000 0.000000
|
|
30 C 2 YZ -0.000101 0.001659 -0.009488 -0.001940 0.008842
|
|
31 C 3 S 0.707749 -0.009627 0.012236 -0.014022 0.003979
|
|
32 C 3 S 0.003299 0.136049 -0.172575 0.215316 -0.074405
|
|
33 C 3 S -0.008350 0.106436 -0.092092 0.110490 -0.064996
|
|
34 C 3 X 0.000000 -0.000000 0.000000 -0.000000 -0.000000
|
|
35 C 3 Y -0.000010 0.035446 -0.047408 -0.028533 0.086448
|
|
36 C 3 Z -0.000045 0.034619 0.044551 0.043625 -0.127747
|
|
37 C 3 X 0.000000 0.000000 -0.000000 0.000000 0.000000
|
|
38 C 3 Y -0.001740 0.019173 -0.026151 -0.005900 -0.002762
|
|
39 C 3 Z -0.001265 0.020307 0.026159 0.019960 -0.040062
|
|
40 C 3 XX -0.000485 -0.006941 0.007093 -0.006823 0.001290
|
|
41 C 3 YY 0.000381 0.000114 -0.008716 -0.005228 0.006453
|
|
42 C 3 ZZ 0.000104 0.006827 0.001623 0.012051 -0.007743
|
|
43 C 3 XY 0.000000 0.000000 -0.000000 0.000000 0.000000
|
|
44 C 3 XZ 0.000000 0.000000 -0.000000 0.000000 0.000000
|
|
45 C 3 YZ 0.000101 -0.001659 0.009488 -0.001940 -0.008842
|
|
46 C 4 S -0.013142 -0.012162 -0.003789 0.012005 0.003287
|
|
47 C 4 S -0.000309 0.186379 0.034069 -0.211395 -0.141407
|
|
48 C 4 S 0.003286 0.065474 0.011901 -0.122725 -0.071165
|
|
49 C 4 X 0.000000 0.000000 -0.000000 -0.000000 0.000000
|
|
50 C 4 Y -0.000036 -0.055231 -0.032172 -0.034159 -0.072290
|
|
51 C 4 Z 0.000069 0.001643 0.104527 0.045006 0.097620
|
|
52 C 4 X 0.000000 -0.000000 0.000000 0.000000 -0.000000
|
|
53 C 4 Y -0.000870 0.002721 -0.023145 -0.003889 -0.037918
|
|
54 C 4 Z -0.001540 0.006127 0.031186 0.032573 0.031334
|
|
55 C 4 XX 0.000165 -0.009645 -0.002005 0.007394 0.001621
|
|
56 C 4 YY -0.000020 0.007032 0.009446 0.004276 0.001641
|
|
57 C 4 ZZ -0.000144 0.002614 -0.007441 -0.011669 -0.003262
|
|
58 C 4 XY 0.000000 0.000000 -0.000000 0.000000 0.000000
|
|
59 C 4 XZ 0.000000 0.000000 -0.000000 -0.000000 0.000000
|
|
60 C 4 YZ -0.000042 -0.011992 -0.015380 0.003529 -0.009781
|
|
61 C 5 S -0.013142 -0.012162 -0.003789 -0.012005 0.003287
|
|
62 C 5 S -0.000309 0.186379 0.034069 0.211395 -0.141407
|
|
63 C 5 S 0.003286 0.065474 0.011901 0.122725 -0.071165
|
|
64 C 5 X 0.000000 0.000000 -0.000000 0.000000 0.000000
|
|
65 C 5 Y 0.000036 0.055231 0.032172 -0.034159 0.072290
|
|
66 C 5 Z 0.000069 0.001643 0.104527 -0.045006 0.097620
|
|
67 C 5 X 0.000000 -0.000000 0.000000 -0.000000 -0.000000
|
|
68 C 5 Y 0.000870 -0.002721 0.023145 -0.003889 0.037918
|
|
69 C 5 Z -0.001540 0.006127 0.031186 -0.032573 0.031334
|
|
70 C 5 XX 0.000165 -0.009645 -0.002005 -0.007394 0.001621
|
|
71 C 5 YY -0.000020 0.007032 0.009446 -0.004276 0.001641
|
|
72 C 5 ZZ -0.000144 0.002614 -0.007441 0.011669 -0.003262
|
|
73 C 5 XY 0.000000 -0.000000 0.000000 -0.000000 -0.000000
|
|
74 C 5 XZ 0.000000 0.000000 -0.000000 0.000000 0.000000
|
|
75 C 5 YZ 0.000042 0.011992 0.015380 0.003529 0.009781
|
|
76 N 6 S 0.000098 -0.011045 -0.004527 -0.000000 0.002496
|
|
77 N 6 S 0.000158 0.284696 0.258009 -0.000000 0.184601
|
|
78 N 6 S -0.001316 0.259627 0.219630 -0.000000 0.176038
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79 N 6 X 0.000000 -0.000000 -0.000000 -0.000000 -0.000000
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81 N 6 Z -0.000019 -0.036649 0.055996 -0.000000 0.132217
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82 N 6 X 0.000000 0.000000 -0.000000 0.000000 0.000000
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83 N 6 Y 0.000000 0.000000 -0.000000 -0.046491 -0.000000
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84 N 6 Z 0.000666 0.009038 0.065521 -0.000000 0.115047
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85 N 6 XX -0.000063 -0.008148 -0.001811 0.000000 0.005259
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86 N 6 YY 0.000013 0.008277 0.008723 -0.000000 0.002815
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91 H 7 S 0.000276 0.033916 -0.110783 0.000000 0.220186
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92 H 7 S 0.000623 -0.002290 -0.017438 0.000000 0.060447
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93 H 7 X 0.000000 0.000000 -0.000000 -0.000000 0.000000
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94 H 7 Y 0.000000 0.000000 -0.000000 -0.002251 0.000000
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95 H 7 Z 0.000225 0.005913 -0.014319 0.000000 0.021164
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96 H 8 S -0.000444 0.036890 -0.079518 -0.116278 -0.061338
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97 H 8 S 0.000393 0.003843 -0.018642 -0.020445 -0.029268
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98 H 8 X 0.000000 -0.000000 0.000000 0.000000 -0.000000
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99 H 8 Y 0.000361 -0.004792 0.009763 0.012055 0.003758
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100 H 8 Z -0.000196 0.003248 -0.003201 -0.007710 -0.004621
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101 H 9 S -0.000444 0.036890 -0.079518 0.116278 -0.061338
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102 H 9 S 0.000393 0.003843 -0.018642 0.020445 -0.029268
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103 H 9 X 0.000000 -0.000000 0.000000 -0.000000 -0.000000
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104 H 9 Y -0.000361 0.004792 -0.009763 0.012055 -0.003758
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105 H 9 Z -0.000196 0.003248 -0.003201 0.007710 -0.004621
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106 H 10 S 0.000082 0.058256 0.031059 -0.111145 -0.090946
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107 H 10 S 0.000422 0.002948 0.008237 -0.024938 -0.016647
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108 H 10 X 0.000000 0.000000 -0.000000 -0.000000 0.000000
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109 H 10 Y -0.000070 -0.008732 -0.004909 0.010207 0.006195
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110 H 10 Z -0.000020 -0.004360 -0.000495 0.008266 0.006076
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111 H 11 S 0.000082 0.058256 0.031059 0.111145 -0.090946
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112 H 11 S 0.000422 0.002948 0.008237 0.024938 -0.016647
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113 H 11 X 0.000000 0.000000 -0.000000 0.000000 0.000000
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114 H 11 Y 0.000070 0.008732 0.004909 0.010207 -0.006195
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115 H 11 Z -0.000020 -0.004360 -0.000495 -0.008266 0.006076
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11 12 13 14 15
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1.9678 1.9658 1.9613 1.9600 1.9597
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A A A A A
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3 C 1 S -0.000000 0.059152 -0.144995 0.071018 -0.000000
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4 C 1 X -0.000000 -0.000000 -0.000000 0.000000 -0.000000
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5 C 1 Y 0.151763 0.000000 -0.000000 0.000000 -0.054708
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6 C 1 Z 0.000000 -0.129458 0.010948 0.372109 -0.000000
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7 C 1 X 0.000000 0.000000 0.000000 -0.000000 0.000000
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8 C 1 Y 0.048980 0.000000 -0.000000 0.000000 0.026613
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9 C 1 Z 0.000000 -0.031446 -0.025789 0.121826 -0.000000
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10 C 1 XX 0.000000 0.001544 -0.001356 -0.002204 0.000000
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11 C 1 YY -0.000000 0.008161 0.020094 0.016970 -0.000000
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12 C 1 ZZ 0.000000 -0.009705 -0.018737 -0.014766 0.000000
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17 C 2 S 0.168886 0.027542 0.099290 0.080159 -0.060671
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18 C 2 S 0.143592 0.034073 0.120726 0.109167 -0.076235
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19 C 2 X 0.000000 0.000000 0.000000 -0.000000 0.000000
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20 C 2 Y 0.033589 0.149719 0.183652 -0.142048 0.184569
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21 C 2 Z -0.098422 -0.079607 -0.083699 -0.042133 -0.203651
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22 C 2 X -0.000000 -0.000000 -0.000000 0.000000 -0.000000
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23 C 2 Y -0.005095 0.070007 0.041457 -0.017480 0.077638
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24 C 2 Z -0.007768 -0.017776 -0.023299 0.035022 -0.050736
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25 C 2 XX -0.001886 0.001997 0.002860 -0.000264 0.000419
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26 C 2 YY 0.005410 -0.002242 0.005144 0.018404 0.010986
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27 C 2 ZZ -0.003524 0.000245 -0.008004 -0.018140 -0.011406
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29 C 2 XZ 0.000000 -0.000000 -0.000000 0.000000 0.000000
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30 C 2 YZ -0.000567 0.006430 -0.020051 0.002262 0.001816
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31 C 3 S 0.008101 -0.002636 -0.003959 -0.002343 -0.000128
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32 C 3 S -0.168886 0.027542 0.099290 0.080159 0.060671
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33 C 3 S -0.143592 0.034073 0.120726 0.109167 0.076235
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34 C 3 X -0.000000 0.000000 0.000000 -0.000000 0.000000
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35 C 3 Y 0.033589 -0.149719 -0.183652 0.142048 0.184569
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36 C 3 Z 0.098422 -0.079607 -0.083699 -0.042133 0.203651
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37 C 3 X 0.000000 -0.000000 -0.000000 0.000000 -0.000000
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38 C 3 Y -0.005095 -0.070007 -0.041457 0.017480 0.077638
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39 C 3 Z 0.007768 -0.017776 -0.023299 0.035022 0.050736
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40 C 3 XX 0.001886 0.001997 0.002860 -0.000264 -0.000419
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41 C 3 YY -0.005410 -0.002242 0.005144 0.018404 -0.010986
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42 C 3 ZZ 0.003524 0.000245 -0.008004 -0.018140 0.011406
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43 C 3 XY -0.000000 -0.000000 -0.000000 0.000000 -0.000000
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44 C 3 XZ 0.000000 -0.000000 -0.000000 0.000000 -0.000000
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45 C 3 YZ -0.000567 -0.006430 0.020051 -0.002262 0.001816
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46 C 4 S 0.006355 -0.002413 0.000560 0.000188 -0.001709
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47 C 4 S -0.175949 0.009956 -0.112588 -0.091716 -0.079253
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48 C 4 S -0.139540 0.039574 -0.098853 -0.090323 -0.077116
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49 C 4 X -0.000000 -0.000000 -0.000000 0.000000 0.000000
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50 C 4 Y -0.037295 0.214270 -0.142513 0.088772 0.174137
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51 C 4 Z -0.127238 0.100199 -0.040790 0.003791 0.207701
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52 C 4 X -0.000000 0.000000 0.000000 -0.000000 0.000000
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53 C 4 Y 0.001311 0.042497 -0.045336 -0.017724 0.074402
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54 C 4 Z -0.003593 0.044080 -0.009113 0.061440 0.063529
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55 C 4 XX 0.002917 0.005000 -0.003960 0.000991 0.001223
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56 C 4 YY -0.006963 -0.014766 0.002385 -0.019699 0.011004
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57 C 4 ZZ 0.004046 0.009767 0.001575 0.018709 -0.012227
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58 C 4 XY 0.000000 -0.000000 -0.000000 0.000000 0.000000
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59 C 4 XZ -0.000000 -0.000000 -0.000000 0.000000 -0.000000
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60 C 4 YZ 0.000973 -0.006556 -0.025349 0.000221 0.002290
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61 C 5 S -0.006355 -0.002413 0.000560 0.000188 0.001709
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62 C 5 S 0.175949 0.009956 -0.112588 -0.091716 0.079253
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63 C 5 S 0.139540 0.039574 -0.098853 -0.090323 0.077116
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64 C 5 X 0.000000 -0.000000 -0.000000 0.000000 -0.000000
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65 C 5 Y -0.037295 -0.214270 0.142513 -0.088772 0.174137
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66 C 5 Z 0.127238 0.100199 -0.040790 0.003791 -0.207701
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67 C 5 X -0.000000 0.000000 0.000000 -0.000000 0.000000
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68 C 5 Y 0.001311 -0.042497 0.045336 0.017724 0.074402
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69 C 5 Z 0.003593 0.044080 -0.009113 0.061440 -0.063529
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70 C 5 XX -0.002917 0.005000 -0.003960 0.000991 -0.001223
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71 C 5 YY 0.006963 -0.014766 0.002385 -0.019699 -0.011004
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72 C 5 ZZ -0.004046 0.009767 0.001575 0.018709 0.012227
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73 C 5 XY -0.000000 0.000000 0.000000 -0.000000 -0.000000
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74 C 5 XZ -0.000000 -0.000000 -0.000000 0.000000 -0.000000
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75 C 5 YZ 0.000973 0.006556 0.025349 -0.000221 0.002290
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76 N 6 S 0.000000 0.003010 0.000190 0.005231 -0.000000
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77 N 6 S -0.000000 -0.006180 0.135131 0.040718 -0.000000
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78 N 6 S -0.000000 0.024625 0.152332 0.052305 -0.000000
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79 N 6 X -0.000000 0.000000 0.000000 -0.000000 -0.000000
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80 N 6 Y -0.170380 -0.000000 -0.000000 0.000000 -0.062796
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81 N 6 Z -0.000000 0.254375 -0.002679 0.328343 -0.000000
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82 N 6 X 0.000000 -0.000000 -0.000000 0.000000 0.000000
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83 N 6 Y -0.066387 -0.000000 -0.000000 0.000000 -0.009460
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84 N 6 Z -0.000000 0.159910 0.020436 0.238014 -0.000000
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85 N 6 XX -0.000000 0.008468 0.003741 0.011698 -0.000000
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86 N 6 YY -0.000000 0.010268 -0.009385 0.002930 -0.000000
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87 N 6 ZZ 0.000000 -0.018735 0.005643 -0.014628 0.000000
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88 N 6 XY -0.000000 0.000000 0.000000 -0.000000 0.000000
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89 N 6 XZ -0.000000 0.000000 0.000000 -0.000000 -0.000000
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90 N 6 YZ 0.012147 0.000000 0.000000 -0.000000 0.015663
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91 H 7 S -0.000000 0.088102 -0.096514 -0.295199 0.000000
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92 H 7 S -0.000000 0.018475 -0.042134 -0.119902 0.000000
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93 H 7 X -0.000000 -0.000000 -0.000000 0.000000 -0.000000
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94 H 7 Y 0.002271 0.000000 -0.000000 0.000000 -0.004249
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95 H 7 Z -0.000000 0.007759 -0.006449 -0.015362 0.000000
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96 H 8 S 0.156487 0.132424 0.230874 -0.039440 0.184308
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97 H 8 S 0.047763 0.022486 0.085842 -0.024358 0.076293
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98 H 8 X 0.000000 0.000000 0.000000 -0.000000 0.000000
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99 H 8 Y -0.013456 -0.009945 -0.012832 -0.000671 -0.009958
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100 H 8 Z 0.005622 0.004711 0.007927 -0.005136 0.001222
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101 H 9 S -0.156487 0.132424 0.230874 -0.039440 -0.184308
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102 H 9 S -0.047763 0.022486 0.085842 -0.024358 -0.076293
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103 H 9 X -0.000000 0.000000 0.000000 -0.000000 0.000000
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104 H 9 Y -0.013456 0.009945 0.012832 0.000671 -0.009958
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105 H 9 Z -0.005622 0.004711 0.007927 -0.005136 -0.001222
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106 H 10 S -0.173257 0.167145 -0.187589 -0.002237 0.170869
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107 H 10 S -0.055601 0.044178 -0.061903 0.008784 0.068474
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108 H 10 X 0.000000 -0.000000 -0.000000 0.000000 0.000000
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109 H 10 Y 0.012997 -0.010976 0.008880 0.002471 -0.008228
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110 H 10 Z 0.007603 -0.009880 0.008755 -0.002935 -0.002392
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111 H 11 S 0.173257 0.167145 -0.187589 -0.002237 -0.170869
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112 H 11 S 0.055601 0.044178 -0.061903 0.008784 -0.068474
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113 H 11 X 0.000000 -0.000000 -0.000000 0.000000 -0.000000
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114 H 11 Y 0.012997 0.010976 -0.008880 -0.002471 -0.008228
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115 H 11 Z -0.007603 -0.009880 0.008755 -0.002935 0.002392
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|
|
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16 17 18 19 20
|
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1.9580 1.9548 1.9534 1.9461 1.9174
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A A A A A
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1 C 1 S -0.000000 -0.000000 -0.002863 0.000000 0.000000
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2 C 1 S -0.000000 -0.000000 -0.054973 0.000000 -0.000000
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3 C 1 S -0.000000 -0.000000 0.065435 0.000000 0.000000
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4 C 1 X 0.000000 -0.000000 0.000000 0.222412 -0.327760
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5 C 1 Y 0.284399 0.302550 0.000000 -0.000000 0.000000
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6 C 1 Z -0.000000 -0.000000 -0.173317 0.000000 -0.000000
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7 C 1 X 0.000000 0.000000 -0.000000 0.125041 -0.222687
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8 C 1 Y 0.091548 0.117711 0.000000 0.000000 -0.000000
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9 C 1 Z -0.000000 -0.000000 -0.043586 0.000000 0.000000
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10 C 1 XX 0.000000 0.000000 -0.001361 -0.000000 -0.000000
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12 C 1 ZZ 0.000000 -0.000000 0.024801 -0.000000 -0.000000
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13 C 1 XY 0.000000 -0.000000 -0.000000 0.000000 -0.000000
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14 C 1 XZ 0.000000 0.000000 -0.000000 0.014835 -0.011099
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15 C 1 YZ 0.009483 0.019557 0.000000 0.000000 -0.000000
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16 C 2 S 0.000098 0.001444 0.000558 0.000000 0.000000
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17 C 2 S 0.016010 0.037921 0.044102 -0.000000 -0.000000
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18 C 2 S 0.002540 -0.000077 0.049004 -0.000000 0.000000
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19 C 2 X 0.000000 -0.000000 -0.000000 0.215093 -0.179703
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20 C 2 Y -0.147680 -0.232730 0.030566 0.000000 -0.000000
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21 C 2 Z -0.214553 -0.054243 0.264566 -0.000000 -0.000000
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22 C 2 X -0.000000 0.000000 0.000000 0.118330 -0.131085
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23 C 2 Y -0.051551 -0.079753 0.074520 0.000000 0.000000
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24 C 2 Z -0.086158 -0.030698 0.136130 0.000000 0.000000
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25 C 2 XX 0.000609 0.000150 0.001142 0.000000 0.000000
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26 C 2 YY 0.003857 -0.006154 -0.018600 -0.000000 0.000000
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27 C 2 ZZ -0.004466 0.006004 0.017457 0.000000 -0.000000
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28 C 2 XY 0.000000 -0.000000 -0.000000 -0.012711 0.016345
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29 C 2 XZ -0.000000 0.000000 0.000000 0.006609 0.015891
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30 C 2 YZ 0.003288 0.027417 0.003107 0.000000 -0.000000
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31 C 3 S -0.000098 -0.001444 0.000558 0.000000 0.000000
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32 C 3 S -0.016010 -0.037921 0.044102 -0.000000 -0.000000
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33 C 3 S -0.002540 0.000077 0.049004 -0.000000 0.000000
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34 C 3 X -0.000000 0.000000 -0.000000 0.215093 -0.179703
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35 C 3 Y -0.147680 -0.232730 -0.030566 0.000000 0.000000
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36 C 3 Z 0.214553 0.054243 0.264566 -0.000000 0.000000
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37 C 3 X 0.000000 -0.000000 0.000000 0.118330 -0.131085
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38 C 3 Y -0.051551 -0.079753 -0.074520 0.000000 -0.000000
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39 C 3 Z 0.086158 0.030698 0.136130 0.000000 0.000000
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40 C 3 XX -0.000609 -0.000150 0.001142 0.000000 0.000000
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41 C 3 YY -0.003857 0.006154 -0.018600 -0.000000 -0.000000
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42 C 3 ZZ 0.004466 -0.006004 0.017457 0.000000 -0.000000
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43 C 3 XY 0.000000 -0.000000 0.000000 0.012711 -0.016345
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44 C 3 XZ 0.000000 -0.000000 0.000000 0.006609 0.015891
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45 C 3 YZ 0.003288 0.027417 -0.003107 -0.000000 0.000000
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46 C 4 S 0.000414 -0.002914 -0.002575 -0.000000 0.000000
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47 C 4 S 0.005737 -0.042270 -0.006089 0.000000 -0.000000
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48 C 4 S 0.022713 -0.013068 0.014202 0.000000 -0.000000
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49 C 4 X -0.000000 0.000000 0.000000 0.223376 0.148202
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50 C 4 Y -0.179055 0.224192 0.044760 -0.000000 -0.000000
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51 C 4 Z 0.207673 -0.021120 -0.265688 -0.000000 0.000000
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52 C 4 X 0.000000 -0.000000 -0.000000 0.120323 0.114046
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53 C 4 Y -0.063446 0.079247 -0.061168 -0.000000 -0.000000
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54 C 4 Z 0.054307 -0.015075 -0.043971 0.000000 -0.000000
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55 C 4 XX -0.003430 0.002316 0.000608 -0.000000 0.000000
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56 C 4 YY 0.003766 0.002220 -0.025526 0.000000 0.000000
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57 C 4 ZZ -0.000336 -0.004536 0.024918 0.000000 -0.000000
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58 C 4 XY -0.000000 0.000000 0.000000 -0.017034 -0.022346
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59 C 4 XZ -0.000000 0.000000 0.000000 -0.005881 0.021599
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60 C 4 YZ -0.009283 0.034630 -0.012107 -0.000000 0.000000
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61 C 5 S -0.000414 0.002914 -0.002575 -0.000000 -0.000000
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62 C 5 S -0.005737 0.042270 -0.006089 0.000000 0.000000
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63 C 5 S -0.022713 0.013068 0.014202 0.000000 -0.000000
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64 C 5 X 0.000000 -0.000000 0.000000 0.223376 0.148202
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65 C 5 Y -0.179055 0.224192 -0.044760 0.000000 0.000000
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66 C 5 Z -0.207673 0.021120 -0.265688 -0.000000 0.000000
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67 C 5 X -0.000000 0.000000 -0.000000 0.120323 0.114046
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68 C 5 Y -0.063446 0.079247 0.061168 0.000000 0.000000
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69 C 5 Z -0.054307 0.015075 -0.043971 -0.000000 0.000000
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70 C 5 XX 0.003430 -0.002316 0.000608 -0.000000 0.000000
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71 C 5 YY -0.003766 -0.002220 -0.025526 0.000000 0.000000
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72 C 5 ZZ 0.000336 0.004536 0.024918 -0.000000 -0.000000
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73 C 5 XY -0.000000 -0.000000 -0.000000 0.017034 0.022346
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74 C 5 XZ 0.000000 -0.000000 0.000000 -0.005881 0.021599
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75 C 5 YZ -0.009283 0.034630 0.012107 0.000000 0.000000
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76 N 6 S 0.000000 0.000000 0.003431 0.000000 0.000000
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77 N 6 S 0.000000 0.000000 0.035840 0.000000 -0.000000
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78 N 6 S 0.000000 0.000000 0.050542 -0.000000 0.000000
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79 N 6 X 0.000000 -0.000000 -0.000000 0.249677 0.362534
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80 N 6 Y 0.304422 -0.284122 -0.000000 -0.000000 0.000000
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81 N 6 Z -0.000000 -0.000000 0.331167 -0.000000 0.000000
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82 N 6 X 0.000000 0.000000 0.000000 0.144981 0.250107
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83 N 6 Y 0.117100 -0.117679 -0.000000 0.000000 -0.000000
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84 N 6 Z -0.000000 -0.000000 0.284500 0.000000 0.000000
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85 N 6 XX -0.000000 -0.000000 0.012966 -0.000000 -0.000000
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86 N 6 YY -0.000000 0.000000 -0.009527 0.000000 0.000000
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87 N 6 ZZ 0.000000 0.000000 -0.003439 0.000000 -0.000000
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46 47 48 49 50
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0.0075 0.0072 0.0065 0.0059 0.0058
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51 52 53 54 55
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|
51 C 4 Z -0.091148 -0.019532 0.203456 -0.174175 -0.131687
|
|
52 C 4 X -0.000000 -0.000000 0.000000 -0.000000 -0.000000
|
|
53 C 4 Y -3.941006 1.069638 -0.441951 0.150454 -1.673047
|
|
54 C 4 Z -1.764381 2.175607 3.456313 -0.582650 0.145325
|
|
55 C 4 XX -0.317779 0.169617 -0.047272 0.264267 0.202860
|
|
56 C 4 YY 0.069327 -0.056318 0.088485 -0.272238 -0.158074
|
|
57 C 4 ZZ 0.248452 -0.113300 -0.041213 0.007971 -0.044785
|
|
58 C 4 XY 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
59 C 4 XZ -0.000000 -0.000000 -0.000000 0.000000 0.000000
|
|
60 C 4 YZ -0.393848 0.295515 -0.012591 0.036843 -0.038652
|
|
61 C 5 S 0.295487 0.151924 -0.170282 0.030955 0.215413
|
|
62 C 5 S 0.522523 0.277520 -0.320987 0.006067 0.382949
|
|
63 C 5 S -3.645217 -2.948775 1.340269 -2.554657 -1.533179
|
|
64 C 5 X 0.000000 -0.000000 0.000000 0.000000 -0.000000
|
|
65 C 5 Y -0.146281 -0.285129 -0.123129 -0.000362 0.004160
|
|
66 C 5 Z 0.091148 -0.019532 -0.203456 -0.174175 -0.131687
|
|
67 C 5 X -0.000000 -0.000000 -0.000000 -0.000000 -0.000000
|
|
68 C 5 Y -3.941006 -1.069638 -0.441951 -0.150454 1.673047
|
|
69 C 5 Z 1.764381 2.175607 -3.456313 -0.582650 0.145325
|
|
70 C 5 XX 0.317779 0.169617 0.047272 0.264267 0.202860
|
|
71 C 5 YY -0.069327 -0.056318 -0.088485 -0.272238 -0.158074
|
|
72 C 5 ZZ -0.248452 -0.113300 0.041213 0.007971 -0.044785
|
|
73 C 5 XY -0.000000 -0.000000 -0.000000 -0.000000 0.000000
|
|
74 C 5 XZ 0.000000 0.000000 0.000000 0.000000 -0.000000
|
|
75 C 5 YZ -0.393848 -0.295515 -0.012591 -0.036843 0.038652
|
|
76 N 6 S -0.000000 -0.255586 -0.000000 -0.352599 0.099084
|
|
77 N 6 S -0.000000 -0.455791 -0.000000 -0.641911 0.194864
|
|
78 N 6 S 0.000000 2.406430 0.000000 3.054899 -1.146112
|
|
79 N 6 X -0.000000 -0.000000 -0.000000 -0.000000 -0.000000
|
|
80 N 6 Y -0.140688 0.000000 0.239943 -0.000000 0.000000
|
|
81 N 6 Z 0.000000 0.020532 -0.000000 -0.035804 0.012794
|
|
82 N 6 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
83 N 6 Y -1.892082 0.000000 -2.529271 0.000000 -0.000000
|
|
84 N 6 Z -0.000000 -1.539865 -0.000000 -0.766733 0.031614
|
|
85 N 6 XX -0.000000 -0.161338 -0.000000 -0.204356 -0.117234
|
|
86 N 6 YY 0.000000 0.062411 0.000000 0.204193 0.088314
|
|
87 N 6 ZZ 0.000000 0.098927 0.000000 0.000163 0.028920
|
|
88 N 6 XY 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
89 N 6 XZ -0.000000 -0.000000 -0.000000 -0.000000 -0.000000
|
|
90 N 6 YZ 0.354660 -0.000000 0.137766 0.000000 0.000000
|
|
91 H 7 S 0.000000 -0.036008 -0.000000 -0.938064 0.048865
|
|
92 H 7 S 0.000000 0.344008 -0.000000 -2.425891 2.181031
|
|
93 H 7 X 0.000000 -0.000000 -0.000000 -0.000000 0.000000
|
|
94 H 7 Y -0.323470 0.000000 0.309523 0.000000 0.000000
|
|
95 H 7 Z 0.000000 0.170697 -0.000000 -1.080833 0.432502
|
|
96 H 8 S 0.186598 -0.380301 0.237800 0.151736 0.107879
|
|
97 H 8 S -0.136902 -0.768008 1.803822 -0.025157 -0.241202
|
|
98 H 8 X -0.000000 0.000000 0.000000 0.000000 -0.000000
|
|
99 H 8 Y -0.268328 0.269690 -0.591862 -0.051100 -0.564381
|
|
100 H 8 Z 0.203253 -0.590120 0.240503 -0.138465 -0.139203
|
|
101 H 9 S -0.186598 -0.380301 -0.237800 0.151736 0.107879
|
|
102 H 9 S 0.136902 -0.768008 -1.803822 -0.025157 -0.241202
|
|
103 H 9 X -0.000000 0.000000 0.000000 -0.000000 -0.000000
|
|
104 H 9 Y -0.268328 -0.269690 -0.591862 0.051100 0.564381
|
|
105 H 9 Z -0.203253 -0.590120 -0.240503 -0.138465 -0.139203
|
|
106 H 10 S 0.426460 -0.150426 -0.162665 0.312593 0.359194
|
|
107 H 10 S 2.322923 -1.367764 -0.676525 0.912920 1.062245
|
|
108 H 10 X 0.000000 -0.000000 -0.000000 -0.000000 -0.000000
|
|
109 H 10 Y -0.461533 0.425274 0.243902 -0.416780 -0.234454
|
|
110 H 10 Z -0.273257 0.190378 -0.275921 -0.154495 -0.166691
|
|
111 H 11 S -0.426460 -0.150426 0.162665 0.312593 0.359194
|
|
112 H 11 S -2.322923 -1.367764 0.676525 0.912920 1.062245
|
|
113 H 11 X 0.000000 -0.000000 -0.000000 -0.000000 0.000000
|
|
114 H 11 Y -0.461533 -0.425274 0.243902 0.416780 0.234454
|
|
115 H 11 Z 0.273257 0.190378 0.275921 -0.154495 -0.166691
|
|
|
|
106 107 108 109
|
|
0.0001 0.0001 0.0001 0.0001
|
|
A A A A
|
|
1 C 1 S 0.000000 0.162891 -0.000000 -0.470582
|
|
2 C 1 S 0.000000 0.264846 -0.000000 -0.740395
|
|
3 C 1 S -0.000000 -6.968938 0.000000 12.157938
|
|
4 C 1 X -0.000000 0.000000 -0.000000 0.000000
|
|
5 C 1 Y -0.182930 0.000000 0.019462 0.000000
|
|
6 C 1 Z -0.000000 -0.060696 0.000000 -0.162362
|
|
7 C 1 X 0.000000 -0.000000 0.000000 -0.000000
|
|
8 C 1 Y -0.493313 -0.000000 9.379614 0.000000
|
|
9 C 1 Z -0.000000 -6.467421 -0.000000 5.347015
|
|
10 C 1 XX 0.000000 0.071246 -0.000000 -0.657657
|
|
11 C 1 YY -0.000000 -0.254747 0.000000 -0.080221
|
|
12 C 1 ZZ 0.000000 0.183501 0.000000 0.737878
|
|
13 C 1 XY 0.000000 0.000000 -0.000000 0.000000
|
|
14 C 1 XZ 0.000000 0.000000 -0.000000 0.000000
|
|
15 C 1 YZ -0.164158 0.000000 0.045316 0.000000
|
|
16 C 2 S -0.291220 -0.413044 0.217601 0.528773
|
|
17 C 2 S -0.470586 -0.737468 0.391057 0.864387
|
|
18 C 2 S 5.021170 8.703834 -3.306084 -11.383364
|
|
19 C 2 X -0.000000 -0.000000 0.000000 -0.000000
|
|
20 C 2 Y 0.176438 -0.178767 -0.005639 -0.105793
|
|
21 C 2 Z -0.036315 0.034992 -0.123204 0.150917
|
|
22 C 2 X 0.000000 0.000000 -0.000000 0.000000
|
|
23 C 2 Y 0.242356 -5.141578 4.379406 4.472286
|
|
24 C 2 Z 1.561585 4.479684 6.505196 -2.411271
|
|
25 C 2 XX -0.483512 -0.179943 0.141235 0.625853
|
|
26 C 2 YY 0.335954 -0.174752 -0.015302 -0.515400
|
|
27 C 2 ZZ 0.147559 0.354695 -0.125933 -0.110453
|
|
28 C 2 XY 0.000000 0.000000 -0.000000 0.000000
|
|
29 C 2 XZ 0.000000 -0.000000 0.000000 -0.000000
|
|
30 C 2 YZ -0.207158 0.348045 -0.096132 0.275104
|
|
31 C 3 S 0.291220 -0.413044 -0.217601 0.528773
|
|
32 C 3 S 0.470586 -0.737468 -0.391057 0.864387
|
|
33 C 3 S -5.021170 8.703834 3.306084 -11.383364
|
|
34 C 3 X -0.000000 -0.000000 0.000000 -0.000000
|
|
35 C 3 Y 0.176438 0.178767 -0.005639 0.105793
|
|
36 C 3 Z 0.036315 0.034992 0.123204 0.150917
|
|
37 C 3 X 0.000000 0.000000 -0.000000 0.000000
|
|
38 C 3 Y 0.242356 5.141578 4.379406 -4.472286
|
|
39 C 3 Z -1.561585 4.479684 -6.505196 -2.411271
|
|
40 C 3 XX 0.483512 -0.179943 -0.141235 0.625853
|
|
41 C 3 YY -0.335954 -0.174752 0.015302 -0.515400
|
|
42 C 3 ZZ -0.147559 0.354695 0.125933 -0.110453
|
|
43 C 3 XY -0.000000 -0.000000 0.000000 -0.000000
|
|
44 C 3 XZ -0.000000 -0.000000 0.000000 -0.000000
|
|
45 C 3 YZ -0.207158 -0.348045 -0.096132 -0.275104
|
|
46 C 4 S 0.282080 0.114999 0.287710 -0.117839
|
|
47 C 4 S 0.448772 0.174310 0.557127 -0.115413
|
|
48 C 4 S -4.976218 -6.389313 -2.237000 7.802940
|
|
49 C 4 X 0.000000 0.000000 -0.000000 -0.000000
|
|
50 C 4 Y -0.224285 0.068122 0.036808 0.031934
|
|
51 C 4 Z -0.065438 0.140582 0.102959 0.052670
|
|
52 C 4 X -0.000000 -0.000000 -0.000000 -0.000000
|
|
53 C 4 Y -0.729486 2.073824 -2.874743 -1.702535
|
|
54 C 4 Z 1.513748 3.997436 3.984104 -2.420454
|
|
55 C 4 XX 0.500027 0.198814 -0.067871 -0.484177
|
|
56 C 4 YY -0.331827 0.044328 0.035468 0.337000
|
|
57 C 4 ZZ -0.168200 -0.243142 0.032402 0.147177
|
|
58 C 4 XY 0.000000 0.000000 0.000000 -0.000000
|
|
59 C 4 XZ 0.000000 -0.000000 0.000000 -0.000000
|
|
60 C 4 YZ -0.294975 0.179317 0.090170 0.322199
|
|
61 C 5 S -0.282080 0.114999 -0.287710 -0.117839
|
|
62 C 5 S -0.448772 0.174310 -0.557127 -0.115413
|
|
63 C 5 S 4.976218 -6.389313 2.237000 7.802940
|
|
64 C 5 X 0.000000 0.000000 -0.000000 0.000000
|
|
65 C 5 Y -0.224285 -0.068122 0.036808 -0.031934
|
|
66 C 5 Z 0.065438 0.140582 -0.102959 0.052670
|
|
67 C 5 X -0.000000 -0.000000 -0.000000 -0.000000
|
|
68 C 5 Y -0.729486 -2.073824 -2.874743 1.702535
|
|
69 C 5 Z -1.513748 3.997436 -3.984104 -2.420454
|
|
70 C 5 XX -0.500027 0.198814 0.067871 -0.484177
|
|
71 C 5 YY 0.331827 0.044328 -0.035468 0.337000
|
|
72 C 5 ZZ 0.168200 -0.243142 -0.032402 0.147177
|
|
73 C 5 XY -0.000000 0.000000 -0.000000 0.000000
|
|
74 C 5 XZ -0.000000 -0.000000 0.000000 -0.000000
|
|
75 C 5 YZ -0.294975 -0.179317 0.090170 -0.322199
|
|
76 N 6 S -0.000000 -0.159568 -0.000000 0.488551
|
|
77 N 6 S -0.000000 -0.273676 -0.000000 0.883216
|
|
78 N 6 S 0.000000 2.554017 0.000000 -4.855373
|
|
79 N 6 X -0.000000 -0.000000 -0.000000 -0.000000
|
|
80 N 6 Y 0.082619 -0.000000 0.245615 0.000000
|
|
81 N 6 Z -0.000000 0.044503 0.000000 -0.034631
|
|
82 N 6 X 0.000000 0.000000 0.000000 0.000000
|
|
83 N 6 Y 0.134509 0.000000 -2.974604 -0.000000
|
|
84 N 6 Z -0.000000 -1.728081 -0.000000 2.129248
|
|
85 N 6 XX 0.000000 0.003289 -0.000000 0.129113
|
|
86 N 6 YY -0.000000 0.001761 0.000000 0.012557
|
|
87 N 6 ZZ -0.000000 -0.005049 0.000000 -0.141669
|
|
88 N 6 XY -0.000000 0.000000 0.000000 -0.000000
|
|
89 N 6 XZ -0.000000 0.000000 -0.000000 -0.000000
|
|
90 N 6 YZ -0.119529 0.000000 0.081819 0.000000
|
|
91 H 7 S -0.000000 -0.555274 -0.000000 -0.511641
|
|
92 H 7 S -0.000000 -2.328533 -0.000000 0.396909
|
|
93 H 7 X 0.000000 0.000000 -0.000000 0.000000
|
|
94 H 7 Y 0.136231 0.000000 -0.676161 -0.000000
|
|
95 H 7 Z -0.000000 -0.112400 0.000000 -0.762992
|
|
96 H 8 S -0.578555 0.520858 0.084227 0.427864
|
|
97 H 8 S -0.731957 2.993218 -0.334889 -0.592682
|
|
98 H 8 X -0.000000 -0.000000 0.000000 -0.000000
|
|
99 H 8 Y 0.405057 -0.470481 -0.145678 -0.542632
|
|
100 H 8 Z -0.386612 0.137825 -0.478634 0.269726
|
|
101 H 9 S 0.578555 0.520858 -0.084227 0.427864
|
|
102 H 9 S 0.731957 2.993218 0.334889 -0.592682
|
|
103 H 9 X -0.000000 -0.000000 0.000000 -0.000000
|
|
104 H 9 Y 0.405057 0.470481 -0.145678 0.542632
|
|
105 H 9 Z 0.386612 0.137825 0.478634 0.269726
|
|
106 H 10 S 0.651195 -0.140139 0.099532 -0.459913
|
|
107 H 10 S 1.121992 -1.449943 -0.374901 -0.374186
|
|
108 H 10 X -0.000000 0.000000 -0.000000 0.000000
|
|
109 H 10 Y -0.487518 0.231928 0.385523 0.499927
|
|
110 H 10 Z -0.509434 -0.161023 -0.104601 0.450912
|
|
111 H 11 S -0.651195 -0.140139 -0.099532 -0.459913
|
|
112 H 11 S -1.121992 -1.449943 0.374901 -0.374186
|
|
113 H 11 X -0.000000 0.000000 -0.000000 0.000000
|
|
114 H 11 Y -0.487518 -0.231928 0.385523 -0.499927
|
|
115 H 11 Z 0.509434 -0.161023 0.104601 0.450912
|
|
... END OF RIGHT EOM NATURAL ORBITALS ...
|
|
..... DONE WITH EOM-CCSD .....
|
|
STEP CPU TIME = 55.48 TOTAL CPU TIME = 151.0 ( 2.5 MIN)
|
|
TOTAL WALL CLOCK TIME= 152.0 SECONDS, CPU UTILIZATION IS 99.32%
|
|
|
|
EOM-CCSD HAS FINISHED, NOW ENTERING THE MMCC23 PROGRAM
|
|
TO COMPUTE CR-EOMCCSD(T) AND/OR CR-CC(2,3) TRIPLES CORRECTIONS
|
|
|
|
------------------ -------------------
|
|
CR-CC(2,3) PROGRAM M. WLOCH, P.PIECUCH
|
|
------------------ -------------------
|
|
|
|
A TOTAL OF 1 STATES WILL BE TRIPLES CORRECTED
|
|
|
|
BEGINNING TRIPLES CORRECTION FOR STATE 0
|
|
MEMORY REQUIRED FOR XINTQUA= 24910072
|
|
MEMORY REQUIRED FOR XINTRIPL= 24614392
|
|
MEMORY REQUIRED FOR XINTRIH= 15281992
|
|
MEMORY REQUIRED FOR DEN12CR= 3487440 MTRIP= 1
|
|
MEMORY REQUIRED FOR XT3WT2NNN= 42609537 MTRIP= 1
|
|
LAMBDA CORRECTION FOR ROOT NO. 0
|
|
THE LARGEST L1 AND L2 AMPLITUDES FOR THIS ROOT ARE
|
|
|
|
GROUND STATE CCSD TOTAL ENERGY= -247.5558860633
|
|
|
|
MAIN RESULTS: CR-CC(2,3) = CR-CC(2,3),D = CR-CCSD(T)_L CALCULATIONS
|
|
[SEE P. PIECUCH AND M. WLOCH, J. CHEM. PHYS. 123, 224105 (2005);
|
|
P. PIECUCH, M. WLOCH, J.R. GOUR, AND A. KINAL, CHEM. PHYS. LETT.
|
|
418, 463 (2005)]
|
|
|
|
GROUND STATE CR-CC(2,3),A CORRECTION -0.031860, TOTAL E= -247.5877458871
|
|
GROUND STATE CR-CC(2,3),B CORRECTION -0.030082, TOTAL E= -247.5859680101
|
|
GROUND STATE CR-CC(2,3),C CORRECTION -0.036389, TOTAL E= -247.5922753344
|
|
GROUND STATE CR-CC(2,3),D CORRECTION -0.036357, TOTAL E= -247.5922426320
|
|
|
|
CR-CC(2,3),A ENERGY IS IDENTICAL TO THE CCSD(2)_T ENERGY.
|
|
CR-CC(2,3),D ENERGY IS IDENTICAL TO COMPLETE CR-CC(2,3) ENERGY (CR-CCSD(T)_L)
|
|
|
|
ADDITIONAL RESULTS: GROUND-STATE CR-EOMCCSD(T) CALCULATIONS
|
|
[SEE K. KOWALSKI AND P. PIECUCH, J. CHEM. PHYS. 120, 1715 (2004)]
|
|
|
|
GROUND STATE CR-CCSD(T)IA CORRECTION -0.021978, TOTAL E= -247.5778639252
|
|
GROUND STATE CR-CCSD(T)IB CORRECTION -0.020703, TOTAL E= -247.5765892387
|
|
GROUND STATE CR-CCSD(T)IC CORRECTION -0.025221, TOTAL E= -247.5811070743
|
|
GROUND STATE CR-CCSD(T)ID CORRECTION -0.025197, TOTAL E= -247.5810835040
|
|
GROUND STATE CR-CCSD(T)IIA CORRECTION -0.022936, TOTAL E= -247.5788220559
|
|
GROUND STATE CR-CCSD(T)IIB CORRECTION -0.021659, TOTAL E= -247.5775451369
|
|
GROUND STATE CR-CCSD(T)IIC CORRECTION -0.026185, TOTAL E= -247.5820708791
|
|
GROUND STATE CR-CCSD(T)IID CORRECTION -0.026161, TOTAL E= -247.5820472675
|
|
|
|
SUMMARY OF CR-CC(2,3) OR CR-CCSD(T)_L CALCULATIONS
|
|
|
|
THE MOST ACCURATE ENERGETICS IS PROVIDED BY CR-CC(2,3) = CR-CC(2,3),D
|
|
|
|
CCSD ENERGY: -247.5558860633 CORR.E= -0.8407013561
|
|
CR-CC(2,3),A OR CCSD(2)_T ENERGY: -247.5877458871 CORR.E= -0.8725611799
|
|
CR-CC(2,3) OR CR-CCSD(T)_L ENERGY: -247.5922426320 CORR.E= -0.8770579247
|
|
CPU TIME FOR TRIPLES CORRECTION FOR THIS STATE= 183.4
|
|
|
|
.... DONE WITH MMCC(2,3) TRIPLES CORRECTIONS ....
|
|
STEP CPU TIME = 183.39 TOTAL CPU TIME = 334.4 ( 5.6 MIN)
|
|
TOTAL WALL CLOCK TIME= 335.5 SECONDS, CPU UTILIZATION IS 99.67%
|
|
|
|
--------------------------------------
|
|
CCSD PROPERTIES...FOR THE GROUND STATE
|
|
USING THE EXPECTATION VALUE DENSITY
|
|
--------------------------------------
|
|
|
|
---------------------------------------
|
|
MULLIKEN AND LOWDIN POPULATION ANALYSES
|
|
---------------------------------------
|
|
|
|
----- POPULATIONS IN EACH AO -----
|
|
MULLIKEN LOWDIN
|
|
1 C 1 S 2.00423 1.86622
|
|
2 C 1 S 0.67722 0.48413
|
|
3 C 1 S 0.39793 0.26489
|
|
4 C 1 X 0.53916 0.47938
|
|
5 C 1 Y 0.75881 0.66356
|
|
6 C 1 Z 0.73161 0.64077
|
|
7 C 1 X 0.38915 0.41680
|
|
8 C 1 Y 0.20702 0.29480
|
|
9 C 1 Z 0.15509 0.34806
|
|
10 C 1 XX 0.02717 0.08943
|
|
11 C 1 YY 0.01541 0.19244
|
|
12 C 1 ZZ 0.01900 0.19177
|
|
13 C 1 XY 0.00969 0.03990
|
|
14 C 1 XZ 0.02585 0.01357
|
|
15 C 1 YZ 0.00000 0.06114
|
|
16 C 2 S 2.00441 1.86756
|
|
17 C 2 S 0.67115 0.48444
|
|
18 C 2 S 0.44230 0.26777
|
|
19 C 2 X 0.56582 0.50662
|
|
20 C 2 Y 0.73198 0.63921
|
|
21 C 2 Z 0.74831 0.66070
|
|
22 C 2 X 0.41794 0.43684
|
|
23 C 2 Y 0.20315 0.33574
|
|
24 C 2 Z 0.20097 0.30987
|
|
25 C 2 XX 0.02428 0.09104
|
|
26 C 2 YY 0.01255 0.18562
|
|
27 C 2 ZZ 0.01158 0.18824
|
|
28 C 2 XY 0.01491 0.01886
|
|
29 C 2 XZ 0.02966 0.02984
|
|
30 C 2 YZ 0.00000 0.07647
|
|
31 C 3 S 2.00441 1.86756
|
|
32 C 3 S 0.67115 0.48444
|
|
33 C 3 S 0.44230 0.26777
|
|
34 C 3 X 0.56582 0.50662
|
|
35 C 3 Y 0.73198 0.63921
|
|
36 C 3 Z 0.74831 0.66070
|
|
37 C 3 X 0.41794 0.43684
|
|
38 C 3 Y 0.20315 0.33574
|
|
39 C 3 Z 0.20097 0.30987
|
|
40 C 3 XX 0.02428 0.09104
|
|
41 C 3 YY 0.01255 0.18562
|
|
42 C 3 ZZ 0.01158 0.18824
|
|
43 C 3 XY 0.01491 0.01886
|
|
44 C 3 XZ 0.02966 0.02984
|
|
45 C 3 YZ 0.00000 0.07647
|
|
46 C 4 S 2.00400 1.87049
|
|
47 C 4 S 0.68311 0.49135
|
|
48 C 4 S 0.36086 0.26650
|
|
49 C 4 X 0.54776 0.49352
|
|
50 C 4 Y 0.71981 0.63267
|
|
51 C 4 Z 0.74524 0.65572
|
|
52 C 4 X 0.38254 0.40921
|
|
53 C 4 Y 0.16741 0.30946
|
|
54 C 4 Z 0.14784 0.30603
|
|
55 C 4 XX 0.03017 0.08935
|
|
56 C 4 YY 0.01628 0.19558
|
|
57 C 4 ZZ 0.01553 0.19816
|
|
58 C 4 XY 0.01752 0.02580
|
|
59 C 4 XZ 0.04539 0.03509
|
|
60 C 4 YZ 0.00000 0.10163
|
|
61 C 5 S 2.00400 1.87049
|
|
62 C 5 S 0.68311 0.49135
|
|
63 C 5 S 0.36086 0.26650
|
|
64 C 5 X 0.54776 0.49352
|
|
65 C 5 Y 0.71981 0.63267
|
|
66 C 5 Z 0.74524 0.65572
|
|
67 C 5 X 0.38254 0.40921
|
|
68 C 5 Y 0.16741 0.30946
|
|
69 C 5 Z 0.14784 0.30603
|
|
70 C 5 XX 0.03017 0.08935
|
|
71 C 5 YY 0.01628 0.19558
|
|
72 C 5 ZZ 0.01553 0.19816
|
|
73 C 5 XY 0.01752 0.02580
|
|
74 C 5 XZ 0.04539 0.03509
|
|
75 C 5 YZ 0.00000 0.10163
|
|
76 N 6 S 2.00390 1.89414
|
|
77 N 6 S 0.78769 0.56766
|
|
78 N 6 S 0.72517 0.38269
|
|
79 N 6 X 0.61936 0.56287
|
|
80 N 6 Y 0.74513 0.66173
|
|
81 N 6 Z 0.93601 0.88702
|
|
82 N 6 X 0.45620 0.48625
|
|
83 N 6 Y 0.26819 0.37475
|
|
84 N 6 Z 0.62310 0.61032
|
|
85 N 6 XX 0.01025 0.14703
|
|
86 N 6 YY 0.01059 0.19163
|
|
87 N 6 ZZ 0.01131 0.16217
|
|
88 N 6 XY 0.01066 0.02083
|
|
89 N 6 XZ 0.02246 0.01121
|
|
90 N 6 YZ 0.00000 0.04171
|
|
91 H 7 S 0.75306 0.59591
|
|
92 H 7 S 0.19097 0.24486
|
|
93 H 7 X 0.00716 0.01835
|
|
94 H 7 Y 0.00569 0.01785
|
|
95 H 7 Z 0.02074 0.04395
|
|
96 H 8 S 0.75233 0.58854
|
|
97 H 8 S 0.19632 0.24590
|
|
98 H 8 X 0.00752 0.02006
|
|
99 H 8 Y 0.01741 0.03751
|
|
100 H 8 Z 0.00886 0.02356
|
|
101 H 9 S 0.75233 0.58854
|
|
102 H 9 S 0.19632 0.24590
|
|
103 H 9 X 0.00752 0.02006
|
|
104 H 9 Y 0.01741 0.03751
|
|
105 H 9 Z 0.00886 0.02356
|
|
106 H 10 S 0.75748 0.59815
|
|
107 H 10 S 0.18257 0.24491
|
|
108 H 10 X 0.00692 0.01845
|
|
109 H 10 Y 0.01573 0.03483
|
|
110 H 10 Z 0.00992 0.02384
|
|
111 H 11 S 0.75748 0.59815
|
|
112 H 11 S 0.18257 0.24491
|
|
113 H 11 X 0.00692 0.01845
|
|
114 H 11 Y 0.01573 0.03483
|
|
115 H 11 Z 0.00992 0.02384
|
|
|
|
----- MULLIKEN ATOMIC OVERLAP POPULATIONS -----
|
|
(OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2)
|
|
|
|
1 2 3 4 5
|
|
|
|
1 4.8607382
|
|
2 0.4481797 4.9961251
|
|
3 0.4481797 -0.0208899 4.9961251
|
|
4 -0.0423430 0.4415779 -0.0366570 4.7544072
|
|
5 -0.0423430 -0.0366570 0.4415779 -0.1094327 4.7544072
|
|
6 -0.0430127 -0.0398333 -0.0398333 0.5064411 0.5064411
|
|
7 0.3959901 -0.0421773 -0.0421773 0.0063381 0.0063381
|
|
8 -0.0388689 0.3754971 0.0075883 -0.0305667 -0.0000245
|
|
9 -0.0388689 0.0075883 0.3754971 -0.0000245 -0.0305667
|
|
10 0.0048375 -0.0508491 0.0004408 0.3905085 0.0032188
|
|
11 0.0048375 0.0004408 -0.0508491 0.0032188 0.3905085
|
|
|
|
6 7 8 9 10
|
|
|
|
6 6.3786215
|
|
7 -0.0007876 0.6752076
|
|
8 0.0054227 -0.0103218 0.6804732
|
|
9 0.0054227 -0.0103218 -0.0001233 0.6804732
|
|
10 -0.0244334 -0.0002281 -0.0067299 0.0000775 0.6562344
|
|
11 -0.0244334 -0.0002281 0.0000775 -0.0067299 -0.0004573
|
|
|
|
11
|
|
|
|
11 0.6562344
|
|
|
|
TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS
|
|
ATOM MULL.POP. CHARGE LOW.POP. CHARGE
|
|
1 C 5.957326 0.042674 6.046861 -0.046861
|
|
2 C 6.079002 -0.079002 6.098821 -0.098821
|
|
3 C 6.079002 -0.079002 6.098821 -0.098821
|
|
4 C 5.883468 0.116532 6.080544 -0.080544
|
|
5 C 5.883468 0.116532 6.080544 -0.080544
|
|
6 N 7.230015 -0.230015 7.002017 -0.002017
|
|
7 H 0.977632 0.022368 0.920913 0.079087
|
|
8 H 0.982424 0.017576 0.915564 0.084436
|
|
9 H 0.982424 0.017576 0.915564 0.084436
|
|
10 H 0.972620 0.027380 0.920175 0.079825
|
|
11 H 0.972620 0.027380 0.920175 0.079825
|
|
|
|
MULLIKEN SPHERICAL HARMONIC POPULATIONS
|
|
ATOM S P D F G H I TOTAL
|
|
1 C 3.08 2.78 0.10 0.00 0.00 0.00 0.00 5.96
|
|
2 C 3.12 2.87 0.09 0.00 0.00 0.00 0.00 6.08
|
|
3 C 3.12 2.87 0.09 0.00 0.00 0.00 0.00 6.08
|
|
4 C 3.05 2.71 0.12 0.00 0.00 0.00 0.00 5.88
|
|
5 C 3.05 2.71 0.12 0.00 0.00 0.00 0.00 5.88
|
|
6 N 3.52 3.65 0.07 0.00 0.00 0.00 0.00 7.23
|
|
7 H 0.94 0.03 0.00 0.00 0.00 0.00 0.00 0.98
|
|
8 H 0.95 0.03 0.00 0.00 0.00 0.00 0.00 0.98
|
|
9 H 0.95 0.03 0.00 0.00 0.00 0.00 0.00 0.98
|
|
10 H 0.94 0.03 0.00 0.00 0.00 0.00 0.00 0.97
|
|
11 H 0.94 0.03 0.00 0.00 0.00 0.00 0.00 0.97
|
|
|
|
-------------------------------
|
|
BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050
|
|
-------------------------------
|
|
|
|
BOND BOND BOND
|
|
ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER
|
|
1 2 1.389 1.364 1 3 1.389 1.364 1 6 2.801 0.054
|
|
1 7 1.081 0.923 2 4 1.391 1.343 2 5 2.716 0.069
|
|
2 8 1.080 0.917 3 4 2.716 0.069 3 5 1.391 1.343
|
|
3 9 1.080 0.917 4 6 1.337 1.426 4 10 1.082 0.929
|
|
5 6 1.337 1.426 5 11 1.082 0.929
|
|
|
|
TOTAL BONDED FREE
|
|
ATOM VALENCE VALENCE VALENCE
|
|
1 C 4.063 3.712 0.351
|
|
2 C 4.081 3.723 0.359
|
|
3 C 4.081 3.723 0.359
|
|
4 C 4.119 3.765 0.354
|
|
5 C 4.119 3.765 0.354
|
|
6 N 3.359 2.958 0.402
|
|
7 H 0.992 0.927 0.065
|
|
8 H 0.998 0.932 0.066
|
|
9 H 0.998 0.932 0.066
|
|
10 H 1.000 0.935 0.065
|
|
11 H 1.000 0.935 0.065
|
|
|
|
---------------------
|
|
ELECTROSTATIC MOMENTS
|
|
---------------------
|
|
|
|
POINT 1 X Y Z (BOHR) CHARGE
|
|
0.000000 0.000000 -0.000000 0.00 (A.U.)
|
|
DX DY DZ /D/ (DEBYE)
|
|
0.000000 -0.000000 -2.040483 2.040483
|
|
...... END OF PROPERTY EVALUATION ......
|
|
STEP CPU TIME = 0.03 TOTAL CPU TIME = 334.4 ( 5.6 MIN)
|
|
TOTAL WALL CLOCK TIME= 335.5 SECONDS, CPU UTILIZATION IS 99.67%
|
|
79132507 WORDS OF DYNAMIC MEMORY USED
|
|
EXECUTION OF GAMESS TERMINATED NORMALLY Mon Jul 26 16:56:28 2021
|
|
DDI: 263640 bytes (0.3 MB / 0 MWords) used by master data server.
|
|
|
|
----------------------------------------
|
|
CPU timing information for all processes
|
|
========================================
|
|
0: 318.615 + 15.801 = 334.416
|
|
----------------------------------------
|
|
ddikick.x: exited gracefully.
|
|
----- accounting info -----
|
|
Files used on the master node compute-1-8.local were:
|
|
-rw-rw-r-- 1 scemama scemama 720012 Jul 26 16:56 /state/partition1/1174852/pyridine.dat
|
|
-rw-rw-r-- 1 scemama scemama 1102 Jul 26 16:50 /state/partition1/1174852/pyridine.F05
|
|
-rw-rw-r-- 1 scemama scemama 129611520 Jul 26 16:50 /state/partition1/1174852/pyridine.F08
|
|
-rw-rw-r-- 1 scemama scemama 44866840 Jul 26 16:51 /state/partition1/1174852/pyridine.F09
|
|
-rw-rw-r-- 1 scemama scemama 2552160 Jul 26 16:56 /state/partition1/1174852/pyridine.F10
|
|
-rw-rw-r-- 1 scemama scemama 7772160 Jul 26 16:52 /state/partition1/1174852/pyridine.F70
|
|
-rw-rw-r-- 1 scemama scemama 139497600 Jul 26 16:52 /state/partition1/1174852/pyridine.F71
|
|
-rw-rw-r-- 1 scemama scemama 1384751104 Jul 26 16:51 /state/partition1/1174852/pyridine.F72
|
|
-rw-rw-r-- 1 scemama scemama 73920 Jul 26 16:53 /state/partition1/1174852/pyridine.F73
|
|
-rw-rw-r-- 1 scemama scemama 195148800 Jul 26 16:53 /state/partition1/1174852/pyridine.F74
|
|
-rw-rw-r-- 1 scemama scemama 0 Jul 26 16:51 /state/partition1/1174852/pyridine.F75
|
|
-rw-rw-r-- 1 scemama scemama 11880000 Jul 26 16:53 /state/partition1/1174852/pyridine.F76
|
|
-rw-rw-r-- 1 scemama scemama 408883200 Jul 26 16:53 /state/partition1/1174852/pyridine.F77
|
|
-rw-rw-r-- 1 scemama scemama 0 Jul 26 16:52 /state/partition1/1174852/pyridine.F80
|
|
-rw-rw-r-- 1 scemama scemama 0 Jul 26 16:52 /state/partition1/1174852/pyridine.F81
|
|
-rw-rw-r-- 1 scemama scemama 13939200 Jul 26 16:52 /state/partition1/1174852/pyridine.F82
|
|
-rw-rw-r-- 1 scemama scemama 0 Jul 26 16:52 /state/partition1/1174852/pyridine.F83
|
|
-rw-rw-r-- 1 scemama scemama 0 Jul 26 16:52 /state/partition1/1174852/pyridine.F84
|
|
-rw-rw-r-- 1 scemama scemama 1215000 Jul 26 16:52 /state/partition1/1174852/pyridine.F85
|
|
-rw-rw-r-- 1 scemama scemama 479756288 Jul 26 16:52 /state/partition1/1174852/pyridine.F86
|
|
-rw-rw-r-- 1 scemama scemama 0 Jul 26 16:52 /state/partition1/1174852/pyridine.F87
|
|
-rw-rw-r-- 1 scemama scemama 0 Jul 26 16:52 /state/partition1/1174852/pyridine.F88
|
|
-rw-rw-r-- 1 scemama scemama 13949760 Jul 26 16:52 /state/partition1/1174852/pyridine.F89
|
|
-rw-rw-r-- 1 scemama scemama 991232 Jul 26 16:52 /state/partition1/1174852/pyridine.F90
|
|
-rw-rw-r-- 1 scemama scemama 3717120 Jul 26 16:52 /state/partition1/1174852/pyridine.F91
|
|
-rw-rw-r-- 1 scemama scemama 0 Jul 26 16:53 /state/partition1/1174852/pyridine.F92
|
|
-rw-rw-r-- 1 scemama scemama 0 Jul 26 16:53 /state/partition1/1174852/pyridine.F93
|
|
-rw-rw-r-- 1 scemama scemama 0 Jul 26 16:53 /state/partition1/1174852/pyridine.F94
|
|
-rw-rw-r-- 1 scemama scemama 52800 Jul 26 16:53 /state/partition1/1174852/pyridine.F95
|
|
-rw-rw-r-- 1 scemama scemama 69696000 Jul 26 16:53 /state/partition1/1174852/pyridine.F96
|
|
-rw-rw-r-- 1 scemama scemama 27899520 Jul 26 16:53 /state/partition1/1174852/pyridine.F97
|
|
-rw-rw-r-- 1 scemama scemama 52800 Jul 26 16:53 /state/partition1/1174852/pyridine.F98
|
|
-rw-rw-r-- 1 scemama scemama 69696000 Jul 26 16:53 /state/partition1/1174852/pyridine.F99
|