mirror of https://github.com/QMCPACK/qmcpack.git
675 lines
31 KiB
Plaintext
675 lines
31 KiB
Plaintext
----- GAMESS execution script 'rungms' -----
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This job is running on host n118
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under operating system Linux at Thu Jul 14 18:57:48 EDT 2016
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PBS has assigned the following compute nodes to this run:
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n118
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Available scratch disk space at beginning of the job is
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Filesystem Size Used Avail Use% Mounted on
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/dev/sda2 229G 29K 217G 1% /scratch
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Copying input file aldet1.inp.gamin to your run's scratch directory...
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Copying input file aldet1.inp to your run's scratch directory...
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******************************************************
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* GAMESS VERSION = 1 MAY 2013 (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, GALINA CHABAN, WEI CHEN, CHEOL HO CHOI, PAUL DAY,
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ALBERT DEFUSCO, TIM DUDLEY, DMITRI FEDOROV, GRAHAM FLETCHER,
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MARK FREITAG, KURT GLAESEMANN, DAN KEMP, GRANT MERRILL,
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NORIYUKI MINEZAWA, JONATHAN MULLIN, TAKESHI NAGATA,
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SEAN NEDD, HEATHER NETZLOFF, BOSILJKA NJEGIC, RYAN OLSON, MIKE PAK,
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JIM SHOEMAKER, LYUDMILA SLIPCHENKO, SAROM SOK, JIE SONG,
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TETSUYA TAKETSUGU, SIMON WEBB, 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, 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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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: 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:
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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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PARALLEL VERSION RUNNING ON 8 PROCESSORS IN 1 NODES.
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EXECUTION OF GAMESS BEGUN Thu Jul 14 18:57:49 2016
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ECHO OF THE FIRST FEW INPUT CARDS -
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INPUT CARD> $SYSTEM MWORDS=200 MEMDDI=100 $END
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INPUT CARD> $BASIS GBASIS=CCD $END
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INPUT CARD> $CONTRL SCFTYP=mcscf ispher=1 $END
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INPUT CARD> $mcscf cistep=aldet $end
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INPUT CARD> $DET ncore=0 nact=1 nels=2 nstate=1 $end
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INPUT CARD> $GUESS GUESS=hcore $END
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INPUT CARD>
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INPUT CARD> $DATA
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INPUT CARD>h2
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INPUT CARD>dnh 4
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INPUT CARD>
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INPUT CARD>H 1 0.00 0.00 0.37
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INPUT CARD> $END
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INPUT CARD>
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200000000 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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h2
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THE POINT GROUP OF THE MOLECULE IS DNH
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THE ORDER OF THE PRINCIPAL AXIS IS 4
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ATOM ATOMIC COORDINATES (BOHR)
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CHARGE X Y Z
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H 1.0 0.0000000000 0.0000000000 -0.6991986155
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H 1.0 0.0000000000 0.0000000000 0.6991986155
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INTERNUCLEAR DISTANCES (ANGS.)
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------------------------------
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1 H 2 H
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1 H 0.0000000 0.7400000 *
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2 H 0.7400000 * 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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H
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4 S 1 13.0100000 0.033498726390
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4 S 2 1.9620000 0.234800801174
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4 S 3 0.4446000 0.813682957883
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5 S 4 0.1220000 1.000000000000
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6 P 5 0.7270000 1.000000000000
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TOTAL NUMBER OF BASIS SET SHELLS = 6
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NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 10
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NOTE: THIS RUN WILL RESTRICT THE MO VARIATION SPACE TO SPHERICAL HARMONICS.
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THE NUMBER OF ORBITALS KEPT IN THE VARIATIONAL SPACE WILL BE PRINTED LATER.
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NUMBER OF ELECTRONS = 2
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CHARGE OF MOLECULE = 0
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SPIN MULTIPLICITY = 1
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NUMBER OF OCCUPIED ORBITALS (ALPHA) = 1
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NUMBER OF OCCUPIED ORBITALS (BETA ) = 1
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TOTAL NUMBER OF ATOMS = 2
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THE NUCLEAR REPULSION ENERGY IS 0.7151043909
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THIS MOLECULE IS RECOGNIZED AS BEING LINEAR,
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ORBITAL LZ DEGENERACY TOLERANCE ETOLLZ= 1.00E-06
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$CONTRL OPTIONS
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---------------
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SCFTYP=MCSCF RUNTYP=ENERGY EXETYP=RUN
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MPLEVL= 0 CITYP =NONE CCTYP =NONE VBTYP =NONE
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DFTTYP=NONE TDDFT =NONE
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MULT = 1 ICHARG= 0 NZVAR = 0 COORD =UNIQUE
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PP =NONE RELWFN=NONE LOCAL =NONE NUMGRD= F
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ISPHER= 1 NOSYM = 0 MAXIT = 30 UNITS =ANGS
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PLTORB= F MOLPLT= F AIMPAC= F FRIEND=
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NPRINT= 7 IREST = 0 GEOM =INPUT
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NORMF = 0 NORMP = 0 ITOL = 20 ICUT = 9
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INTTYP=BEST GRDTYP=BEST QMTTOL= 1.0E-06
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$SYSTEM OPTIONS
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---------------
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REPLICATED MEMORY= 200000000 WORDS (ON EVERY NODE).
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DISTRIBUTED MEMDDI= 100 MILLION WORDS IN AGGREGATE,
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MEMDDI DISTRIBUTED OVER 8 PROCESSORS IS 12500000 WORDS/PROCESSOR.
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TOTAL MEMORY REQUESTED ON EACH PROCESSOR= 212500000 WORDS.
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TIMLIM= 525600.00 MINUTES, OR 365.0 DAYS.
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PARALL= T BALTYP= DLB KDIAG= 0 COREFL= F
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MXSEQ2= 300 MXSEQ3= 150
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----------------
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PROPERTIES INPUT
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----------------
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MOMENTS FIELD POTENTIAL DENSITY
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IEMOM = 1 IEFLD = 0 IEPOT = 0 IEDEN = 0
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WHERE =COMASS WHERE =NUCLEI WHERE =NUCLEI WHERE =NUCLEI
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OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH
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IEMINT= 0 IEFINT= 0 IEDINT= 0
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MORB = 0
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-------------------------------
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INTEGRAL TRANSFORMATION OPTIONS
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-------------------------------
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NWORD = 0
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CUTOFF = 1.0E-09 MPTRAN = 0
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DIRTRF = F AOINTS =DUP
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----------------------
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MCSCF INPUT PARAMETERS
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----------------------
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CONVERGER SELECTION: FOCAS = F SOSCF = T FULLNR = F QUD = F JACOBI = F
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SECULAR EQUATION METHOD CISTEP = ALDET
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--- GENERAL INPUT OPTIONS:
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MAXIT = 60 MICIT = 5 ACURCY= 1.000E-05
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DAMP = 0.000 CANONC= T ENGTOL= 1.000E-10
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EKT = F NPUNCH= 2 NWORD = 0
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REGENERATE CI AFTER CONVERGENCE = NONE
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DIABATIZATION AFTER CONVERGENCE = F
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--- INPUT FOR SOSCF CONVERGER:
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FORS = T NOFO = 1
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----------------------
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INTEGRAL INPUT OPTIONS
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----------------------
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NOPK = 1 NORDER= 0 SCHWRZ= F
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------------------------------------------
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THE POINT GROUP IS DNH, NAXIS= 4, ORDER=16
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------------------------------------------
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-- VARIATIONAL SPACE WILL BE RESTRICTED TO PURE SPHERICAL HARMONICS ONLY --
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AFTER EXCLUDING CONTAMINANT COMBINATIONS FROM THE CARTESIAN GAUSSIAN BASIS
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SET, THE NUMBER OF SPHERICAL HARMONICS KEPT IN THE VARIATION SPACE IS 10
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DIMENSIONS OF THE SYMMETRY SUBSPACES ARE
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A1G = 3 A1U = 0 B1G = 0 B1U = 0 A2G = 0
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A2U = 3 B2G = 0 B2U = 0 EG = 1 EU = 1
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..... DONE SETTING UP THE RUN .....
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CPU 0: STEP CPU TIME= 0.03 TOTAL CPU TIME= 0.0 ( 0.0 MIN)
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TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 25.00%
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********************
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1 ELECTRON INTEGRALS
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********************
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TIME TO DO DIPOLE INTEGRALS= 0.00
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...... END OF ONE-ELECTRON INTEGRALS ......
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CPU 0: STEP CPU TIME= 0.00 TOTAL CPU TIME= 0.0 ( 0.0 MIN)
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TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 25.00%
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-------------
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GUESS OPTIONS
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-------------
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GUESS =HCORE NORB = 0 NORDER= 0
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MIX = F PRTMO = F PUNMO = F
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TOLZ = 1.0E-08 TOLE = 1.0E-05
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SYMDEN= F PURIFY= F
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INITIAL GUESS ORBITALS GENERATED BY HCORE ROUTINE.
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SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BOTH SET(S).
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1 ORBITALS ARE OCCUPIED ( 0 CORE ORBITALS).
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1=A1G 2=A2U 3=A1G 4=A2U 5=EU 6=EU 7=A1G
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8=EG 9=EG 10=A2U
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...... END OF INITIAL ORBITAL SELECTION ......
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CPU 0: STEP CPU TIME= 0.01 TOTAL CPU TIME= 0.0 ( 0.0 MIN)
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TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 33.33%
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----------------------
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AO INTEGRAL TECHNOLOGY
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----------------------
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S,P,L SHELL ROTATED AXIS INTEGRALS, REPROGRAMMED BY
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KAZUYA ISHIMURA (IMS) AND JOSE SIERRA (SYNSTAR).
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S,P,D,L SHELL ROTATED AXIS INTEGRALS PROGRAMMED BY
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KAZUYA ISHIMURA (INSTITUTE FOR MOLECULAR SCIENCE).
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S,P,D,F,G SHELL TO TOTAL QUARTET ANGULAR MOMENTUM SUM 5,
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ERIC PROGRAM BY GRAHAM FLETCHER (ELORET AND NASA ADVANCED
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SUPERCOMPUTING DIVISION, AMES RESEARCH CENTER).
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S,P,D,F,G,L SHELL GENERAL RYS QUADRATURE PROGRAMMED BY
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MICHEL DUPUIS (PACIFIC NORTHWEST NATIONAL LABORATORY).
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--------------------
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2 ELECTRON INTEGRALS
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--------------------
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THE -PK- OPTION IS OFF, THE INTEGRALS ARE NOT IN SUPERMATRIX FORM.
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STORING 15000 INTEGRALS/RECORD ON DISK, USING 12 BYTES/INTEGRAL.
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TWO ELECTRON INTEGRAL EVALUATION REQUIRES 89377 WORDS OF MEMORY.
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II,JST,KST,LST = 1 1 1 1 NREC = 1 INTLOC = 1
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II,JST,KST,LST = 2 1 1 1 NREC = 1 INTLOC = 2
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II,JST,KST,LST = 3 1 1 1 NREC = 1 INTLOC = 7
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II,JST,KST,LST = 4 1 1 1 NREC = 1 INTLOC = 34
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II,JST,KST,LST = 5 1 1 1 NREC = 1 INTLOC = 84
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II,JST,KST,LST = 6 1 1 1 NREC = 1 INTLOC = 169
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TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 512
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1 INTEGRAL RECORDS WERE STORED ON DISK FILE 8.
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...... END OF TWO-ELECTRON INTEGRALS .....
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STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.0 ( 0.0 MIN)
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TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 33.33%
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-----------------
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MCSCF CALCULATION
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-----------------
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----- NUCLEAR ENERGY ----- = 0.7151043909
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--------------------------------------------------
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AMES LABORATORY DETERMINANTAL FULL CI
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PROGRAM WRITTEN BY JOE IVANIC AND KLAUS RUEDENBERG
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--------------------------------------------------
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THE POINT GROUP = C1
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THE STATE SYMMETRY = A
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NUMBER OF CORE ORBITALS = 0
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NUMBER OF ACTIVE ORBITALS = 1
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NUMBER OF ALPHA ELECTRONS = 1 ( 1 ACTIVE)
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NUMBER OF BETA ELECTRONS = 1 ( 1 ACTIVE)
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NUMBER OF OCCUPIED ORBITALS = 1
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NUMBER OF CI STATES REQUESTED = 1
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NUMBER OF CI STARTING VECTORS = 1
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MAX. NO. OF CI EXPANSION VECTORS = 10
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SIZE OF INITIAL CI GUESS MATRIX = 300
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MAX. NO. OF CI ITERS/STATE = 100
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CI DIAGONALIZATION CRITERION = 1.00E-05
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PURE SPIN STATE AVERAGED 1E- AND 2E- DENSITY MATRIX OPTION=.T.
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STATE= 1 DM2 WEIGHT= 1.00000
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CORRELATION ENERGY ANALYSIS = F
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SYMMETRIES FOR THE 0 CORE, 1 ACTIVE ARE
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ACTIVE= A
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OPENING FILE DAFL30 WITH 81 LOGICAL RECORDS OF 361 WORDS
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WITH A MAXIMUM OF 81 PHYSICAL RECORDS OF 2048 WORDS
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------------------------------
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CASSCF INTEGRAL TRANSFORMATION
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------------------------------
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AO INTEGRALS WILL BE READ IN FROM DISK...
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NUMBER OF CORE MOLECULAR ORBITALS = 0
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NUMBER OF OCCUPIED MOLECULAR ORBITALS = 1
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TOTAL NUMBER OF MOLECULAR ORBITALS = 10
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TOTAL NUMBER OF ATOMIC ORBITALS = 10
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MEMORY WHICH WOULD BE NEEDED FOR SINGLE PASS TRANSFORMATION = 60888
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----- CHOOSING THREE STEPS TRANSFORMATION -----
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NUMBER OF WORDS USED = 60415
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NUMBER OF WORDS AVAILABLE = 200000000
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NUMBER OF PASSES = 8
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PASS # 1 COMPLETED IN 0.0 SECONDS.
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PASS # 2 IS ASSIGNED TO A DIFFERENT PROCESSOR.
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PASS # 3 IS ASSIGNED TO A DIFFERENT PROCESSOR.
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PASS # 4 COMPLETED IN 0.0 SECONDS.
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PASS # 5 IS ASSIGNED TO A DIFFERENT PROCESSOR.
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PASS # 6 COMPLETED IN 0.0 SECONDS.
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PASS # 7 IS ASSIGNED TO A DIFFERENT PROCESSOR.
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PASS # 8 IS ASSIGNED TO A DIFFERENT PROCESSOR.
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----- NUCLEAR REPULSION ENERGY = 0.71510439
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----- FROZEN CORE ENERGY = 0.00000000
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... SYMMETRY ... CPU = 0.00
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... (PQ|RS) -> (PQ|KL) ... CPU = 0.00
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... (PQ|KL) -> (IJ|KL) ... CPU = 0.00
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NUMBER OF (PQ|KL) INTEGRALS WRITTEN 27
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NUMBER OF (IJ|KL) INTEGRALS WRITTEN 1
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..... END OF CAS INTEGRAL TRANSFORMATION .....
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CPU 0: STEP CPU TIME= 0.00 TOTAL CPU TIME= 0.0 ( 0.0 MIN)
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TOTAL WALL CLOCK TIME= 0.2 SECONDS, CPU UTILIZATION IS 31.25%
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--------------------------------------------------
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AMES LABORATORY DETERMINANTAL FULL CI
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PROGRAM WRITTEN BY JOE IVANIC AND KLAUS RUEDENBERG
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--------------------------------------------------
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THE NUMBER OF DETERMINANTS HAVING SPACE SYMMETRY A
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IN POINT GROUP C1 WITH SZ= 0.0 IS 1
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WHICH INCLUDES 1 CSFS WITH S= 0.0
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THE DETERMINANT FULL CI REQUIRES 169336 WORDS
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SMALL CI MATRIX, JUST USING INCORE DIAGONALIZATION...
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CI EIGENVECTORS WILL BE LABELED IN GROUP=C1
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PRINTING ALL NON-ZERO CI COEFFICIENTS
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STATE 1 ENERGY= -1.0748118304 S= 0.00 SZ= 0.00 SPACE SYM=A
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ALP|BET| COEFFICIENT
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---|---|------------
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1 | 1 | 1.0000000
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..... DONE WITH DETERMINANT CI COMPUTATION .....
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CPU 0: STEP CPU TIME= 0.00 TOTAL CPU TIME= 0.0 ( 0.0 MIN)
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TOTAL WALL CLOCK TIME= 0.2 SECONDS, CPU UTILIZATION IS 31.25%
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--------------------------------------------------
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ONE AND TWO PARTICLE DENSITY MATRIX COMPUTATION
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PROGRAM WRITTEN BY JOE IVANIC AND KLAUS RUEDENBERG
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--------------------------------------------------
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30047 WORDS WILL BE USED TO FORM THE DENSITIES
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THE DENSITIES ARE STATE AVERAGED OVER 1 ROOT(S)
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STATE= 1 ENERGY= -1.0748118304 WEIGHT= 1.00000 S= 0.00
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SIEVING THE A SYMMETRY NONZERO DENSITY ELEMENTS IN GROUP C1
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1 NONZERO DM2 ELEMENTS WRITTEN IN 1 RECORDS TO FILE 15
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..... DONE WITH 1 AND 2 PARTICLE DENSITY MATRIX .....
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CPU 0: STEP CPU TIME= 0.00 TOTAL CPU TIME= 0.0 ( 0.0 MIN)
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TOTAL WALL CLOCK TIME= 0.2 SECONDS, CPU UTILIZATION IS 31.25%
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--------------------------------------
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APPROXIMATE SECOND-ORDER MCSCF PROGRAM
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--------------------------------------
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PROGRAM WRITTEN BY G.CHABAN, A.MARQUEZ, AND M.DUPUIS
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NUMBER OF WORDS NEEDED = 30762
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NUMBER AVAILABLE = 200000000
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----- GAMMA(IJKL)*(PQ|KL) PRODUCTS ----- CPU TIME = 0.000
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----- ORBITAL SYMMETRY ----- CPU TIME = 0.000
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----- FOCK OPERATORS CONSTRUCTION ----- CPU TIME = 0.000
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MICIT = 1 ASYMM = 0.288862 ROTMAX = 0.083882
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----- EFFECTIVE FOCK + ROTATE ORBS ----- CPU TIME = 0.000
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MICIT = 2 ASYMM = 0.178137 ROTMAX = 0.017169
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MICIT = 3 ASYMM = 0.154990 ROTMAX = 0.018357
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MICIT = 4 ASYMM = 0.130334 ROTMAX = 0.015471
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MICIT = 5 ASYMM = 0.109421 ROTMAX = 0.013180
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..... DONE WITH CASSCF ORBITAL UPDATE .....
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CPU 0: STEP CPU TIME= 0.01 TOTAL CPU TIME= 0.1 ( 0.0 MIN)
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TOTAL WALL CLOCK TIME= 0.2 SECONDS, CPU UTILIZATION IS 37.50%
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ITER TOTAL ENERGY DEL(E) LAGRANGIAN ASYMMETRY SQCDF MICIT DAMP
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1 -1.074811830 -0.074811830 0.288862 3 1 8.388E-02 5 0.0000
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----------START APPROXIMATE SECOND ORDER MCSCF----------
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2 -1.127659918 -0.052848088 0.041446 3 1 3.746E-04 1 0.0000
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3 -1.128647421 -0.000987504 0.008105 3 1 2.726E-05 1 0.0000
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4 -1.128699921 -0.000052500 0.000844 7 1 3.152E-08 1 0.0000
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5 -1.128700091 -0.000000169 0.000093 7 1 6.489E-10 1 0.0000
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6 -1.128700093 -0.000000002 0.000000 3 1 4.389E-15 1 0.0000
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--------------------
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LAGRANGIAN CONVERGED
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--------------------
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FINAL MCSCF ENERGY IS -1.1287000929 AFTER 6 ITERATIONS
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-MCCI- BASED ON OPTIMIZED ORBITALS
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----------------------------------
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PLEASE NOTE: IF THE ACTIVE ORBITALS ARE CANONICALIZED BELOW,
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THE FOLLOWING CI EXPANSION COEFFICIENTS AND THE DENSITY DO NOT
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CORRESPOND TO THE PRINTED ORBITALS. THE PRINTED EXPANSIONS MATCH
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THE ORBITALS USED DURING THE LAST ITERATION. IF YOU WISH TO SEE
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CI EXPANSIONS BASED ON THE CANONICAL (OR NATURAL) ORBITALS, YOU
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MUST RUN A CI CALCULATION WITH THAT ORBITAL CHOICE READ IN $VEC.
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CI EIGENVECTORS WILL BE LABELED IN GROUP=C1
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PRINTING ALL NON-ZERO CI COEFFICIENTS
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STATE 1 ENERGY= -1.1287000929 S= 0.00 SZ= 0.00 SPACE SYM=A
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ALP|BET| COEFFICIENT
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---|---|------------
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1 | 1 | 1.0000000
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DENSITY MATRIX OVER ACTIVE MO-S
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1
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1 2.0000000
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* * * WARNING * * *
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YOUR NATURAL ORBITALS HAVE 1 DOUBLY OCCUPIED ACTIVE ORBITALS.
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AT THE VERY LEAST, THIS IS A WASTE OF COMPUTER TIME,
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BUT IT MAY REVEAL A FLAW IN YOUR MCSCF COMPUTATION:
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CHECK YOUR FORMULATION OF THE ACTIVE SPACE,
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AS WELL AS MECHANICAL THINGS LIKE STARTING ORBITALS.
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FORMING THE "STANDARD FOCK OPERATOR" USING INTEGRALS FROM DISK...
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0 FILLED, 1 ACTIVE, AND 9 VIRTUAL ORBITALS WILL BE CANONICALIZED
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----------------------
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MCSCF NATURAL ORBITALS
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----------------------
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1
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2.0000
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A1G
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1 H 1 S 0.403665
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2 H 1 S 0.173763
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3 H 1 X 0.000000
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4 H 1 Y 0.000000
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5 H 1 Z 0.022497
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6 H 2 S 0.403665
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7 H 2 S 0.173763
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8 H 2 X 0.000000
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9 H 2 Y 0.000000
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10 H 2 Z -0.022497
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LZ VALUE ANALYSIS FOR THE MOS
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----------------------------------------
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MO 1 ( 1) HAS LZ(WEIGHT)= 0.00(100.0%)
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MO 2 ( 2) HAS LZ(WEIGHT)= 0.00(100.0%)
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MO 3 ( 3) HAS LZ(WEIGHT)= 0.00(100.0%)
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MO 4 ( 4) HAS LZ(WEIGHT)= 0.00(100.0%)
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MO 5 ( 5) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%)
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MO 6 ( 5) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%)
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MO 7 ( 6) HAS LZ(WEIGHT)= 0.00(100.0%)
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MO 8 ( 7) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%)
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MO 9 ( 7) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%)
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MO 10 ( 8) HAS LZ(WEIGHT)= 0.00(100.0%)
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------------------------
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MCSCF OPTIMIZED ORBITALS
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------------------------
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1 2 3 4 5
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-0.5924 0.1974 0.4793 0.9373 1.2929
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A1G A2U A1G A2U EU
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1 H 1 S 0.403665 0.150244 -0.700108 -0.760674 0.000000
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2 H 1 S 0.173763 1.958656 0.726373 1.617343 0.000000
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3 H 1 X 0.000000 0.000000 0.000000 0.000000 0.579044
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4 H 1 Y 0.000000 0.000000 0.000000 0.000000 0.000000
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5 H 1 Z 0.022497 0.014254 -0.011266 0.410218 0.000000
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6 H 2 S 0.403665 -0.150244 -0.700108 0.760674 0.000000
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7 H 2 S 0.173763 -1.958656 0.726373 -1.617343 0.000000
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8 H 2 X 0.000000 0.000000 0.000000 0.000000 0.579044
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9 H 2 Y 0.000000 0.000000 0.000000 0.000000 0.000000
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10 H 2 Z -0.022497 0.014254 0.011266 0.410218 0.000000
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6 7 8 9 10
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1.2929 1.9570 2.0435 2.0435 3.6105
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EU A1G EG EG A2U
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1 H 1 S 0.000000 -0.443728 0.000000 0.000000 2.686181
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2 H 1 S 0.000000 0.221065 0.000000 0.000000 0.050584
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3 H 1 X 0.000000 0.000000 0.000000 0.991350 0.000000
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4 H 1 Y 0.579044 0.000000 0.991350 0.000000 0.000000
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5 H 1 Z 0.000000 0.726901 0.000000 0.000000 2.026754
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6 H 2 S 0.000000 -0.443728 0.000000 0.000000 -2.686181
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7 H 2 S 0.000000 0.221065 0.000000 0.000000 -0.050584
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8 H 2 X 0.000000 0.000000 0.000000 -0.991350 0.000000
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9 H 2 Y 0.579044 0.000000 -0.991350 0.000000 0.000000
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10 H 2 Z 0.000000 -0.726901 0.000000 0.000000 2.026754
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.....DONE WITH MCSCF ITERATIONS.....
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CPU 0: STEP CPU TIME= 0.00 TOTAL CPU TIME= 0.1 ( 0.0 MIN)
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TOTAL WALL CLOCK TIME= 0.2 SECONDS, CPU UTILIZATION IS 30.00%
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----------------------------------------------------------------
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PROPERTY VALUES FOR THE MCSCF SELF-CONSISTENT FIELD WAVEFUNCTION
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----------------------------------------------------------------
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-----------------
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ENERGY COMPONENTS
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-----------------
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WAVEFUNCTION NORMALIZATION = 1.0000000000
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ONE ELECTRON ENERGY = -2.5027869625
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TWO ELECTRON ENERGY = 0.6589824787
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NUCLEAR REPULSION ENERGY = 0.7151043909
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------------------
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TOTAL ENERGY = -1.1287000929
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ELECTRON-ELECTRON POTENTIAL ENERGY = 0.6589824787
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NUCLEUS-ELECTRON POTENTIAL ENERGY = -3.5999685096
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NUCLEUS-NUCLEUS POTENTIAL ENERGY = 0.7151043909
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------------------
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TOTAL POTENTIAL ENERGY = -2.2258816400
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TOTAL KINETIC ENERGY = 1.0971815470
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VIRIAL RATIO (V/T) = 2.0287268283
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---------------------------------------
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MULLIKEN AND LOWDIN POPULATION ANALYSES
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---------------------------------------
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ATOMIC MULLIKEN POPULATION IN EACH MOLECULAR ORBITAL
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1
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2.000000
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1 1.000000
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2 1.000000
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WARNING! MCSCF POPULATIONS SHOWN ABOVE ARE FOR THE NATURAL ORBITALS.
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IGNORE THE ABOVE DATA FOR MCSCF FUNCTIONS WHICH ARE NOT OF -FORS- TYPE.
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THE FOLLOWING POPULATIONS ARE CORRECT FOR ANY MCSCF WAVEFUNCTION.
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----- POPULATIONS IN EACH AO -----
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MULLIKEN LOWDIN
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1 H 1 S 0.69705 0.59526
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2 H 1 S 0.29068 0.37365
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3 H 1 X 0.00000 0.00000
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4 H 1 Y 0.00000 0.00000
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5 H 1 Z 0.01227 0.03109
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6 H 2 S 0.69705 0.59526
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7 H 2 S 0.29068 0.37365
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8 H 2 X 0.00000 0.00000
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9 H 2 Y 0.00000 0.00000
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10 H 2 Z 0.01227 0.03109
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----- MULLIKEN ATOMIC OVERLAP POPULATIONS -----
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(OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2)
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1 2
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1 0.5794395
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2 0.4205605 0.5794395
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TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS
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ATOM MULL.POP. CHARGE LOW.POP. CHARGE
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1 H 1.000000 0.000000 1.000000 0.000000
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2 H 1.000000 0.000000 1.000000 0.000000
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MULLIKEN SPHERICAL HARMONIC POPULATIONS
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ATOM S P D F G H I TOTAL
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1 H 0.99 0.01 0.00 0.00 0.00 0.00 0.00 1.00
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2 H 0.99 0.01 0.00 0.00 0.00 0.00 0.00 1.00
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---------------------
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ELECTROSTATIC MOMENTS
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---------------------
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POINT 1 X Y Z (BOHR) CHARGE
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0.000000 0.000000 0.000000 0.00 (A.U.)
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DX DY DZ /D/ (DEBYE)
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0.000000 0.000000 0.000000 0.000000
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...... END OF PROPERTY EVALUATION ......
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CPU 0: STEP CPU TIME= 0.00 TOTAL CPU TIME= 0.1 ( 0.0 MIN)
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TOTAL WALL CLOCK TIME= 0.2 SECONDS, CPU UTILIZATION IS 30.00%
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580000 WORDS OF DYNAMIC MEMORY USED
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EXECUTION OF GAMESS TERMINATED NORMALLY Thu Jul 14 18:57:50 2016
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DDI: 263624 bytes (0.3 MB / 0 MWords) used by master data server.
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----------------------------------------
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CPU timing information for all processes
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========================================
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0: 0.62 + 0.57 = 0.120
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1: 0.57 + 0.62 = 0.120
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2: 0.76 + 0.58 = 0.135
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3: 0.56 + 0.67 = 0.124
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4: 0.45 + 0.64 = 0.110
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5: 0.60 + 0.68 = 0.129
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6: 0.44 + 0.67 = 0.112
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7: 0.68 + 0.67 = 0.136
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8: 0.345 + 1.654 = 2.00
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9: 0.451 + 1.553 = 2.05
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10: 0.442 + 1.556 = 1.999
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11: 0.462 + 1.636 = 2.99
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12: 0.474 + 1.740 = 2.215
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13: 0.459 + 1.759 = 2.219
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14: 0.444 + 1.698 = 2.143
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15: 0.448 + 1.524 = 1.973
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----------------------------------------
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-rw------- 1 keg56 kjordan 242 Jul 14 18:57 /scratch/3639572.clusman0a.frank.sam.pitt.edu/aldet1.F05
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-rw------- 1 keg56 kjordan 312 Jul 14 18:57 /scratch/3639572.clusman0a.frank.sam.pitt.edu/aldet1.F13.007
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-rw------- 1 keg56 kjordan 960 Jul 14 18:57 /scratch/3639572.clusman0a.frank.sam.pitt.edu/aldet1.F23
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